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# 1 The Primakoff 𝛾-pion Hybrid production process and kinematic variables (4-momenta): P1, P1′ = for initial/final pion, P2, P2′ = for initial/final target, k = for initial 𝛾, k′ = for final 𝜂.

Contributions to the International Workshop on Hadron Physics

with High Energy Muon and Hadron Beams at Fixed Target Experiments,

Workshop Chairmen S. Paul and F. Bradamante, Technical University Munich, Oct. 1999,

Tel Aviv U. Preprint TAUP-2605-99

Hybrid Meson Structure at COMPASS
Murray Moinestera, Suh Urk Chungb

a–School of Physics and Astronomy, R. and B. Sackler Faculty of Exact Sciences,
Tel Aviv University, 69978 Tel Aviv, Israel, e-mail: murraym$`\mathrm{@}`$tauphy.tau.ac.il
b–Department of Physics, Brookhaven National Laboratory,
Upton, NY 11973, USA, e-mail: suchung@qgs.phy.bnl.gov

Abstract

Objectives and Significance:

We describe a pion physics program attainable with the CERN COMPASS spectrometer, involving tracking detectors and an electromagnetic calorimeter. COMPASS can realize state-of-the-art pion beam hybrid meson and meson radiative transition studies. We review here the physics motivation for this program. We describe the beam, detector, trigger requirements, and hardware/software requirements for this program. The triggers for all this hybrid meson physics can be implemented for simultaneous data taking.

We will investigate hybrid meson production via pion-photon Primakoff and pion-Pomeron diffractive interactions. We will determine new properties of quark-antiquark-gluon hybrid mesons, using unique production methods, to improve our understanding of these exotic mesons.

Methodology:

The CERN COMPASS experiment uses 100-280 GeV beams ($`\mu `$, $`\pi `$), and magnetic spectrometers and calorimeters, to measure the complete kinematics of pion-photon and pion-Pomeron reactions. The COMPASS experiment is currently under construction, and scheduled to begin data runs in 2001. We carry out simulation studies to optimize the beam, detector, trigger, and hardware/software for achieving high statistics data with low systematic uncertainties in the hybrid meson component of this program. We will improve previous Primakoff Hybrid studies by three orders of magnitude. We implement special detectors and triggers for hybrid meson production reactions. We propose to prepare for these COMPASS pion beam hybrid studies by setting up with muon beam tests.

1. Description of Subject:

The COMPASS physics programs  include studies of pion-photon Primakoff and pion-Pomeron diffractive interactions using 100-280 GeV/$`c`$ negative pion beams in dedicated data runs. Hybrid mesons can be studied in this way, and can provide significant tests of QCD predictions. COMPASS Primakoff planning studies were described in recent workshop proceedings , and at COMPASS collaboration meetings.

1.1 Hybrid Mesons

The hybrid ($`q\overline{q}g`$) mesons, along with glueballs ($`gg`$) are some of the most interesting consequences of the non-Abelian nature of QCD. Detection of these exotic states is a long-standing experimental puzzle. The most popular approach for hybrid searches is to look for the ‘oddballs’—mesons with quantum numbers not allowed for ordinary $`q\overline{q}`$ states. For Primakoff/diffractive production, the outgoing mesons preserve the charge of the incoming beam, i.e. $`I=1`$ for the resonances under study. Then, the ‘oddball’ mesons for $`J2`$ come in the following variety:

| $`I^G(J^{PC})`$ | ‘Oddball’ |
| --- | --- |
| $`1^+(0^{})`$ | $`\rho _0`$ |
| $`1^+(0^+)`$ | $`b_0`$ |
| $`1^{}(1^+)`$ | $`\pi _1`$ |
| $`1^+(2^+)`$ | $`b_2`$ |

Barnes and Isgur first discussed hybrid meson properties, and more recently in the flux-tube model . In the flux-tube model, the mass of the lightest gluonic hybrid is predicted be around 1.9 GeV, with the quantum numbers of $`J^{PC}=1^+`$. Close and Page  predict that such a gluonic hybrid should decay into the following channels:

| $`b_1\pi `$ | $`f_1\pi `$ | $`\rho \pi `$ | $`\eta \pi `$ | $`\eta ^{}\pi `$ |
| --- | --- | --- | --- | --- |
| 170 | 60 | $`520`$ | $`010`$ | $`010`$ |

where the numbers refer to the partial widths in MeV. According to them, its total width must be larger than 235-270 MeV, since the $`s+\overline{s}`$ decay modes were not included. Recent updates on hybrid meson structure are given in Refs.

From more than a decade of experimental efforts at IHEP , CERN , KEK , and BNL , several hybrid candidates have been identified. More recently, new information came from the BNL E852 experiment , which studied the $`\pi ^{}p`$ interaction at 18 GeV/$`c`$. They reported two $`J^{PC}=1^+`$ resonant signals at masses of 1.4 and 1.6 GeV in $`\eta \pi ^{}`$ and $`\eta \pi ^0`$ systems, as well as in $`\pi ^+\pi ^{}\pi ^{}`$, $`\pi ^{}\pi ^0\pi ^0`$, $`\eta ^{}\pi ^{}`$ and $`f_1(1285)\pi ^{}`$. Also, a VES group  has published analyses of $`\eta \pi ^{}`$, $`\eta ^{}\pi ^{}`$, $`f_1(1285)\pi ^{}`$, $`b_1(1235)\pi ^{}`$ and $`\rho \pi ^{}`$ systems produced in $`\pi ^{}\mathrm{Be}`$ interactions at 37 GeV/$`c`$. VES sees the $`J^{PC}=1^+`$ wave clearly in all channels, and they report an indication of a resonance at 1.6 GeV. It is striking that the VES phase motion of the $`1^+`$ wave in $`\eta \pi ^{}`$ shows a rise at 1.4 GeV, identical to that of the BNL E852 data. The most recent information on the 1.4-GeV state comes from two analyses by the Crystal Barrel collaboration on the $`\overline{p}p`$ and $`\overline{p}n`$ annihilations at rest into $`\pi \pi \eta `$ ,. Their observed masses and widths are consistent with those of BNL E852. VES reports that the ratio of $`\eta ^{}\pi `$ to $`\eta \pi `$ $`P`$-waves at 1.4 GeV is low, while that at 1.6 GeV is high. This is considered as evidence that the hybrid nature of the exotic wave at 1.6 GeV is gluonic; i.e., its constituents are $`q+\overline{q}+\mathrm{gluon}`$, where $`q`$ stands for light nonstrange quarks.

The partial-wave analysis (PWA) of systems such as $`\eta \pi `$ or $`\eta ^{}\pi `$ in the mass region below 2 GeV requires care and experience. This is so because (1) this region is dominated by the strong $`2^+`$ ‘background’ ($`a_2`$ resonance), and (2) that the PWA may give ambiguous results  for the weaker $`1^+`$ wave. For Primakoff production, the hybrid production cross section may increase relative to the $`a_2`$ state, considering the estimated radiative widths. These are $`\mathrm{\Gamma }(a_2\pi \gamma )=300`$ keV, and $`\mathrm{\Gamma }(\pi _1\pi \gamma )90540`$ keV, as discussed in Section 2. Therefore, the PWA uncertainties for the $`1^+`$ wave will be different and may even improve. The problem generally is that the PWA of the $`\eta \pi `$ system must take into account $`S`$-, $`P`$\- and $`D`$-waves, and the number of observables is not sufficient to solve all equations unambiguously. The strength and phase ambiguities as a function of mass of different partial wave solutions are discussed in ref. . However, in certain experimental situations, the ambiguous solutions have relatively little impact on a particular exotic wave under study—such a situation seems to be the case with the BNL E852 data. In addition, it has been shown  that certain other assumptions, e.g., the rank-one condition, can be removed in a systematic study in which the mass-dependence of each partial wave is introduced explicitly into the analysis.

The masses and widths of $`\pi _1(1400)`$ meson in the decay channel $`\pi \eta `$ are summarized in Table I.

| Table I: Parameters for $`\pi _1(1400)\eta \pi `$ | | |
| --- | --- | --- |
| Expt. | Mass(MeV) | Width(MeV) |
| KEK | $`1323.1\pm 4.6`$ | $`143.2\pm 12.5`$ |
| BNL(’94) | $`1370\pm 16\genfrac{}{}{0pt}{}{\text{ }+\text{ }50}{\text{ }\text{ }30}`$ | $`385\pm 40\genfrac{}{}{0pt}{}{\text{ }+\text{ }65}{\text{ }\text{ }105}`$ |
| BNL(’95) | $`1359\genfrac{}{}{0pt}{}{\text{ }+\text{ }16+10}{\text{ }\text{ }1424}`$ | $`314\genfrac{}{}{0pt}{}{\text{ }+\text{ }31+9}{\text{ }\text{ }2966}`$ |
| CB | $`1400\pm 20\pm 20`$ | $`310\pm 50\genfrac{}{}{0pt}{}{\text{ }+\text{ }50}{\text{ }\text{ }30}`$ |
| CB | $`1360\pm 25`$ | $`220\pm 90`$ |

At a recent Workshop on Hadron Spectroscopy , the VES collaboration presented the results of a coupled-channel analysis of the $`\pi _1(1600)`$ meson in the channels $`\rho \pi `$, $`\eta ^{}\pi `$ and $`b_1(1235)\pi `$. Their results are consistent with the BNL results, as seen in Table II.

| Table II: Parameters for $`\pi _1(1600)`$ Decay | | | |
| --- | --- | --- | --- |
| Expt. | Mass(MeV) | Width(MeV) | Decay |
| BNL | $`1593\pm 8\genfrac{}{}{0pt}{}{\text{ }+\text{ }20}{\text{ }\text{ }47}`$ | $`168\pm 20\genfrac{}{}{0pt}{}{\text{ }+\text{ }150}{\text{ }\text{ }12}`$ | $`\rho \pi `$ |
| BNL | $`1596\pm 8`$ | $`387\pm 23`$ | $`\eta ^{}\pi `$ |
| VES | $`1610\pm 20`$ | $`290\pm 30`$ | $`\rho \pi `$,$`\eta ^{}\pi `$,$`b_1\pi `$ |

For both BNL E852 and VES data, it is not known what Regge exchanges are responsible for the production of the $`J^{PC}=1^+`$ exotic states at 1.4 and 1.6 GeV, Both the $`a_2(1320)`$ and the exotic waves are produced via natural-parity exchanges which include the Pomeron. If Pomeron exchange is indeed responsible the production, then diffractive production in COMPASS can provide an additional handle with which to tackle the study of exotic waves.

One can succinctly summarize the situation as follows: a production of the wave $`I^G(J^{PC})=1^{}(1^+)`$ is dependent on the strength of the $`\pi \rho `$ decay modes in the case of the Primakoff production, whereas in diffractive production the relative strengths depend on the supposed decay modes $`\pi _1(1400)\pi `$ and $`\pi _1(1600)\pi `$ of the tensor glueball (2++), since the Pomeron is thought to be on the Regge trajectory corresponding to the tensor glueball with a presumed mass around 2 GeV. Corresponding to the glueball decay $`G(2^{++})\pi ^+Hybrid`$, one expects diffractive production via $`\pi ^{}G(2^{++})Hybrid`$. This is an additional strong advantage of the COMPASS hybrid meson study. We can look forward to two complementary production modes of exotic mesons, increasing our chance for achieving a decisive advance on our understanding of the meson constituents. Finally, the E852 collaboration finds preliminary evidence of a third exotic meson at around 1.9 GeV. The search for this state as well as others can continue, with exciting new results anticipated. In summary, COMPASS can move into a forefront of hadron spectroscopy, by studying Primakoff and diffractive production of nonstrange light-quark hybrid mesons in the 1.4-2.5 GeV mass region, including all the hybrid candidates from previous studies.

1.2 Radiative Transitions

Radiative decay widths of mesons and baryons are powerful tools for understanding the structure of elementary particles and for constructing dynamical theories of hadronic systems. Straightforward predictions for radiative widths make possible the direct comparison of experiment and theory. The small value of branching ratios of radiative decays makes them difficult to measure directly, because of the large background decay $`\pi ^0`$s from strong decays. Studying the inverse reaction $`\gamma +\pi ^{}M^{}`$ provides a relatively clean method for the determination of the radiative widths. Very good tracking resolution is needed (and available through silicon strip detectors) to measure initial and final state momenta, and to thus exhibit the Primakoff signal at small momentum transfers, where the electromagnetic processes dominate over the strong interaction.

In COMPASS, we will study radiative transitions of incident mesons to higher excited states. We will obtain new data () for radiative transitions leading from the pion to a1(1260), a2(1320), and $`\rho `$ mesons. The previous Coulomb field measurements of the a1(1260) $`\pi \gamma `$ width () is $`0.64\pm 0.25`$ MeV; of the a2(1320) $`\pi \gamma `$ width  is 0.30 $`\pm `$ 0.06 MeV; and of the $`\rho \pi \gamma `$ width () is 60 to 81 keV. We will obtain independent and significantly higher precision data and statistics for these and higher resonances. This will be valuable in order to allow more meaningful comparisons with theoretical predictions, and as a normalization of the Hybrid meson studies.

1.3 Experimental Requirements

We consider the beam, target, detector, and trigger requirements for hybrid meson production and detection with minimum background contamination.

1.3.1 Monte Carlo Simulations

We carry out Monte Carlo simulations with HYBRID, an event generator adapted to COMPASS for Hybrid meson physics studies. For hybrid mesons, simulations  were carried out for the FNAL SELEX apparatus, a low rate forward spectrometer, otherwise very similar to COMPASS. SELEX however did not obtain quality hybrid physics data. We base our initial planning on the previous FNAL Primakoff experiments and on available SELEX simulations, while pursuing further simulations for COMPASS .

1.3.2 Beam Requirements

A beam Cherenkov detector (CEDARS) far upstream of the target provides $`\pi /K/p`$ identification. We will take data with both positive and negative beams. We may use a 280 GeV beam, the highest energy available at COMPASS, because Hybrid meson Primakoff production cross sections increase with increasing energy, and because the calorimeter acceptances are higher at the highest energy. Beam rates lower than the 40 MHz COMPASS design rate are planned for initial setup studies, in which many of the COMPASS systems (DAQ, detectors, etc.) must be implemented. We base our count rate estimates on beam intensities of 10 MHz ($`20\times 10^7`$ particles in a 2 second spill with a total cycle time of 14.8 seconds).

1.3.3 Target and Target Detectors

We mainly veto target break-up events by positioning veto scintillators around the target. We also veto target break-up events by selecting multiplicity 1 or 3 events in downstream hodoscopes H1 and H2 (Fig. 2) at the trigger level, and by selecting low-t events in the off-line analysis. Before and after the target, charged particles are tracked by high resolution tracking detectors. We achieve good angular resolution for the final state charged particles by minimizing the multiple scattering in the targets and detectors. The Primakoff targets will be Pb of 1% interaction length = 2 g/cm2 =0.30 radiation length, and other targets such as Cu of similar and also smaller radiation length. The beam and outgoing pion multiple Coulomb scattering in the target gives an rms angular resolution of about 40 $`\mu `$rad.

1.3.4 The Magnetic Spectrometer and the t-Resolution

The incoming beam momentum is measured with upstream SPS detectors. The final state pion and $`\gamma `$ momenta are measured with good resolution in downstream COMPASS magnetic spectrometers and in the photon calorimeter, respectively. Via the measurement of incident and final state momenta, we obtain a precise determination of the square of the four momentum transfer $`t`$ to the target nucleus. The small transverse momentum kick pT to the target and $`t`$ are related by $`t=p_T^2`$. We aim for a pT resolution or about 10 MeV/c, corresponding to resolution $`\mathrm{\Delta }t=2\times 10^4`$ GeV2 for production of a 2 GeV Hybrid. This goal is based on the need to minimize contributions to the Coulomb Primakoff data from diffractive production. A peak in the $`t`$ distribution at low $`t`$ provides the main signature of the Primakoff process, and the means to separate Primakoff from diffractive scattering. The Pb diffractive data for example falls as $`\mathrm{exp}(t/0.0025)`$ with t expressed in GeV2. Our t-resolution goal is then about a factor of 10 smaller than the slope in t observed for diffractive data on a Pb target. This goal is clearly achievable, as one may see from the t distributions measured at a low statistics but high resolution experiment for $`\pi ^{}\pi ^{}\pi ^0`$  and $`\pi ^{}\pi ^{}\gamma `$  Primakoff scattering at 200 GeV at FNAL. The t distribution of the $`\pi ^{}\pi ^{}\gamma `$  data agrees well with the Primakoff formalism out to t = $`10^3`$ GeV2, which indicates that the data are indeed dominated by Coulomb production.

1.3.5 The Photon Calorimeter ECAL2

The momentum kicks of the two COMPASS magnets are set $`\mathrm{𝑎𝑑𝑑𝑖𝑡𝑖𝑣𝑒}`$ for maximum deflection of the beam from the zero degree (neutral ray) line. This maximizes the distance from the zero degree line to the beam hole in ECAL2 (located about 30 meters from target), and attains an acceptable distance of at least 10 cm between the zero degree line and the deflected beam position at ECAL2 for the proposed 280 GeV beam energy. The hole size and position must be optimized to minimize the number of pions hitting ECAL2 blocks at the hole perimeter. The Primakoff $`\gamma `$’s are centered around the zero degree line, and a good $`\gamma `$ measurement requires clean signals from 9 blocks, centered on the hit block. The ADC electronic readouts for these blocks have been designed and are being built.

As can be seen in Fig. 1, COMPASS needs to also detect $`\eta `$s for the hybrid study. The two $`\gamma `$s from $`\eta `$ decay have half-opening angles $`\theta _{\gamma \gamma }^h`$ for the symmetric decays of $`\theta _{\gamma \gamma }^h=m/E_\eta `$, where m is the mass ($`\eta `$) and Eη is the $`\eta `$ energy. Opening angles are somewhat larger for asymmetric decays. In order to catch about 50% of the decays, it is necessary to subtend a cone with double that angle, i.e. $`\pm 2m/E_\eta `$, neglecting the angular spread of the original $`\eta `$s around the beam direction. Consider an ECAL2 $`\gamma `$ detector with a circular active area with 2 m diameter. Consider the $`\pi \eta `$ channel. For an ECAL2 of 1 m radius at 30 m from the target, $`\eta `$s above Eη=33 GeV are therefore accepted. At half this energy, the acceptance practically vanishes. The acceptance of course depends on the Hybrid mass, mostly between 1.4 and 2.5 GeV for the planned COMPASS study. Detailed Monte Carlo studies are in progress for the different possibly Hybrid decay modes, for a range of assumed masses. One also must consider the efficiency that the two $`\gamma `$s are sufficiently separated, to be able to get a position and energy measurement for each of them. For the $`\pi `$f1 channel, with for example $`f_1\pi \pi \eta `$, the $`\eta `$s will have low energy, and therefore large gamma angles. To maintain good acceptance for low energy $`\eta `$s, the ECAL2 diameter should be 2 m or more.

Primakoff physics requires a very good position and energy resolution of photon calorimeters. The ECAL2 blocks will have their gains well matched, and their analog signals will be electronically summed and discriminated to provide a trigger signal on minimal energy deposit. For the precise monitoring of the energy calibration of the photon calorimeters, COMPASS will use a dedicated laser system .

1.3.6 The Primakoff Trigger

We design  the COMPASS Primakoff/Diffractive hybrid meson trigger to enhance the acceptance and statistics, and also to yield a trigger rate closer to the natural rate given by the low hybrid cross sections. The trigger should suppress the beam rate by a factor 103-104 or better, while also achieving high acceptance. The resulting rate will be significantly lower than the maximum of 105 per second DAQ limit in COMPASS . We veto target break-up events via veto scintillators around the target. For hybrid meson physics, the trigger uses the characteristic hybrid decay pattern: one or three charged hadrons with gamma hits, or three charged hadrons and no gamma hits. The hybrid trigger  for the $`\pi \eta `$ hybrid decay channel (charged particle multiplicity =1) is based on a determination of the pion energy loss (via its characteristic angular deflection), correlated in downstream scintillator hodoscopes stations (H1 versus H2) with the aid of a fast matrix chip, as shown in Fig. 2. The chip was designed and already tested for the analogous COMPASS energy-loss trigger for the muon beam runs.

We will also test alternative and/or complementary trigger concepts. We have already successfully carried out trigger tests at the CERN test channels, and made reports at COMPASS collaboration meetings. For example, the non-interacting beam may be detected and vetoed by the Beam Kill veto trigger detectors BK1/BK2, which follow the pion trajectory, as shown in Fig. 2. This Beam Kill idea must be tested. It requires very fine segmentation for the BK1 and BK2 detectors to be able to accept a 40 MHz beam rate, and it requires very high efficiency since detector inefficiencies in killing the beam can lead to artificially high trigger rates. We will test the energy loss trigger described above, with and without adding the beam kill trigger capability. Depending on the results, we will make a decision on implementing the BK detectors. Even if finally not implemented for the data taking, tests with the beam killer detectors will be valuable for setting up the energy loss trigger.

We foresee a three-level Primakoff trigger scheme: T0 = beam definition, T1 = event topology, T2 = online software filter. T0 is a fast logical signal that includes upstream CEDARS Cherenkov detectors for beam PID. T1 is a downstream coincidence between scintillation H1-H2 hodoscope signals, with charged particle multiplicity 1 ($`\pi ^{}`$) or 3 (2 negative, one positive) conditions. T2 is an intelligent software filter, placed in the DAQ stream after the event builder, which counts the number of reconstructed track segments upstream and downstream from the target, and also sets cuts on event quality characteristics (goodness of kink or vertex reconstruction, cuts on the t-distribution, etc.).

As an example, for MHY near 1.5 GeV, HY $`\pi ^{}\eta `$ events can have 40-235 GeV pions at angles larger than 0.5 mrad, close to the non-interacting 280 GeV beam, and two forward photons at angles less than 30 mrad. Pions with energy lower than 40 GeV are blocked by the magnet yokes. The kinematic variables for the HY $`\pi ^{}\eta `$ Primakoff process are shown in Fig. 1. A virtual photon from the Coulomb field of the target nucleus interacts with the pion, a Hybrid meson is produced and decays to $`\pi ^{}\eta `$ at small forward angles in the laboratory frame, while the target nucleus (in the ground state) recoils coherently with a small transverse kick pT. The peak at small target $`p_T`$ used to identify the Primakoff process is measured offline using the beam and vertex silicon detectors. For diffractive processes, the beam pion interacts with an exchanged Pomeron.

The T1 trigger scheme (for photon-pion reactions with one charged pion and two photons in the final state) for an assumed 280 GeV pion beam is shown in Fig. 2. BK1 and BK2 are small scintillator hodoscopes; while H1 and H2 are larger scintillator hodoscopes with larger segmentation, all in the beam bend plane. The beam passes through holes in H1 and H2. An anticoincidence in the “beam” region of BK1 and BK2 can be used to veto non-interacting beam pions. According to Monte Carlo simulation, a 30 GeV energy loss condition achieves beam suppression with 99.8% efficiency, while maintaining 100% efficiency for all Primakoff scattered pions with momenta at least 30 GeV/c lower than the beam momentum. For a trigger that accepts Primakoff scattered pions with momenta at least 45 GeV/c lower than the beam momentum, beam suppression is of course yet better. For the case of one charged pion in the final state, we require an ECAL2 $`\gamma `$ signal above 45 GeV in coincidence with a final-state pion in the energy range $`(40235\mathrm{GeV})`$. The threshold for the ECAL2 $`\gamma `$ signal is set to match the kinematic region of Primakoff scattered pions that satisfy the 45 GeV energy loss trigger condition. The BK1 and BK2 hodoscope sizes are optimized for beam pions. We measure the energy loss of the $`\pi ^{}`$ via characteristic angular deflections, correlated with hits in the H1 versus H2 hodoscopes. A fast matrix chip is used for this purpose, as developed for the standard muon energy-loss trigger in planned COMPASS studies of gluon polarization in the proton. A coincidence based on H1/H2 hodoscope correlations, with multiplicity=1 condition, where the H1-H2 line projects back to the target beam spot, is used to trigger on the Primakoff decay pion in the $`\pi ^{}\eta `$ channel.

This trigger configuration for Primakoff scattering strongly suppresses backgrounds associated with both non-interacting beam particles and those involving nuclear interaction of pions in the target and in COMPASS apparatus. The Primakoff trigger design suppresses the beam rate by up to a factor 103-104, achieving high acceptance efficiency for events versus the important kinematic variables. The diffractive cross sections leading to the $`\pi ^{}\pi ^0\pi ^0`$ and $`\pi ^{}\pi ^{}\pi ^+`$ final states are large. Since we aim to also observe diffractive production, we may need to prescale the triggers for such strong channels.

We will study the acceptance of this trigger in COMPASS for the $`\pi ^{}\eta `$ hybrid meson decay mode using our MC code HYBRID , which generates Primakoff pion-photon hybrid meson production interactions, with realistic beam phase space. We will also study the $`\pi f_1`$ and other decay mode acceptances with HYBRID. The T1 trigger scheme for the $`\pi f_1`$ decay channel is based on part or all of the following: a multiplicity = 3 condition, condition of one positive and 2 negative tracks, condition that one can find 3 H1-H2 track lines that all point back to the small beam spot on target, condition that the total energy associated with the tracks and $`\gamma `$ energy is of order 280 GeV. How many of these conditions we include depends on how low a trigger rate we may easily achieve with minimum bias. For the case of three charged particles and also $`\gamma `$s in the final state, the trigger rate is lower than the beam rate by a lower factor than for $`\pi \eta `$, but still lower than the COMPASS DAQ limit. In addition, the H1 and H2 hodoscope may veto charged particles with larger angles than expected for all the hybrid decay channels, and also events with multiplicity higher than 3.

Minimum material (radiation and interaction lengths) in COMPASS will give a clean (low background) trigger. This is so since $`\gamma `$s may arrive at ECAL2 with minimum interaction losses, while producing minimum background interactions. That is, it is best to use a minimally instrumented COMPASS apparatus for Primakoff and Diffractive hybrid meson structure studies.

2. Objectives and Expected Significance

COMPASS can contribute significantly to the further investigation of hybrids by studying Primakoff and Diffractive production of $`I^G(J^{PC})=1^{}(1^+)`$$`\pi _1`$’—or more generally $`I^G(J^{PC})=1^+(0^+)`$$`b_0`$’ or $`I^G(J^{PC})=1^+(2^+)`$$`b_2`$’—hybrids. The possibilities for Primakoff production of the $`\pi _1`$ with energetic pion beams, and detection via different decay channels, were discussed previously in Refs. , and Monte Carlo simulations for this physics are in progress for COMPASS . The experiment will be run with the COMPASS spectrometer, consisting of the spectrometer magnets, the central tracking detectors, the ECAL2 calorimeter, and a relatively simple trigger. The COMPASS Primakoff trigger will allow observation of the $`\pi _1`$ via the $`\eta \pi ^{}`$ decay mode. With a relative $`P`$-wave (L=1), the $`\eta \pi ^{}`$ system has $`J^{PC}=1^+`$. The other decay channels of $`\pi _1`$ may be studied simultaneously in COMPASS by relatively simple particle multiplicity triggers (three charged particles in final state, etc.).

We make rough estimates of the statistics attainable for hybrid production in the COMPASS experiment. Monte Carlo simulations in progress will refine these estimates. We assume a 125-1250$`\mu `$b Hybrid meson production cross section per Pb nucleus (near 1.5 GeV mass). This estimate is based on two considerations. First, a straightforward application of VDM with $`\rho \gamma `$ coupling g$`{}_{\rho \gamma }{}^{2}/\pi `$=2.5, gives a width of $`\mathrm{\Gamma }(\pi _1\pi \gamma `$) = 75-750 keV for a 1.5 GeV Hybrid, assuming $`\mathrm{\Gamma }(\pi _1\pi \rho `$)= 10-100 MeV, a range corresponding to 3.3-33% of the claimed 1.5 GeV hybrid width. Integrating the Primakoff Hybrid production differential cross section for a 280 GeV pion beam with this $`\mathrm{\Gamma }(\pi _1\pi \gamma `$) width gives 125-1250 $`\mu `$b. Second, a FNAL E272 measurement indicated (but with high uncertainty) that $`\mathrm{\Gamma }(\pi _1\pi \gamma )\times BR(\pi _1\pi f_1)250`$ keV for a 1.6 GeV Hybrid candidate. This would be consistent with the above maximum VDM $`\mathrm{\Gamma }(\pi _1\pi \gamma `$) estimate for BR($`\pi _1\pi f_1`$) = 33%. With a total $`\pi `$ inelastic cross section per Pb nucleus of 0.8 barn, the Primakoff Hybrid production event rate R (events per interaction) is then R= 1.6-16 $`\times `$ 10-4.

In four months of running, we obtain 1.4 $`\times `$ 1013 beam pions. With a 1% interaction length target, we obtain 1.4 $`\times `$ 1011 interactions. Therefore, one obtains 2.2-22$`\times `$107 Hybrid Primakoff events at 100% efficiency. We assume now a 50% accelerator operation efficiency. We also estimate a global 10% average detection efficiency over all decay channels for tracking, $`\gamma `$ detection, $`\eta `$ acceptance and identification, trigger acceptance, global geometric acceptance, and event reconstruction efficiency. All these effects give a global efficiency of 5%. Therefore, we may expect to observe a total of 1.1-11$`\times `$106 Hybrid decays in all decay channels. For example, following the Close and Page predictions, we may expect 24% in $`\pi f_1`$, 2-8% in $`\pi \rho `$, 67% in b$`{}_{1}{}^{}\pi `$, 0-4% in $`\eta \pi `$, 0-4% in $`\eta ^{}\pi `$, etc.

For 2, 2.5, 3.0 GeV mass Hybrids, the number of useful events decreases by factors of 6, 25, and 100, respectively. But even in these cases, assuming again a global 5% efficiency, that represents very interesting potential samples of 1.8-18$`\times `$105, 4.4-44$`\times `$104, and 1.1-11$`\times `$104 Hybrid meson detected events, with masses 2, 2.5, and 3 GeV respectively.

COMPASS can study hybrid meson candidates near 1.4, 1.6, 1.9 GeV produced by the Primakoff and Diffractive processes. COMPASS should also be sensitive to pionic hybrids in the 2-3 GeV mass range. We may obtain superior statistics for hybrid states if they exist, and via a different production mechanism, without possible complication by hadronic final state interactions. We may also get important data on the different decay modes for this state. The observation of these/other hybrids in different decay modes and in a different experiment would constitute the next important step following the evidence so far reported.

COMPASS provides a unique opportunity to investigate QCD hybrid exotics, via diffractive and Primakoff production. Taking into account the very high beam intensity, fast data acquisition, high acceptance and good resolution of the COMPASS setup, one can expect from COMPASS the highest statistics and a ‘systematics-free’ data sample that includes many tests to control possible systematic errors. Intercomparisons between COMPASS and other experiments with complementary methodologies should allow fast progress on understanding hybrid meson structure, and on fixing the systematic uncertainties.

3. Plan of Operation:

COMPASS studies hybrid meson structure via the scattering of high energy pions from “photon” and “Pomeron” targets. We use 100-280 GeV beams ($`\mu `$, $`\pi `$) and magnetic spectrometers and calorimeters to measure the complete kinematics of pion-photon and pion-Pomeron hybrid production reactions. Initial COMPASS set up runs are scheduled for Summer 2000. COMPASS will then study “proton spin” using a muon beam to measure the gluon polarization, and Hybrid meson structure using a pion beam. These programs will benefit from high statistics, excellent beam focusing and momentum analysis, and dedicated low background runs. We will analyze pion and muon test run data, we will carry out simulation studies, and we will plan and analyze dedicated COMPASS runs to maximize quality results.

More accurate physics and trigger simulations are required using the new C-programmed COMPASS GEANT package. This code should include the updated experimental setup, trigger and the DAQ schemes, accurate magnetic field mapping, and event reconstruction. We work on this package, incorporating a Primakoff hybrid meson structure event generator. We develop COMPASS event reconstruction algorithms, and test them on GEANT simulated events.

For the COMPASS Hybrid meson structure effort, we need to plan, construct and implement all hardware and software for the trigger. We will prepare the COMPASS pion-photon Primakoff trigger system by the following phases: (1) continue to investigate the hodoscope matrix energy loss and multiplicity 3 triggers, mentioned above, via MC simulations, (2) refine our MC trigger simulations using COMGEANT, (3) construct the trigger hardware, including an upgrade of the existing CEDARS Cherenkov beam PID detector, scintillation hodoscopes, fast signal summing circuitry, mechanical supports, etc., (5) install the system at CERN, (6) set up the trigger detectors and electronics in the COMPASS muon beam, (7) take preliminary data with muons, writing event reconstruction algorithms, and checking trigger performance, (8) use it for running the COMPASS hybrid meson structure experiment with pion beams.

4. Acknowledgments:

This work was supported by the Israel Science Foundation founded by the Israel Academy Sciences and Humanities, Jerusalem, Israel; and the US Department of Energy. Thanks are due to F. Bradamante, S. Paul, L. Landsberg, T. Ferbel, D. Casey, G. Mallot, H.-W. Siebert, V. Steiner, D. von Harrach, A. Bravar, M. Faessler, A. Singovski, J. Pochodzalla, A. Olchevski, S. Prakhov, Y. Khokhlov, H. Willutzki, and T. Walcher for valuable discussions.


format: text

text:
# Fages’ Theorem and Answer Set Programming

## Introduction

This note is about the relationship between the completion semantics (?) and the answer set (“stable model”) semantics (?) for logic programs with negation as failure. The study of this relationship is important in connection with the emergence of answer set programming (???). Whenever the two semantics are equivalent, answer sets can be computed by a satisfiability solver, and the use of “answer set solvers” such as smodels111http://saturn.hut.fi/pub/smodels/ . and dlv222http://www.dbai.tuwien.ac.at/proj/dlv/ . is unnecessary.

Consider a finite propositional (or grounded) program $`\mathrm{\Pi }`$ without classical negation, and a set $`X`$ of atoms. If $`X`$ is an answer set for $`\mathrm{\Pi }`$ then $`X`$, viewed as a truth assignment, satisfies the completion of $`\mathrm{\Pi }`$. The converse, generally, is not true. For instance, the completion of

$$pp$$
(1)
is $`pp`$. This formula has two models $`\mathrm{}`$, $`\{p\}`$; the first is an answer set for (1), but the second is not. François Fages \[?\] defined a syntactic condition on logic programs that implies the equivalence between the two semantics—“positive-order-consistency,” also called “tightness” (?). What he requires is the existence of a function $`\lambda `$ from atoms to nonnegative integers (or, more generally, ordinals) such that, for every rule

$$A_0A_1,\mathrm{},A_m,\text{not}A_{m+1},\mathrm{},\text{not}A_n$$

in $`\mathrm{\Pi }`$,

$$\lambda (A_1),\mathrm{},\lambda (A_m)<\lambda (A_0).$$

It is clear, for instance, that program (1) is not tight. Fages proved that, for a tight program, every model of its completion is an answer set. Thus, for tight programs, the completion semantics and the answer set semantics are equivalent.

Our generalization of Fages’ theorem allows us to draw similar conclusions for some programs that are not tight. Here is one such program:

$$\begin{array}{c}p\text{not}q,\hfill \\ q\text{not}p,\hfill \\ pp,r.\hfill \end{array}$$
(2)
It is not tight. Nevertheless, each of the two models $`\{p\}`$, $`\{q\}`$ of its completion

$$\begin{array}{c}p\neg q(pr),\hfill \\ q\neg p,\hfill \\ r\hfill \end{array}$$

is an answer set for (2).

The idea of this generalization is to make function $`\lambda `$ partial. Instead of tight programs, we will consider programs that are “tight on a set of literals.”

First we relate answer sets to a model-theoretic counterpart of completion introduced in (?), called supportedness. This allows us to make the theorem applicable to programs with both negation as failure and classical negation, and to programs with infinitely many rules.333The familiar definition of completion (see Appendix) is applicable to finite programs only, unless we allow infinite disjunctions in completion formulas. Then a corollary about completion is derived, and applied to a logic programming representation of the blocks world due to Ilkka Niemelä. We show how the satisfiability solver sato (?) can be used to find answer sets for that representation, and compare the performance of smodels and sato on several benchmarks.

## Generalized Fages’ Theorem

We define a rule to be an expression of the form

$$\text{Head}L_1,\mathrm{},L_m,\text{not}L_{m+1},\mathrm{},\text{not}L_n$$
(3)
$`(nm0)`$ where each $`L_i`$ is a literal (propositional atom possibly preceded by classical negation $`\neg `$), and Head is a literal or the symbol $``$. A rule (3) is called a fact if $`n=0`$, and a constraint if $`\text{Head}=`$. A program is a set of rules. The familiar definitions of answer sets, closed sets and supported sets for a program, as well as the definition of the completion of a program, are reproduced in the appendix.

Instead of “level mappings” used by Fages, we consider here partial level mappings—partial functions from literals to ordinals. A program $`\mathrm{\Pi }`$ is tight on a set $`X`$ of literals if there exists a partial level mapping $`\lambda `$ with the domain $`X`$ such that, for every rule (3) in $`\mathrm{\Pi }`$, if $`\text{Head},L_1,\mathrm{},L_mX`$ then

$$\lambda (L_1),\mathrm{},\lambda (L_m)<\lambda (\text{Head}).$$

(For the constraints in $`\mathrm{\Pi }`$ this condition holds trivially, because the head of a constraint is not a literal and thus cannot belong to $`X`$.)

###### Theorem

For any program $`\mathrm{\Pi }`$ and any consistent set $`X`$ of literals such that $`\mathrm{\Pi }`$ is tight on $`X`$, $`X`$ is an answer set for $`\mathrm{\Pi }`$ iff $`X`$ is closed under and supported by $`\mathrm{\Pi }`$.

The proof below is almost unchanged from the proof of Fages’ theorem given in (?, Section 7.4).

###### Lemma

For any program $`\mathrm{\Pi }`$ without negation as failure and any consistent set $`X`$ of literals such that $`\mathrm{\Pi }`$ is tight on $`X`$, if $`X`$ is closed under and supported by $`\mathrm{\Pi }`$, then $`X`$ is an answer set for $`\mathrm{\Pi }`$.

Proof: We need to show that $`X`$ is minimal among the sets closed under $`\mathrm{\Pi }`$. Assume that it is not. Let $`Y`$ be a proper subset of $`X`$ that is closed under $`\mathrm{\Pi }`$, and let $`\lambda `$ be a partial level mapping establishing that $`\mathrm{\Pi }`$ is tight on $`X`$. Take a literal $`LXY`$ such that $`\lambda (L)`$ is minimal. Since $`X`$ is supported by $`\mathrm{\Pi }`$, there is a rule

$$LL_1,\mathrm{},L_m$$

in $`\mathrm{\Pi }`$ such that $`L_1,\mathrm{},L_mX`$. By the choice of $`\lambda `$,

$$\lambda (L_1),\mathrm{},\lambda (L_m)<\lambda (L).$$

By the choice of $`L`$, we can conclude that

$$L_1,\mathrm{},L_mY.$$

Consequently $`Y`$ is not closed under $`\mathrm{\Pi }`$, contrary to the choice of $`Y`$.

Proof of the Theorem: Left-to-right, the proof is straightforward. Right-to-left: assume that $`X`$ is closed under and supported by $`\mathrm{\Pi }`$. Then $`X`$ is closed under and supported by $`\mathrm{\Pi }^X`$. Since $`\mathrm{\Pi }`$ is tight on $`X`$, so is $`\mathrm{\Pi }^X`$. Hence, by the lemma, $`X`$ is an answer set for $`\mathrm{\Pi }^X`$, and consequently an answer set for $`\mathrm{\Pi }`$.

In the special case when $`\mathrm{\Pi }`$ is a finite program without classical negation, a set of atoms satisfies the completion of $`\mathrm{\Pi }`$ iff it is closed under and supported by $`\mathrm{\Pi }`$. We conclude:

###### Corollary 1

For any finite program $`\mathrm{\Pi }`$ without classical negation and any set $`X`$ of atoms such that $`\mathrm{\Pi }`$ is tight on $`X`$, $`X`$ is an answer set for $`\mathrm{\Pi }`$ iff $`X`$ satisfies the completion of $`\mathrm{\Pi }`$.

For instance, program (2) is tight on the model $`\{p\}`$ of its completion: take $`\lambda (p)=0`$. By Corollary 1, it follows that $`\{p\}`$ is an answer set for (2). In a similar way, the theorem shows that $`\{q\}`$ is an answer set also.

By $`\text{pos}(\mathrm{\Pi })`$ we denote the set of all literals that occur without negation as failure at least once in the body of a rule of $`\mathrm{\Pi }`$.

###### Corollary 2

For any program $`\mathrm{\Pi }`$ and any consistent set $`X`$ of literals disjoint from $`\text{pos}(\mathrm{\Pi })`$, $`X`$ is an answer set for $`\mathrm{\Pi }`$ iff $`X`$ is closed under and supported by $`\mathrm{\Pi }`$.

###### Corollary 3

For any finite program $`\mathrm{\Pi }`$ without classical negation and any set $`X`$ of atoms disjoint from $`pos(\mathrm{\Pi })`$, $`X`$ is an answer set for $`\mathrm{\Pi }`$ iff $`X`$ satisfies the completion of $`\mathrm{\Pi }`$.

To derive Corollary 2 from the theorem, and Corollary 3 from Corollary 1, take $`\lambda (L)=0`$ for every $`LX`$.

Consider, for instance, the program

$$\begin{array}{c}p\text{not}q,\hfill \\ q\text{not}p,\hfill \\ rr,\hfill \\ pr.\hfill \end{array}$$
(4)
The completion of (4) is

$$\begin{array}{c}p\neg qr,\hfill \\ q\neg p,\hfill \\ rr.\hfill \end{array}$$

The models of these formulas are $`\{p\}`$, $`\{q\}`$ and $`\{p,r\}`$. The only literal occurring in the bodies of the rules of (4) without negation as failure is $`r`$. In accordance with Corollary 3, the models of the completion that do not contain $`r`$—sets $`\{p\}`$ and $`\{q\}`$—are answer sets for (4).

## Planning in the Blocks World

As a more interesting example, consider a logic programming encoding of the blocks world due to Ilkka Niemelä. The main part of the encoding consists of the following schematic rules:

```

goal :- time(T), goal(T).
:- not goal.

goal(T2) :- nextstate(T2,T1), goal(T1).

moveop(X,Y,T):-
   time(T), block(X), object(Y), X != Y,
   on_something(X,T), available(Y,T),
   not covered(X,T), not covered(Y,T),Ψ
   not blocked_move(X,Y,T).

on(X,Y,T2) :-
   block(X), object(Y), nextstate(T2,T1),
   moveop(X,Y,T1).

on_something(X,T) :-
   block(X), object(Z), time(T), on(X,Z,T).

available(table,T) :- time(T).

available(X,T) :-
   block(X), time(T), on_something(X,T).

covered(X,T) :-
   block(Z), block(X), time(T), on(Z,X,T).

on(X,Y,T2) :-
   nextstate(T2,T1), block(X), object(Y),
   on(X,Y,T1), not moving(X,T1).

moving(X,T) :- time(T), block(X), object(Y),
   moveop(X,Y,T).

blocked_move(X,Y,T):-
   block(X), object(Y), time(T), goal(T).

blocked_move(X,Y,T) :-
   time(T), block(X), object(Y),
   not moveop(X,Y,T).

blocked_move(X,Y,T) :-
   block(X), object(Y), object(Z), time(T),
   moveop(X,Z,T), Y != Z.

blocked_move(X,Y,T) :-
   block(X), object(Y), time(T), moving(Y,T).

blocked_move(X,Y,T) :-
   block(X), block(Y), block(Z), time(T),
   moveop(Z,Y,T), X != Z.

:- block(X), time(T), moveop(X,table,T),
   on(X,table,T).

:- nextstate(T2,T1), block(X), object(Y),
   moveop(X,Y,T1), moveop(X,table,T2).

nextstate(Y,X) :- time(X), time(Y),
   Y = X + 1.

object(table).
object(X) :- block(X).

```

To solve a planning problem, we combine these rules with

1. a set of facts defining time/1 as an initial segment of nonnegative integers, for instance

```
  time(0).   time(1).   time(2).

```
2. a set of facts defining block/1, such as

```
  block(a).  block(b).  block(c).

```
3. a set of facts encoding the initial state, such as

```
  on(a,b,0).  on(b,table,0).

```
4. a rule that encodes the goal, such as

```
  goal(T) :- time(T), on(a,b,T), on(b,c,T).

```

The union is given as input to the “intelligent grounding” program lparse, and the result of grounding is passed on to smodels (?, Section 7). The answer sets for the program correspond to valid plans.

Concurrently executed actions are allowed in this formalization as long as their effects are not in conflict, so that they can be arbitrarily interleaved.

The schematic rules above contain the variables T, T1, T2, X, Y, Z that range over the object constants occurring in the program, that is, over the nonnegative integers that occur in the definition of time/1, the names of blocks a, b,$`\mathrm{}`$ that occur in the definition of block/1, and the object constant table.

The expressions in the bodies of the schematic rules that contain = and != restrict the constants that are substituted for the variables in the process of grounding. For instance, we understand the schematic rule

```
nextstate(Y,X) :- time(X), time(Y),
   Y = X + 1.

```

as an abbreviation for the set of all ground instances of

```
nextstate(Y,X) :- time(X), time(Y).

```

in which X and Y are instantiated by a pair of consecutive integers. The schematic rule

```
blocked_move(X,Y,T) :-
   block(X), object(Y), object(Z), time(T),
   moveop(X,Z,T), Y != Z.

```

stands for the set of all ground instances of

```
blocked_move(X,Y,T) :-
   block(X), object(Y), object(Z), time(T),
   moveop(X,Z,T).

```

in which Y and Z are instantiated by different object constants.

According to this understanding of variables and “built-in predicates,” Niemelä’s schematic program, including rules (i)–(iv), is an abbreviation for a finite program BW in the sense defined above.

In the proposition below we assume that schematic rule (iv) has the form

```
   goal(T) :- time(T), ...

```

where the dots stand for a list of schematic atoms with the predicate symbol on and the last argument T.

###### Proposition

Program BW is tight on each of the models of its completion.

###### Lemma

For any atom of the form nextstate(Y,X) that belongs to a model of the completion of program BW, $`𝚈=𝚇+1`$.

Proof: The completion of BW contains the formula

$$\mathrm{𝚗𝚎𝚡𝚝𝚜𝚝𝚊𝚝𝚎}(𝚈,𝚇)\mathrm{𝚏𝚊𝚕𝚜𝚎}$$

for all Y, X such that $`𝚈𝚇+1`$.

Proof of the Proposition. Let $`X`$ be an answer set for BW. By $`T_{max}`$ we denote the largest argument of time/1 in its definition (i). Consider the partial level mapping $`\lambda `$ with domain $`X`$ defined as follows:

$$\begin{array}{c}\lambda (\mathrm{𝚝𝚒𝚖𝚎}(𝚃))=0,\hfill \\ \lambda (\mathrm{𝚋𝚕𝚘𝚌𝚔}(𝚇))=0,\hfill \\ \lambda (\mathrm{𝚘𝚋𝚓𝚎𝚌𝚝}(𝚇))=1,\hfill \\ \lambda (\mathrm{𝚗𝚎𝚡𝚝𝚜𝚝𝚊𝚝𝚎}(𝚈,𝚇))=1,\hfill \\ \lambda (\mathrm{𝚌𝚘𝚟𝚎𝚛𝚎𝚍}(𝚇,𝚃))=4𝚃+3,\hfill \\ \lambda (\mathrm{𝚘𝚗}\mathrm{\_}\mathrm{𝚜𝚘𝚖𝚎𝚝𝚑𝚒𝚗𝚐}(𝚇,𝚃))=4𝚃+3,\hfill \\ \lambda (\mathrm{𝚊𝚟𝚊𝚒𝚕𝚊𝚋𝚕𝚎}(𝚇,𝚃))=4𝚃+4,\hfill \\ \lambda (\mathrm{𝚖𝚘𝚟𝚎𝚘𝚙}(𝚇,𝚈,𝚃))=4𝚃+5,\hfill \\ \lambda (\mathrm{𝚘𝚗}(𝚇,𝚈,𝚃))=4𝚃+2,\hfill \\ \lambda (\mathrm{𝚖𝚘𝚟𝚒𝚗𝚐}(𝚇,𝚃))=4𝚃+6,\hfill \\ \lambda (\mathrm{𝚐𝚘𝚊𝚕}(𝚃))=4𝚃+3,\hfill \\ \lambda (\mathrm{𝚋𝚕𝚘𝚌𝚔𝚎𝚍}\mathrm{\_}\mathrm{𝚖𝚘𝚟𝚎}(𝚇,𝚈,𝚃))=4𝚃+7,\hfill \\ \lambda (\mathrm{𝚐𝚘𝚊𝚕})=4T_{max}+4.\hfill \end{array}$$

This level mapping satisfies the inequality from the definition of a tight program for every rule of BW; the lemma above allows us to verify this assertion for the rules containing nextstate in the body.

According to Corollary 1, we can conclude that the answer sets for program BW can be equivalently characterized as the models of the completion of BW.

## Answer Set Programming
with CCALC and SATO

The equivalence of the completion semantics to the answer set semantics for program BW shows that it is not necessary to use an answer set solver, such as smodels, to compute answer sets for BW; a satisfiability solver can be used instead. Planning by giving the completion of BW as input to a satisfiability solver is a form of answer set programming and, at the same time, a special case of satisfiability planning (?).

The Causal Calculator, or ccalc444http://www.cs.utexas.edu/users/tag/ccalc/ ., is a system that is capable, among other things, of grounding and completing a schematic logic program, clausifying the completion, and calling a satisfiability solver (for instance, sato) to find a model. We have conducted a series of experiments aimed at comparing the run times of sato, when its input is generated from BW by ccalc, with the run times of smodels, when its input is generated from BW by lparse.

Because the built-in arithmetic of ccalc is somewhat different from that of lparse, we had to modify BW slightly. Our ccalc input file uses variables of sorts object, block and time instead of the unary predicates with these names. The rules of BW that contain those predicates in their bodies are modified accordingly. For instance, rule

```
on_something(X,T) :-
    block(X), object(Z), time(T), on(X,Z,T).

```

turns into

```
on_something(B1,T) :- on(B1,O2,T).

```

The macro expansion facility of ccalc expands

```
   nextstate(T2,T1)

```

into the expression

```
   T2 is T1 + 1

```

that contains Prolog’s built-in is.

Figure 1 shows the run times of smodels (Version 2.24 and sato (Version 3.1.2) in seconds, measured using the Unix time command, on the benchmarks from (?, Section 9, Table 3). For each problem, one of the two entries corresponds to the largest number of steps for which the problem is not solvable, and the other to the smallest number of steps for which a solution exists. The experiments were performed on an UltraSPARC with 124 MB main memory and a 167 MHz CPU.

The numbers in Figure 1 are “search times”—the grounding and completion times are not included. The computation involved in grounding and completion does not depend on the initial state or the goal of the planning problem and, in this sense, can be viewed as “preprocessing.” lparse performs grounding more efficiently than ccalc, partly because the former is written in C$`++`$ and the latter in Prolog. The last benchmark in Figure 1 was grounded by lparse (Version 0.99.41) in 16 seconds; ccalc (Version 1.23) spent 50 seconds in grounding and about the same amount of time forming the completion. But the size of the grounded program is approximately the same in both cases: lparse generated 191621 rules containing 13422 atoms, and ccalc generated 200661 rules containing 13410 atoms.

## Discussion

Fages’ theorem, and its generalization proved in this note, allow us to compute answer sets for some programs by completing them and then calling a satisfiability solver. We showed that this method can be applied, for instance, to the representation of the blocks world proposed in (?). This example shows that satisfiability solvers may serve as useful computational tools in answer set programming.

There are cases, on the other hand, when the completion method is not applicable. Consider computing Hamiltonian cycles in a directed graph (?). We combine the rules

```
in(U,V) :- edge(U,V), not out(U,V).
out(U,V) :- edge(U,V), not in(U,V).

:- in(U,V), in(U,W), V != W.
:- in(U,W), in(V,W), U != V.

reachable(V) :- in(v0,V).
reachable(V) :- reachable(U), in(U,V).

:- vertex(U), not reachable(U).

```

with a set of facts defining the vertices and edges of the graph; v0 is assumed to be one of the vertices. The answer sets for the resulting program correspond to the Hamiltonian cycles. Generally, the completion of the program has models different from its answer sets. Take, for instance, the graph consisting of two disjoint loops:

```
   vertex(v0).  vertex(v1).
   edge(v0,v0).  edge(v1,v1).

```

This graph has no Hamiltonian cycles, and, accordingly, the corresponding program has no answer sets. But the set

```
   vertex(v0), vertex(v1), edge(v0,v0),
   edge(v1,v1), in(v0,v0), in(v1,v1),
   reachable(v0), reachable(v1)

```

is a model of the program’s completion.

## Acknowledgements

We are grateful to Victor Marek, Emilio Remolina, Mirek Truszczyński and Hudson Turner, and to the anonymous referees, for comments and criticisms. This work was partially supported by National Science Foundation under grant IIS-9732744.

## Appendix: Definitions

The notion of an answer set is defined first for programs whose rules do not contain negation as failure. Let $`\mathrm{\Pi }`$ be such a program, and let $`X`$ be a consistent set of literals. We say that $`X`$ is closed under $`\mathrm{\Pi }`$ if, for every rule

$$\text{Head}\text{Body}$$

in $`\mathrm{\Pi }`$, $`\text{Head}X`$ whenever $`\text{Body}X`$. (For a constraint, this condition means that the body is not contained in $`X`$.) We say that $`X`$ is an answer set for $`\mathrm{\Pi }`$ if $`X`$ is minimal among the sets closed under $`\mathrm{\Pi }`$ w.r.t. set inclusion. It is clear that a program without negation as failure can have at most one answer set.

To extend this definition to arbitrary programs, take any program $`\mathrm{\Pi }`$, and let $`X`$ be a consistent set of literals. The reduct $`\mathrm{\Pi }^X`$ of $`\mathrm{\Pi }`$ relative to $`X`$ is the set of rules

$$\text{Head}L_1,\mathrm{},L_m$$

for all rules (3) in $`\mathrm{\Pi }`$ such that $`L_{m+1},\mathrm{},L_nX`$. Thus $`\mathrm{\Pi }^X`$ is a program without negation as failure. We say that $`X`$ is an answer set for $`\mathrm{\Pi }`$ if $`X`$ is an answer set for $`\mathrm{\Pi }^X`$.

A set $`X`$ of literals is closed under $`\mathrm{\Pi }`$ if, for every rule (3) in $`\mathrm{\Pi }`$, $`\text{Head}X`$ whenever $`L_1,\mathrm{},L_mX`$ and $`L_{m+1},\mathrm{},L_nX`$. We say that $`X`$ is supported by $`\mathrm{\Pi }`$ if, for every $`LX`$, there is a rule (3) in $`\mathrm{\Pi }`$ such that $`\text{Head}=L`$, $`L_1,\mathrm{},L_mX`$ and $`L_{m+1},\mathrm{},L_nX`$.

Let $`\mathrm{\Pi }`$ be a finite program without classical negation. If $`H`$ is an atom or the symbol $``$, by $`\text{Comp}(\mathrm{\Pi },H)`$ we denote the formula

$$H(A_1\mathrm{}A_m\neg A_{m+1}\mathrm{}\neg A_n)$$

where the disjunction extends over all rules

$$HA_1,\mathrm{},A_m,\text{not}A_{m+1},\mathrm{},\text{not}A_n$$

in $`\mathrm{\Pi }`$ with the head $`H`$. The completion of $`\mathrm{\Pi }`$ is set of formulas $`\text{Comp}(\mathrm{\Pi },H)`$ for all $`H`$.


text:
# Spherical Scalar Field Halo in Galaxies

## Abstract

We study a spherically symmetric fluctuation of scalar dark matter in the cosmos and show that it could be the dark matter in galaxies, provided that the scalar field has an exponential potential whose overall sign is negative and whose exponent is constrained observationally by the rotation velocities of galaxies. The local space-time of the fluctuation contains a three dimensional space-like hypersurface with surplus of angle.

The existence of dark matter in the Universe has been firmly established by astronomical observations at very different length-scales, ranging from single galaxies, to clusters of galaxies, up to cosmological scale (see for example ). A large fraction of the mass needed to produce the observed dynamical effects in all these very different systems is not seen. At the galactic scale, the problem is clearly posed: The measurements of rotation curves (tangential velocities of objects) in spiral galaxies show that the coplanar orbital motion of gas in the outer parts of these galaxies keeps a more or less constant velocity up to several luminous radii , forming a radii independent curve in the outer parts of the rotational curves profile; a motion which does not correspond to the one due to the observed matter distribution, hence there must be present some type of dark matter causing the observed motion. The flat profile of the rotational curves is maybe the main feature observed in many galaxies. It is believed that the dark matter in galaxies has an almost spherical distribution which decays like $`1/r^2`$. With this distribution of some kind of matter it is possible to fit the rotational curves of galaxies quite well . Nevertheless, the main question of the dark matter problem remains; which is the nature of the dark matter in galaxies? The problem is not easy to solve, it is not sufficient to find out an exotic particle which could exist in galaxies in the low energy regime of some theory. It is necessary to show as well, that this particle (baryonic or exotic) distributes in a very similar manner in all these galaxies, and finally, to give some reason for its existence in galaxies.

In previous works it has been explored, with considerable success, the possibility that scalar fields could be the dark matter in spiral galaxies by assuming that the scalar dark matter distributes as an axially symmetric halo . The idea of these works is to explore whether a scalar field can fluctuate along the history of the Universe and thus forming concentrations of scalar field density. If, for example, the scalar field evolves with a scalar field potential $`V(\mathrm{\Phi })\mathrm{\Phi }^2`$, the evolution of this scalar field will be similar to the evolution of a perfect fluid with equation of state $`p=0`$, $`i.e.`$, it would evolve as cold dark matter . However, it is not clear whether a spherical scalar field fluctuation can serve as dark matter in galaxies. In this letter we show that this could be the case. We assume that the halo of a galaxy is a spherical fluctuation of cosmological scalar dark matter and study the consequences for the space-time background at this scale, in order to restrict the state equation corresponding to the dark matter inside the fluctuation. We start from the general spherically symmetric line element and find out the conditions on the metric in order that the test particles in the galaxy possess a flat rotation curve in the region where the scalar field (the dark matter) dominates. Finally we show that a spherical fluctuation of the scalar field could be the dark matter in galaxies.

Assuming thus that the dark matter is scalar, we start with the energy momentum tensor $`T_{\mu \nu }=\mathrm{\Phi }_{,\mu }\mathrm{\Phi }_{,\nu }1/2g_{\mu \nu }\mathrm{\Phi }^{,\sigma }\mathrm{\Phi }_{,\sigma }g_{\mu \nu }V(\mathrm{\Phi })`$, being $`\mathrm{\Phi }`$ the scalar field and $`V(\mathrm{\Phi })`$ the scalar potential. The Klein-Gordon and Einstein equations respectively are:

$`\mathrm{\Phi }_{;\mu }^{;\mu }{\displaystyle \frac{dV}{d\mathrm{\Phi }}}=0`$
$`R_{\mu \nu }`$ $`=`$ $`\kappa _0[\mathrm{\Phi }_{,\mu }\mathrm{\Phi }_{,\nu }+g_{\mu \nu }V(\mathrm{\Phi })],`$
where $`R_{\mu \nu }`$ is the Ricci tensor, $`\sqrt{g}`$ the determinant of the metric, $`\kappa _0=8\pi G`$ and a semicolon stands for covariant derivative according to the background space-time; $`\mu ,\nu =0,1,2,3`$.

Assuming that the halo has spherical symmetry and that dragging effects on stars and dust are inappreciable, i.e. the space-time is static, the following line element is the appropriate

$$ds^2=B(r)dt^2+A(r)dr^2+r^2d\theta ^2+r^2\mathrm{sin}^2\theta d\phi ^2$$
(1)
where $`A`$ and $`B`$ are arbitrary functions of the coordinate $`r`$. Following the analysis made for axisymmetric stationary space-times , we consider the Lagrangian for a test particle travelling on the space time described by (1) which is

$$2=B\dot{t}^2+A\dot{r}^2+r^2\dot{\theta }^2+r^2\mathrm{sin}^2\theta \dot{\phi }^2$$
(2)
where a dot means derivative with respect to the proper time. From (2) the generalized momenta read:

$`p_t`$ $`=`$ $`E=B\dot{t}`$ (3)
$`p_r`$ $`=`$ $`A\dot{r}`$ (4)
$`p_\theta `$ $`=`$ $`L_\theta =r^2\dot{\theta }`$ (5)
$`p_\phi `$ $`=`$ $`L_\phi =r^2\mathrm{sin}^2\theta \dot{\phi }`$ (6)
being $`E`$ the total energy of a test particle and $`L_i`$ the component of its angular momentum. It can be defined the Hamiltonian $`=p^\mu \dot{q_\mu }`$ and after rescalling the proper time for the lagrangian to equal $`1/2`$ for time-like geodesics, the geodesic equation for material particles (stars and dust) arises

$$\dot{r}^2+\frac{1}{A}[1+\frac{L_T^2}{r^2}\frac{E^2}{B}]=0$$
(7)
being $`L_T^2=L_\theta ^2+\frac{L_\phi ^2}{\mathrm{sin}^2\theta }`$ the first integral corresponding to the squared total angular momentum. We are interested in circular and stable motion of test particles, therefore the following conditions must be satisfied

i) $`\dot{r}=0`$, circular trajectories

ii)$`\frac{V(r)}{r}=0`$, extreme ones

iii)$`\frac{^2V(r)}{r^2}|_{extr}>0`$, and stable.

being $`V(r)=\left[1+L_T^2/r^2E^2/B\right]/A`$. Following  it is found that the tangential velocity of the test particle is

$$v^{tangential}=v^\phi =\sqrt{\frac{rB^{}}{2B}}$$
(8)
where  means derivative with respect to $`r`$. It is easy to show that if flat rotation curves are required, it arises the following  flat curve condition from (8), that is $`B=B_0r^l`$ with $`l=2(v^\phi )^2`$. With the flat curve condition, metric (1) becomes

$$ds^2=B_0r^ldt^2+A(r)dr^2+r^2d\theta ^2+r^2\mathrm{sin}^2\theta d\phi ^2$$
(9)
This result is not surprising. Remember that the Newtonian potential $`\psi `$ is defined as $`g_{00}=exp(2\psi )=12\psi \mathrm{}`$. On the other side, the observed rotational curve profile in the dark matter dominated region is such that the rotational velocity $`v^\phi `$ of the stars is constant, the force is then given by $`F=(v^\phi )^2/r`$, which respective Newtonian potential is $`\psi =(v^\phi )^2\mathrm{ln}(r)`$. If we now read the Newtonian potential from the metric (9), we just obtain the same result. Metric (9 ) is then the metric of the general relativistic version of a matter distribution, which test particles move in constant rotational curves. Function $`A`$ will be determined by the kind of substance we are supposing the dark matter is made of. Assuming the flat curve condition in the scalar dark matter hypothesis, we are in the position to write down the set of field equations. Using (9), the Klein Gordon equation reads

$$\mathrm{\Phi }^{\prime \prime }+\frac{1}{2r}\left[l+4\frac{A^{}}{A}r\right]\mathrm{\Phi }^{}\frac{1}{4}A\frac{dV(\mathrm{\Phi })}{d\mathrm{\Phi }}=0$$
(10)
and the Einstein equations are

$`{\displaystyle \frac{A(l+1)}{r^2}}`$ $`=`$ $`\kappa _0\left[{\displaystyle \frac{1}{2}}\mathrm{\Phi }^{}{}_{}{}^{2}AV(\mathrm{\Phi })\right]`$ (11)
$`{\displaystyle \frac{1}{4r^2}}\left[l^2{\displaystyle \frac{A^{}}{A}}r\left(l+2\right)\right]`$ $`=`$ $`\kappa _0\left[{\displaystyle \frac{1}{2}}\mathrm{\Phi }^{}{}_{}{}^{2}+AV(\mathrm{\Phi })\right]`$ (12)
$`{\displaystyle \frac{1}{r^2}}\left[1A{\displaystyle \frac{A^{}}{A}}r\right]`$ $`=`$ $`\kappa _0\left[{\displaystyle \frac{1}{2}}\mathrm{\Phi }^{}{}_{}{}^{2}+AV(\mathrm{\Phi })\right]`$ (13)
In order to solve equations (11-13), observe that the combination of the previous equations $`[(2l)`$(eq. 11)$`4`$ (eq. 12)$`+(2+l)`$(eq. 13)$`]`$ implies

$$V=\frac{l}{\kappa _0(2l)}\frac{1}{r^2}$$
(14)
This is a very important result, namely the scalar potential goes always as $`1/r^2`$ for a spherically symmetric metric with the flat curve condition. It is remarkable that this behavior of the stress tensor coincides with the expected behavior of the energy density of the dark matter in a galaxy. We can go further and solve the field equations, the general solution of equations (11-13) is

$`A(r)=\left(4l^2\right)/\left(4+C\left(4l^2\right)r^{\left(l+2\right)}\right),`$

being $`C`$ an integration constant and we can thus integrate the function $`\mathrm{\Phi }.`$ Nevertheless, in this letter we consider the most simple solution of the field equations with $`C=0`$. Observe that for this particular solution the stress tensor goes like $`1/r^2`$. The energy momentum tensor is made essentially of two parts. One is the scalar potential and the other one contains products of the derivatives of the scalar field, both going as $`1/r^2`$ . Furthermore, as $`(\mathrm{\Phi }_{,r})^21/r^2`$, this means that $`\mathrm{\Phi }\mathrm{ln}(r)`$, implying that the scalar potential is exponential $`V\mathrm{exp}(2\alpha \mathrm{\Phi })`$ such as has been found useful for structure formation scenarios  and scaling solutions with a primordial scalar field in the cosmological context  including quintessential scenarios . Thus, the particular solution for the system (10 -13) that we are considering is

$`A`$ $`=`$ $`{\displaystyle \frac{4l^2}{4}},`$ (15)
$`\mathrm{\Phi }`$ $`=`$ $`\sqrt{{\displaystyle \frac{l}{\kappa _0}}}\mathrm{ln}(r)+\mathrm{\Phi }_0,`$ (16)
$`V(\mathrm{\Phi })`$ $`=`$ $`{\displaystyle \frac{l}{2l}}\mathrm{exp}[2\sqrt{{\displaystyle \frac{\kappa _0}{l}}}(\mathrm{\Phi }\mathrm{\Phi }_0)].`$ (17)
where (15) and (16) approach asymptotically ($`r\mathrm{}`$) the case with $`m=2,n=2l/(2l)`$ in the general study of the global properties of spherically symmetric solutions in dimensionally reduced space-times . Function $`A`$ corresponds to an exact solution of the Einstein equations of a spherically symmetric space-time, in which the matter contents is a scalar field with an exponential potential. Let us perform the rescalling $`r^24r^2/\left(4l^2\right)`$. In this case the three dimensional space corresponds to a surplus of angle (analogous to the deficit of angle) one; the metric reads

$$ds^2=B_0r^ldt^2+dr^2+\frac{4}{4l^2}r^2\left[d\theta ^2+\mathrm{sin}^2\theta d\phi ^2\right]$$
(18)
for which the two dimensional hypersurface area is $`4\pi r^2\times 4/(4l^2)=4\pi r^2/(1(v^\phi )^4)`$. Observe that if the rotational velocity of the test particles were the speed of light $`v^\phi 1`$, this area would grow very fast. Nevertheless, for a typical galaxy, the rotational velocities are $`v^\phi 10^3`$ ($`300km/s`$), in this case the rate of the difference of this hypersurface area and a flat one is $`(v^\phi )^4/(1(v^\phi )^4)10^{12}`$, which is too small to be measured, but sufficient to give the right behavior of the motion of stars in a galaxy.

Let us consider the components of the scalar field as those of a perfect fluid, it is found that the components of the stress-energy tensor have the following form

$`\rho `$ $`=`$ $`T^0{}_{0}{}^{}={\displaystyle \frac{l^2}{(4l^2)}}{\displaystyle \frac{1}{\kappa _0r^2}}`$ (19)
$`P`$ $`=`$ $`T^r{}_{r}{}^{}={\displaystyle \frac{l(l+4)}{(4l^2)}}{\displaystyle \frac{1}{\kappa _0r^2}}`$ (20)
while the angular pressures are $`P_\theta =P_\phi =\rho `$. The analysis of an axially symmetric perfect fluid in general is given in , where a similar result was found (see also ).

The effective density (19) depends on the velocities of the stars in the galaxy, $`\rho =(v^\phi )^4/(1(v^\phi )^4)\times 1/(\kappa _0r^2)`$ which for the typical velocities in a galaxy is $`\rho 10^{12}\times 1/(\kappa _0r^2)`$, while the effective radial pressure is $`P=(v^\phi )^2((v^\phi )^2+2)/(1(v^\phi )^2)\times 1/(\kappa _0r^2)10^6\times 1/(\kappa _0r^2)`$, $`i.e.`$, six orders of magnitude greater than the scalar field density. This is the reason why it is not possible to understand a galaxy with Newtonian dynamics. Newton theory is the limit of the Einstein theory for weak fields, small velocities but also for small pressures (in comparison with densities). A galaxy fulfills the first two conditions, but it has pressures six orders of magnitude bigger than the dark matter density, which is the dominating density in a galaxy. This effective pressure is the responsible for the behavior of the flat rotation curves in the dark matter dominated part of the galaxies.

Metric (18) is not asymptotically flat, it could not be so. An asymptotically flat metric behaves necessarily like a Newtonian potential provoking that the velocity profile somewhere decays, which is not the observed case in galaxies. Nevertheless, the energy density in the halo of the galaxy decays as

$$\rho \frac{10^{12}}{\kappa _0r^2}=\frac{10^{12}H_0^2}{3r^2}\rho _{crit}$$
(21)
where $`H_0^1=\sqrt{3}/h10^6Kpc`$ is the Hubble parameter and $`\rho _{crit}`$ is the critical density of the Universe. This means that after a relative small distance $`r_{crit}\sqrt{3/h^2}3Kpc`$ the effective density of the halo is similar as the critical density of the Universe. One expects, of course, that the matter density around a galaxy is smaller than the critical density , say $`\rho _{around}0.06\rho _{crit}`$, then $`r_{crit}14Kpc`$. Observe also that metric (18) has an almost flat three dimensional space-like hypersurface. The difference between a flat three dimensional hypersurface area and the three dimensional hypersurface area of metric (18) is $`10^{12}`$ , this is the reason why the space-time of a galaxies seems to be so flat. We think that these results show that it is possible that the scalar field could be the missing matter (the dark matter) of galaxies and maybe of the Universe.

Possibly the greatest problem with the present model is the physical origin of the exponential potential (17). Firstly, its sign is necessarily opposite to that of the exponential potentials that have been considered in quintessence cosmologies . Secondly, although exponential scalar potentials with an overall negative sign do arise from dimensional reduction of higher-dimensional gravity with the extra dimensions forming a compact Einstein space of dimension $`n2`$ , such models also constrain the parameter $`l=2n/(n+2)`$ to take values $`l1`$, which are inconsistent with its interpretation as $`l=2\left(v^\phi \right)^2`$ for velocities $`v^\phi `$ of the order of magnitude of the rotation velocity of galaxies. Similar considerations apply to the exponent of a single exponential potential obtained by the dimensional reduction of a theory with a higher–dimensional cosmological constant and Ricci–flat internal space . Nonetheless, exponential potentials can arise in a variety of ways in stringy gravity, possibly via symmetry breaking or similar mechanisms, and so we are hopeful that a natural origin can be found for potentials of the type considered here.

###### Acknowledgements.

We want to thank L. Arturo Ureña-López, Michael Reisenberger, Daniel Sudarsky and Ulises Nucamendi for many helpful discussions. We also want to express our acknowledgment to the relativity group in Jena for its kind hospitality. This work is also partially supported by CONACyT México, by grants 94890 (Guzmán) and by the DGAPA-UNAM IN121298 (Núñez) and by a cooperations grant DFG-CONACyT.


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# The relaxation dynamics of a simple glass former confined in a pore

## Abstract

We use molecular dynamics computer simulations to investigate the relaxation dynamics of a binary Lennard-Jones liquid confined in a narrow pore. We find that the average dynamics is strongly influenced by the confinement in that time correlation functions are much more stretched than in the bulk. By investigating the dynamics of the particles as a function of their distance from the wall, we can show that this stretching is due to a strong dependence of the relaxation time on this distance, i.e. that the dynamics is spatially very heterogeneous. In particular we find that the typical relaxation time of the particles close to the wall is orders of magnitude larger than the one of particles in the center of the pore.

Despite the remarkable progress that has been made in recent years in our understanding of the dynamics of supercooled liquids  there are still situations in which the nature of this dynamics is very unclear. One example is the behavior of supercooled liquids in restrictive geometries, such as in thin films or in narrow pores . The motivation to study the dynamics of fluids in such geometries lies in their importance as catalysts, flow through porous materials, or capillaries in biological systems, to name a few. Apart from their relevance in various applications, this dynamics is also of considerable interest for basic science since it might help us to gain a better understanding of the dynamics of supercooled liquids and the glass transition in the bulk, a subject which is, despite the progress mentioned above, still a field of very active research. In particular this type of study might be used to investigate the existence of a diverging length scale in supercooled systems. E.g. investigations of systems that show a conventional ordering phenomena with a growing characteristic length scale, i.e. phase transitions, have shown that, by perturbing the system by means of a wall and by monitoring over which distance this perturbation vanishes, the size of the length scale can be determined. Thus it should be possible to use this approach also in the case of supercooled liquids .

Since at low temperatures the modes leading to the relaxation of the system are generally assumed to be very cooperative, one might argue that the confinement will supress such modes and therefore lead to a dynamics which is slower than the one of the bulk. On the other hand one could also think that the interaction between the liquid and the wall of the host material leads to an acceleration of the dynamics, at least close to the walls. In order to decide what is actually happening many experimentalists started to study such systems. Using new nano- and meso scale materials with adjustable pore size, such as Vycor glass and zeolites, and various techniques, such as differential scanning calorimetry, dielectric relaxation measurements, and solvation dynamics, the relaxation dynamics was investigated as a function of pore size, type of liquid and host material, temperature, etc. . Surprisingly the obtained results do not give a clear answer at all because for certain materials the glass transition temperature $`T_g`$ in the confined system is found to be higher than the one of the bulk system , whereas in other systems it seems to be lower . Sometimes it is also observed that the confinement does not affect the value of $`T_g`$ at all . However, one has to bear in mind that one of the main problems of these experiments is the proper interpretation of the observed results. Although the topology of the pores can presently be controlled reasonably well , the structure of a single pore is never determined exactly. Furthermore it is experimentally not really possible to distinguish between the influence of the fluid-wall interaction, which can be the dominant effect , on the one hand from pure confinement effects on the other hand. Therefore it has so far not been possible to obtain a clear picture of the relaxation dynamics in confined systems.

Also computer simulations have been done in order to gain some insight into the dynamics of liquids in restrictive geometries . Since in simulations it is easy to control the details of the geometry (size, topology) and also the interaction between confined fluid and host material, this method is well suited to investigate this dynamics. In addition it is possible to measure directly all quantities of interest, since at any time the positions and velocities of the particles are known, an advantage of this method which has been made use of extensively in simulations of the bulk . In the past most simulations with restrictive geometries have been done for planar geometries , whereas curved geometries, i.e. tubes or cavities, have been considered only seldom . In the present paper we therefore report the results of a large scale molecular dynamics computer simulation in which we investigated the dynamics of a simple glass former in a narrow pore. In particular we will focus on the dependence of the relaxation dynamics on temperature and the distance from the confining wall.

The system considered is a binary mixture of 80% A and 20% B particles that have the same mass $`m`$ and which interact via a Lennard-Jones potential of the form $`V_{\alpha \beta }(r)=4ϵ_{\alpha \beta }[(\sigma _{\alpha \beta }/r)^{12}(\sigma _{\alpha \beta }/r)^6]`$, with $`\alpha ,\beta \{\mathrm{A},\mathrm{B}\}`$ and cut-off radii $`r_{\alpha \beta }^\mathrm{C}`$=$`2.5\sigma _{\alpha \beta }`$. The parameters $`ϵ_{\alpha \beta }`$ and $`\sigma _{\alpha \beta }`$ are $`ϵ_{\mathrm{AA}}=1.0`$, $`\sigma _{\mathrm{AA}}=1.0`$, $`ϵ_{\mathrm{AB}}=1.5`$, $`\sigma _{\mathrm{AB}}=0.8`$, $`ϵ_{\mathrm{BB}}=0.5`$, and $`\sigma _{\mathrm{BB}}=0.88`$. In the following all results will be given in reduced units, i.e. length in units of $`\sigma _{\mathrm{AA}}`$, energy in units of $`ϵ_{\mathrm{AA}}`$ and time in units of $`(m\sigma _{\mathrm{AA}}^2/48ϵ_{\mathrm{AA}})^{1/2}`$. For Argon these units correspond to a length of 3.4Å, an energy of 120K$`k_B`$ and a time of $`310^{13}`$s. The fluid is confined in a cylindrical tube with radius $`\rho _\mathrm{T}=5.0`$ and below we will compare its properties with the ones in the bulk, using results that have been obtained earlier . In agreement with other computer simulations of confined systems , we find that a smooth wall leads to a (in our case strong) layering of the confined liquid, i.e. its structure is very different from the one in the bulk. Since our goal is to investigate the effect of the confinement onto the dynamical properties and not the effect due to a change of structure, a significant change of the structural properties is not acceptable. In order to avoid this latter possibility we chose the wall of the pore to have a liquid-like structure similar to the one of the confined liquid. For this purpose, we equilibrated a large bulk system at a temperature at which it is slightly supercooled, $`T=0.8`$, and extracted a cylinder with radius $`\rho _\mathrm{T}+r_{\mathrm{AA}}^\mathrm{C}`$. Those particles that had a distance $`\rho `$ from the center of the axis of the cylinder larger than $`\rho _\mathrm{T}`$ were subsequently frozen at their position and constituted the wall particles. The particles for which $`\rho <\rho _\mathrm{T}`$ constituted the fluid and were allowed to continue to move according to Newton’s laws using the same Lennard-Jones potential as interaction. With this choice of the wall the static properties of the confined system (density profile, radial distribution function) remain essentially unchanged , and therefore the changes in the dynamic properties are only due to the confinement.

The time evolution of the system was calculated by solving the equations of motion with the velocity form of the Verlet algorithm with a time step of 0.01 at high ($`T1.0`$) and 0.02 at low ($`T0.8`$) temperatures. To improve the statistics of the results we simulated between 8 and 16 independent systems, each containing 1905 fluid particles and about 2300 wall particles. The length of the tube was 20.137 which resulted in an average particle density of 1.2, the same value as used in the earlier simulations of the bulk . The temperatures investigated were $`T=5.0`$, 2.0, 1.0, 0.8, 0.7, 0.6, and 0.55. The equilibration was done by coupling the liquid periodically to a stochastic heat bath for a time which was sufficiently long to equilibrate the system. All data presented here were produced during a micro-canonical run at constant energy and volume. During this run we observed that the particles of the fluid are able to enter the wall to some extent. Therefore we defined a “penetration radius” $`\rho _\mathrm{p}`$ as the distance beyond which it is very unlikely to find a particle of the fluid, i.e. the probability is less than $`10^4`$. We found that at low temperatures, $`T0.7`$, the value of $`\rho _\mathrm{p}`$ is essentially independent of temperature and that for the A and B particles it is $`5.5\pm 0.2`$ and $`6.1\pm 0.2`$, respectively. Below we will see that this penetration radius, a static quantity, is also relevant for the dynamics of the system.

A quantity which in the past has been found to be useful to characterize the dynamics of liquids in the bulk is the so-called self intermediate scattering function $`F_\mathrm{s}(𝐪,t)`$ for wave-vector $`𝐪`$, which is related to a density fluctuation $`\rho _\mathrm{s}(𝐪,t)=\mathrm{exp}(i𝐪𝐫_j(t))`$ by $`F_\mathrm{s}(𝐪,t)=\rho _\mathrm{s}(𝐪,t)\rho _\mathrm{s}(𝐪,0)`$. (Here $`𝐫_j(t)`$ is the position of particle $`j`$ and $`.`$ is the canonical average.) In Fig. 1 we show the time dependence of $`F_\mathrm{s}(𝐪,t)`$ for all temperatures investigated. The wave-vector is along the axis of the tube and has magnitude $`q=7.18`$, which is the location of the main peak in the static structure factor $`S(q)`$ . As it was the case in the bulk , the correlation functions show that with decreasing temperature the dynamics of the system slows down rapidly and relaxes at low temperatures in two steps, an effect that is related to the cage-effect. The details of this slowing down, as well as the shape of the correlation function is, however, very different from the bulk behavior. To see this we have included in the figure also three bulk curves for $`T=5.0`$, 0.55, and 0.466 (bold dashed lines). We recognize that, whereas the typical relaxation time of the function is basically the same at $`T=5.0`$, a decrease of the temperature leads to a slowing down of the dynamics which is much more pronounced in the restricted system than in the bulk system (see the curves for $`T=0.55`$). In addition to this also the shape of the curves depends on the geometry in that even at the high temperature $`T=5.0`$ the two curves differ since the one for the tube shows a small tail at long times ($`t4`$) that is not present in the bulk curve. If the temperature is lowered this tail becomes more pronounced and starts at higher and higher values of $`F_\mathrm{s}(q,t)`$, whereas no such tail is observed in the bulk curves even at the lowest temperatures. Thus the curve for the tube shows a much stronger stretching than the one for the bulk, in agreement with the experimental findings of Refs. .

In order to find the reason for this different dynamical behavior we consider a generalization of the self intermediate scattering function by defining the function $`F_\mathrm{s}(𝐪,\rho ,t)`$ as

$$F_\mathrm{s}(𝐪,\rho ,t)=\mathrm{exp}[i𝐪(𝐫_j(t)𝐫_j(0))]\delta (𝐫_j(0)\rho ).$$
(1)
Thus this correlation function considers only particles that at time zero had a distance $`\rho `$ from the central axis of the tube. By investigating the $`\rho `$ dependence of this correlator it becomes hence possible to understand which particles are moving relatively fast and which ones relatively slow. In Fig. 2 we show the time dependence of $`F_\mathrm{s}(𝐪,\rho ,t)`$ at a low temperature. The direction of the wave-vector is the same as in Fig. 1, i.e. parallel to the axis of the tube. The value $`\rho _i`$ for the distance $`\rho `$ is chosen such that the values $`(\rho _\mathrm{p}\rho _i)^1`$ are spaced equidistantly, where $`\rho _\mathrm{p}`$ is the penetration radius introduced above. (The reason for this choice will become clear below.) Thus the leftmost curve corresponds to $`\rho =0.5`$ and the rightmost one to $`\rho =4.96`$. From the figure we recognize that the dynamics of the particles close to the center of the tube is similar to the one of the bulk (shown in the figure as bold dashed line). However, for particles that are close to the wall the dynamics is slowed down by several orders of magnitude. We also note that although the time scale of the relaxation function depends strongly on $`\rho `$, its shape, which could, e.g., be characterized by the value of the Kohlrausch parameter $`\beta `$, seems to be independent of it within the accuracy of our data and that this shape is similar to the one found in the bulk. Since the relaxation curve of the whole system is the weighted sum over the curves for the different $`\rho `$, the resulting correlator is much more stretched than the one of the bulk, in agreement with the observation from Fig. 1.

In order to investigate this $`\rho `$-dependence of the correlators in more detail we define the $`\alpha `$-relaxation time $`\tau (q,\rho ,T)`$ by the time it takes the correlation function to decay to $`e^1`$ of its initial value (see the horizontal dashed line in Fig. 2). Such a definition is reasonable since the shape of the correlation function is essentially independent of $`\rho `$. In Fig. 3 we plot this $`\rho `$-dependence for the different temperatures (curves with open symbols) . For the sake of comparison we have included in the figure also the relaxation times of the system in the bulk (filled symbols). From this graph we see that at high temperatures the relaxation time is independent of $`\rho `$, if $`\rho `$ is not too large, and is the same as in the bulk. Only upon approach to the wall, $`\rho 4.0`$, $`\tau (q,\rho ,T)`$ starts to increase significantly. With decreasing temperature this crossover distance becomes smaller until at the lowest temperatures the whole system is affected by the slowing down due to the wall. Thus at these temperatures the dynamics of all the particles is slower than the one of the bulk, which can be recognized from the fact that an extrapolation of the curves towards $`\rho =0`$ intercepts the vertical line at $`\rho _\mathrm{p}^1`$ above the value for the bulk.

From the figure we see that the relaxation times seem to show an apparent divergence upon approaching the wall. We have found that at low temperatures this strong increase can be described well by the functional form $`\tau (q,\rho ,T)\mathrm{exp}[\mathrm{\Delta }_q/(\rho _\mathrm{p}\rho )]`$, where $`\rho _\mathrm{p}`$ is the penetration radius introduced above, i.e. it is not a fit parameter. To demonstrate the quality of this fit we plot in Fig. 4 the relaxation time in a logarithmic way as a function of $`(\rho _\mathrm{p}\rho )^1`$ and we see that at low temperatures the resulting fit is indeed very good (bold lines). With increasing temperature we see the expected deviations at small $`\rho `$, since there the relaxation times have to approach the bulk values, i.e. they have to become independent of $`\rho `$. Nevertheless, even at intermediate and moderately high temperatures the fit describes the data well for large values of $`\rho `$. Note that the value of the parameter $`\mathrm{\Delta }_q=7.8\pm 0.2`$ is independent of $`T`$, at least within the accuracy of our data. Thus close to the wall the only effect of a decrease in temperature is an increase of the prefactor of $`\mathrm{exp}[\mathrm{\Delta }_q/(\rho _\mathrm{p}\rho )]`$. We have found that this temperature dependence is independent of the wave-vector $`q`$ or the type of particle considered (A or B). At low temperatures we can therefore write the whole temperature and $`\rho `$-dependence of the relaxation time as

$$\tau (q,\rho ,T)=C(q)f(T)\mathrm{exp}[\mathrm{\Delta }_q/(\rho _\mathrm{p}\rho )],$$
(2)
where the function $`f(T)`$ depends strongly on temperature. We have found that this dependence is compatible with an Arrhenius law, in agreement with the experimental findings of Ref. , but also with a power-law of the form $`(TT_c)^\gamma `$, a functional form suggested by mode-coupling theory . The value of the critical temperature $`T_c`$ is around $`0.39\pm 0.02`$, i.e. is significantly less than the one found in the bulk which is 0.435 . Also the value for the exponent, $`\gamma =4.7\pm 0.5`$, is much larger than the bulk value 2.35 . Whether or not the dynamics of the particles in the confined geometry can be described by mode-coupling theory as well as it is the case in the bulk is the focus of current investigations.

Before we conclude we briefly comment to what extent these results can be generalized to other systems. It might be expected, e.g., that the strong slowing down of the dynamics close to the wall is related to the fact that the particles of the wall do not move at all, i.e. that they are at zero temperature. However, we have repeated the present calculations also for a system in which the particles in the wall behaved like interacting Einstein oscillators and found that the dynamics is qualitatively the same, i.e. also in this case a strong slowing down close to the wall is found. Furthermore we expect that the same type of slowing down is observed also in a slit geometry, since the fact that the wall is curved is probably irrelevant.

In summary we can say that by using a wall which does not affect the static properties of the system we have been able to study the effect of the confinement onto the dynamics of a simple liquid in a very clean way. We find that the presence of the wall leads to a strong slowing down of this dynamics and that the time correlation functions are much stronger stretched in the confined system than in the bulk. By measuring the dynamics of the particles as a function of their distance from the wall, we find that the relaxation times show a very strong increase when this distance is small. Therefore we are able to identify the reason why the relaxation of the whole system is so stretched. Note that this increase is a smooth function of the distance from the wall, i.e. we do not see any evidence that the layer of particles closest to the wall is decoupling dynamically from the rest of the liquid, as it has been suggested before . In the future it will be of interest to see whether this type of simulation is also useful to identify a growing length scale in supercooled liquids. Work in this direction is currently done by Parisi and coworkers .

Acknowledgement: We gratefully acknowledge the financial support by DFG under SFB 262 and the NIC in Jülich.