Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Resolving Dispersion and Induction Components for Polarisable Molecular
  Simulations of Ionic Liquids   One important development in interaction potential models, or atomistic force
fields, for molecular simulation is the inclusion of explicit polarisation,
which represents the induction effects of charged or polar molecules on
polarisable electron clouds. Polarisation can be included through fluctuating
charges, induced multipoles or Drude dipoles. This work uses Drude dipoles and
is focused on room-temperature ionic liquids, for which fixed-charge models
predict too slow dynamics. The aim of this study is to devise a strategy to
adapt existing non-polarisable force fields upon addition of polarisation,
because induction was already contained to an extent, implicitly, due to
parametrisation against empirical data. Therefore, a fraction of the van der
Waals interaction energy should be subtracted so that the Lennard-Jones terms
only account for dispersion and the Drude dipoles for induction.
Symmetry-adapted perturbation theory (SAPT) is used to resolve the dispersion
and induction terms in dimers and to calculate scaling factors to reduce the
Lennard-Jones terms from the non-polarisable model. Simply adding Drude dipoles
to an existing fixed-charge model already improves the prediction of transport
properties, increasing diffusion coefficients and lowering the viscosity.
Scaling down the Lennard-Jones terms leads to still faster dynamics and to
densities that match experiment extremely well. The concept developed here
improves the prediction of density and transport properties and can be adapted
to other models and systems. The inclusion of polarisation and the down-scaling
of Lennard-Jones terms affects onyl slightly the ordering of the first shell of
counterions, leading to small decreases in coordination numbers. The effect of
polarisation is major beyond first neighbours, weakening spatial correlations,
a structural effect related to the faster dynamics of polarisable models.

17
The categories of this paper are: q-fin
8
The categories of this paper are: hep-ex
20
The categories of this paper are: acc-phys
0
The categories of this paper are: hep-ph
33
The categories of this paper are: plasm-ph
29
The categories of this paper are: funct-an
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The categories of this paper are: adap-org
14
The categories of this paper are: math-ph
2
The categories of this paper are: math
9
The categories of this paper are: nlin
11
The categories of this paper are: hep-lat
7
The categories of this paper are: hep-th
32
The categories of this paper are: atom-ph
6
The categories of this paper are: astro-ph
23
The categories of this paper are: solv-int
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The categories of this paper are: patt-sol