Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Prediction of Transport Properties by Molecular Simulation: Methanol and
  Ethanol and their mixture   Transport properties of liquid methanol and ethanol are predicted by
molecular dynamics simulation. The molecular models for the alcohols are rigid,
non-polarizable and of united-atom type. They were developed in preceding work
using experimental vapor-liquid equilibrium data only. Self- and Maxwell-Stefan
diffusion coefficients as well as the shear viscosity of methanol, ethanol and
their binary mixture are determined using equilibrium molecular dynamics and
the Green-Kubo formalism. Non-equilibrium molecular dynamics is used for
predicting the thermal conductivity of the two pure substances. The transport
properties of the fluids are calculated over a wide temperature range at
ambient pressure and compared with experimental and simulation data from the
literature. Overall, a very good agreement with the experiment is found. For
instance, the self-diffusion coefficient and the shear viscosity are predicted
with average deviations of less 8% for the pure alcohols and 12% for the
mixture. The predicted thermal conductivity agrees in average within 5% with
the experimental data. Additionally, some velocity and shear viscosity
autocorrelation functions are presented and discussed. Radial distribution
functions for ethanol are also presented. The predicted excess volume, excess
enthalpy and the vapor-liquid equilibrium of the binary mixture methanol +
ethanol are assessed and the vapor-liquid equilibrium agree well with
experimental data.

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The categories of this paper are: hep-ph
34
The categories of this paper are: chem-ph
1
The categories of this paper are: cs
8
The categories of this paper are: hep-ex
30
The categories of this paper are: q-alg
22
The categories of this paper are: chao-dyn
36
The categories of this paper are: cmp-lg
24
The categories of this paper are: dg-ga
20
The categories of this paper are: acc-phys
37
The categories of this paper are: supr-con
25
The categories of this paper are: patt-sol
23
The categories of this paper are: solv-int
10
The categories of this paper are: q-bio
7
The categories of this paper are: hep-th
18
The categories of this paper are: econ
9
The categories of this paper are: nlin