Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Variations of the Hydrogen Bonding and of the Hydrogen Bonded Network in
  Ethanol-Water Mixtures on Cooling   Extensive molecular dynamics computer simulations have been conducted for
ethanol-water liquid mixtures in the water-rich side of the composition range,
with 10, 20 and 30 mol % of the alcohol, at temperatures between room
temperature and the experimental freezing point of the given mixture. All-atom
type (OPLS) interatomic potentials have been assumed for ethanol, in
combination with two kinds of rigid water models (SPC/E and TIP4P/2005). Both
combinations have provided excellent reproductions of the experimental X-ray
total structure factors at each temperature; this provided a strong basis for
further structural analyses. Beyond partial radial distribution functions,
various descriptors of hydrogen bonded assemblies, as well as of the hydrogen
bonded network have been determined from the simulated particle configurations.
A clear tendency was observed towards that an increasing proportion of water
molecules participate in hydrogen bonding with exactly 2 donor- and 2 acceptor
sites as temperature decreases. Concerning larger assemblies held together by
hydrogen bonding, the main focus was put on the properties of cyclic entities:
it was found that, similarly to methanol-water mixtures, the number of hydrogen
bonded rings has increased with lowering temperature. However, for
ethanol-water mixtures the dominance of not the six-, but of the five-fold
rings could be observed.

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The categories of this paper are: ao-sci
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The categories of this paper are: hep-ph
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The categories of this paper are: hep-th
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The categories of this paper are: chem-ph
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The categories of this paper are: nlin
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The categories of this paper are: dg-ga
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The categories of this paper are: mtrl-th
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The categories of this paper are: math-ph
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The categories of this paper are: q-alg
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The categories of this paper are: plasm-ph
6
The categories of this paper are: astro-ph
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The categories of this paper are: eess
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The categories of this paper are: nucl-th
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The categories of this paper are: cs
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The categories of this paper are: atom-ph
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The categories of this paper are: math