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Molecular Physics
Article
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Molecular Physics
Article . 2011 . Peer-reviewed
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https://dx.doi.org/10.48550/ar...
Article . 2010
License: arXiv Non-Exclusive Distribution
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Path integral Monte Carlo simulations for rigid rotors and their application to water

Authors: Noya, Eva G.; Sesé, Luis M.; Ramírez, Rafael; McBride, Carl; Conde, M. M.; Vega, Carlos;

Path integral Monte Carlo simulations for rigid rotors and their application to water

Abstract

In this work the path integral formulation for rigid rotors, proposed by Müser and Berne [Phys. Rev. Lett. {\bf 77}, 2638 (1996)], is described in detail. It is shown how this formulation can be used to perform Monte Carlo simulations of water. Our numerical results show that whereas some properties of water can be accurately reproduced using classical simulations with an empirical potential which, implicitly, includes quantum effects, other properties can only be described quantitatively when quantum effects are explicitly incorporated. In particular, quantum effects are extremely relevant when it comes to describing the equation of state of the ice phases at low temperatures, the structure of the ices at low temperatures, and the heat capacity of both liquid water and the ice phases. They also play a minor role in the relative stability of the ice phases.

to appear in Molecular Physics (2011)

Country
Spain
Keywords

Statistical Mechanics (cond-mat.stat-mech), Water, Thermodynamics, FOS: Physical sciences, Path integral simulations, Monte Carlo, Condensed Matter - Statistical Mechanics

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selected citations
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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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