A comparison of the correlation functions of the Lennard-Jones fluid for the first-order Duh-Haymet-Henderson closure with molecular simulations

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F17%3A43914857" target="_blank" >RIV/60461373:22340/17:43914857 - isvavai.cz</a>

Result on the web

<a href="http://www.tandfonline.com/doi/full/10.1080/00268976.2017.1292011" target="_blank" >http://www.tandfonline.com/doi/full/10.1080/00268976.2017.1292011</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1080/00268976.2017.1292011" target="_blank" >10.1080/00268976.2017.1292011</a>

Result language

angličtina

Original language name

A comparison of the correlation functions of the Lennard-Jones fluid for the first-order Duh-Haymet-Henderson closure with molecular simulations

Original language description

First-order integral equation theories are much more computationally efficient than second-order theories, but the latter are usually much more accurate for computing correlation functions of fluids. We here test the accuracy of the Duh-Haymet-Henderson (DHH) integral equation theory by comparing radial distribution, cavity correlation and bridge functions computed from DHH, first-order and second-order Percus-Yevick theories, with molecular dynamics calculations for the Lennard-Jones fluid. We find that the DHH theory is almost as accurate as the second-order Percus-Yevick theory at liquid-like densities for both sub- and super-critical temperatures. However, the accuracy of the DHH theory decreases with decreasing density. The correlation functions computed from DHH theory are very similar to those computed from first-order Percus-Yevick theory at low densities. The cavity correlation and bridge functions at low densities computed from these two theories are qualitatively different from results computed from molecular simulations. However, the radial distribution functions computed from all three methods are essentially identical at low densities, indicating that errors in the cavity correlation and bridge functions at low densities cancel out to give high accuracy in the radial distribution function.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10403 - Physical chemistry

Project

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2017

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Molecular Physics

ISSN

0026-8976

e-ISSN

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Volume of the periodical

115

Issue of the periodical within the volume

9-12

Country of publishing house

GB - UNITED KINGDOM

Number of pages

8

Pages from-to

1335-1342

UT code for WoS article

000401709200028

EID of the result in the Scopus database

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