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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

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OECD FORD obor

10403 - Physical chemistry

Projekt

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Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

Molecular Physics

ISSN

0026-8976

e-ISSN

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Svazek periodika

115

Číslo periodika v rámci svazku

9-12

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

8

Strana od-do

1335-1342

Kód UT WoS článku

000401709200028

EID výsledku v databázi Scopus

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