Virial coefficients and equation of state of the penetrable sphere model

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F10%3A00023341" target="_blank" >RIV/60461373:22340/10:00023341 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Virial coefficients and equation of state of the penetrable sphere model

Original language description

We study the penetrable sphere (alias square mound) model in the fluid phase by means of the virial expansion, molecular dynamics simulations, and Ornstein­Zernike integral equation. The virial coefficients up to B8 are expressed as polynomials in the Boltzmann factor with the coefficients calculated by a Monte Carlo integration. New data for pressure and internal energy are obtained by molecular dynamics simulations with attention paid to finite-size errors and properties of the Andersen thermostat. The data and virial coefficients are correlated by a formula for the Helmholtz free energy. We also propose a new closure for the Ornstein­Zernike equation and test several other closures.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

<a href="/en/project/LC512" target="_blank" >LC512: Center for biomolecules and complex molecular systems</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)<br>S - Specificky vyzkum na vysokych skolach

Publication year

2010

Confidentiality

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

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Volume of the periodical

12

Issue of the periodical within the volume

1

Country of publishing house

GB - UNITED KINGDOM

Number of pages

9

Pages from-to

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UT code for WoS article

000272589000029

EID of the result in the Scopus database

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