From Realistic to Simple Models of Fluids III. Primitive Models of Carbon Dioxide, Hydrogen Sulphide, and Acetone, and Their Properties

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F05%3A00028736" target="_blank" >RIV/67985858:_____/05:00028736 - isvavai.cz</a>

Alternative codes found

RIV/44555601:13440/05:00004827

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

From Realistic to Simple Models of Fluids III. Primitive Models of Carbon Dioxide, Hydrogen Sulphide, and Acetone, and Their Properties

Original language description

Recently developed methodology to construct primitive models of associating fluids as direct descendants of complex realistic intermolecular potential functions (Vlček, L., and Nezbeda, I., 2004, Molec. Phys., 102, 485) is extended to polar fluids and applied to three substances of practical importance: quadrupolar carbon dioxide, and dipolar hydrogen sulphide and acetone. It is shown that the structural properties (in terms of the site-site correlation functions) of the primitive models of polar fluidsreproduce very well those of their parent realistic ones but, nonetheless, they perform worse than in the case of associating fluids. A number of thermodynamic properties of the developed models obtained by computer simulations is also reported (for their later use in theoretical investigations), and discussed.

Czech name

Od realistických modelů kapalin k jednoduchým. III. Primitivní modely oxidu uhličitého, sirovodíku, a acetonu a jejich vlastnosti

Czech description

Metodologie konstrukce jednoduchých modelů byla aplikována na tři významné polární tekutiny: oxid uhličitý, sirovodík a aceton. Je ukázáno, že tyto modely reprodukují strukturu reálných látek, shoda je však trochu horší než v případě asociujících kapalin. Jsou rovněž uvedena data termodynamických vlastností získána z molekulárních simulací.

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/IAA4072303" target="_blank" >IAA4072303: General eyuations of state of fluids from molecular principles and their application to thermophysical properties of fluid mixtures</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2005

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

103

Issue of the periodical within the volume

14

Country of publishing house

GB - UNITED KINGDOM

Number of pages

11

Pages from-to

1905-1915

UT code for WoS article

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EID of the result in the Scopus database

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