Molecular simulation for thermodynamic properties and process modeling of refrigerants

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F14%3A43885979" target="_blank" >RIV/44555601:13440/14:43885979 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1021/je500260d" target="_blank" >http://dx.doi.org/10.1021/je500260d</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/je500260d" target="_blank" >10.1021/je500260d</a>

Result language

angličtina

Original language name

Molecular simulation for thermodynamic properties and process modeling of refrigerants

Original language description

The calculation of mixture dew and bubble points and the simulation of fluid processes occurring under specified enthalpy or entropy changes are important in the refrigeration and other industries. These calculations are typically carried out using an empirically based multiparameter equation of state approach, such as that incorporated in the industry-standard REFPROP software package. We consider the capabilities of more fundamentally based molecular simulation methodology for performing these calculations. This approach requires a much smaller parameter set, can reliably extrapolate beyond the thermodynamic conditions used to determine the parameters, and can be used for the prediction of multiple properties. We briefly review relevant algorithms and focus on a set of Monte Carlo molecular simulation methods for accomplishing the tasks. We demonstrate their applications to the calculation of isoenthalps for the two pure fluid alternative refrigerants R134a (CH2FCF3; 1,1,1,2-tetraflu

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/GPP208%2F11%2FP392" target="_blank" >GPP208/11/P392: Molecular-level vapor-liquid equilibrium study of multicomponent mixtures for application in chemical industry</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2014

Confidentiality

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

Name of the periodical

Journal of Chemical and Engineering Data

ISSN

0021-9568

e-ISSN

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Volume of the periodical

59

Issue of the periodical within the volume

10

Country of publishing house

US - UNITED STATES

Number of pages

14

Pages from-to

3258-3271

UT code for WoS article

000343017000037

EID of the result in the Scopus database

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