Prediction of isoenthalps, Joule-Thomson Coeffcients and Joule-Thomson inversion curves of refrigerants by molecular simulation

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F14%3A43885855" target="_blank" >RIV/44555601:13440/14:43885855 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.fuid.2014.05.011" target="_blank" >http://dx.doi.org/10.1016/j.fuid.2014.05.011</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.fuid.2014.05.011" target="_blank" >10.1016/j.fuid.2014.05.011</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Prediction of isoenthalps, Joule-Thomson Coeffcients and Joule-Thomson inversion curves of refrigerants by molecular simulation

Popis výsledku v původním jazyce

We describe molecular simulation methodology based on the recently proposed NPH MC algorithm to calculate isoenthalps (HC), Joule-Thomson coefficients, (JTC) and Joule-Thomson inversion curves (JTIC), and apply it to the representative ethane-based alternative refrigerants R125, R134a and R152a over a wide range of thermodynamic conditions. Although JTIC have been calculated previously by molecular simulation, HC and JTC have rarely been studied by this approach, due to the requirement to incorporate ideal gas specific heat data, cpIG(T). Traditionally, calculations of HC, JTC and JTIC have been implemented using multi-parameter empirical equations fitted to experimental data. In contrast, molecular simulation methodology requires a force field (FF) describing the molecular interactions, which contains a relatively small number of adjustable parameters.Our study uses FFs from the literature, and cpIG(T) from a comprehensive compilation based solely on quantum and statistical mechanical

Název v anglickém jazyce

Prediction of isoenthalps, Joule-Thomson Coeffcients and Joule-Thomson inversion curves of refrigerants by molecular simulation

Popis výsledku anglicky

We describe molecular simulation methodology based on the recently proposed NPH MC algorithm to calculate isoenthalps (HC), Joule-Thomson coefficients, (JTC) and Joule-Thomson inversion curves (JTIC), and apply it to the representative ethane-based alternative refrigerants R125, R134a and R152a over a wide range of thermodynamic conditions. Although JTIC have been calculated previously by molecular simulation, HC and JTC have rarely been studied by this approach, due to the requirement to incorporate ideal gas specific heat data, cpIG(T). Traditionally, calculations of HC, JTC and JTIC have been implemented using multi-parameter empirical equations fitted to experimental data. In contrast, molecular simulation methodology requires a force field (FF) describing the molecular interactions, which contains a relatively small number of adjustable parameters.Our study uses FFs from the literature, and cpIG(T) from a comprehensive compilation based solely on quantum and statistical mechanical

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CD - Makromolekulární chemie

OECD FORD obor

—

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2014

Kód důvěrnosti údajů

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

Název periodika

Fluid Phase Equilibria

ISSN

0378-3812

e-ISSN

—

Svazek periodika

375

Číslo periodika v rámci svazku

AUG 15 2014

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

9

Strana od-do

143-151

Kód UT WoS článku

000339533200017

EID výsledku v databázi Scopus

—