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Molecular dynamics simulations of fluorinated ethanes

 

作者: Martin Lísal,   Václav Vacek,  

 

期刊: Molecular Physics  (Taylor Available online 1996)
卷期: Volume 87, issue 1  

页码: 167-187

 

ISSN:0026-8976

 

年代: 1996

 

DOI:10.1080/00268979600100091

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

Differences in thermodynamic properties are investigated by means of constant pressure-constant temperature molecular dynamics simulations for three isomeric pairs of fluorinated ethanes: CHF2CHF2(HFC-134) and CF3CH2F (HFC-134a); CF3CH3(HFC-143) and CHF2CH2F (HFC-143a); and CH2FCH2F (HFC-152) and CHF2CH3(HFC-152a). These semi-rigid molecules have interaction centres at the atomic sites and internal rotation about the C-C bond. Intermolecular interactions consist of repulsion-dispersion and Coulombic parts. Molecular dynamics simulations were performed at the normal boiling points and the accord between simulated and experimental values of the potential energy and molar volume is very good. A great difference was found between the repulsion-dispersion and Coulombic contributions to the potential energy for every isomeric pair. A detailed analysis of the repulsion-dispersion and Coulombic interactions was carried out and was discussed in relation to the thermodynamic properties. A comparison of the radial distribution functions, autocorrelation functions and self-diffusion coefficients for these substances is also presented.

 

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