Generalized Flory theory for hard alkane fluids
作者:
SameerD. Mehta,
KevinG. Honnell,
期刊:
Molecular Physics
(Taylor Available online 1996)
卷期:
Volume 87,
issue 6
页码: 1285-1297
ISSN:0026-8976
年代: 1996
DOI:10.1080/00268979600100871
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
Generalized Flory-dimer (GF-D) theory is extended to hard n-alkane fluids modelled as fused hard spheres constrained according to the rotational isomeric state approximation. Theoretical predictions for the second to the fifth virial coefficients for each conformer from n-butane to n-octane are compared with numerical results. Predictions for the second viral coefficient are in excellent agreement with recent simulation results; however, GF-D theory systematically overpredicts the third virial coefficient and underpredicts the fourth and the fifth virial coefficients. GF-D predictions for the compressibility factor for n-alkanes from n-butane to n-octane are compared with molecular dynamic simulation results for a closely related model. Despite the over- and underprediction of the individual virial coefficients, excellent agreement is observed between theory and simulation for the compressibility factors of n-butane and n-pentane using no adjustable parameters. However, in the cases of n-hexane, n-heptane and n-octane, GF-D theory slightly underpredicts the pressure at high volume fractions. Theoretical considerations suggest that probably the predictions of GF-D theory will deteriorate with increasing chain length.
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