Simulation of vapor-liquid phase equilibria of primary alcohols and alcohol-alkane mixtures

Rajesh Khare; Amadeu K. Sum; Shyamal K. Nath; Juan J. De Pablo

doi:10.1021/jp048144d

Simulation of vapor-liquid phase equilibria of primary alcohols and alcohol-alkane mixtures

Rajesh Khare, Amadeu K. Sum, Shyamal K. Nath, Juan J. De Pablo

Chemical Engineering

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35 Scopus citations

Abstract

The NERD force field (Nath, S. K.; Escobedo, F. A.; de Pablo, J. J. J. Chem. Phys. 1998, 108, 9905) is extended to include parameters for modeling primary alcohols. Gibbs ensemble simulations are performed for the pure component vapor-liquid equilibria of the homologous series of alcohols from ethanol to 1-octanol. Our results show that the simulated values of the saturated liquid densities and critical constants of the alcohols are within a few percent of the corresponding experimental data. In addition, the simulated pressure composition diagram for a binary mixture of heptane and 1-pentanol also shows satisfactory agreement with the experimental data.

Original language	English
Pages (from-to)	10071-10076
Number of pages	6
Journal	Journal of Physical Chemistry B
Volume	108
Issue number	28
DOIs	https://doi.org/10.1021/jp048144d
State	Published - Jul 15 2004

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title = "Simulation of vapor-liquid phase equilibria of primary alcohols and alcohol-alkane mixtures",

abstract = "The NERD force field (Nath, S. K.; Escobedo, F. A.; de Pablo, J. J. J. Chem. Phys. 1998, 108, 9905) is extended to include parameters for modeling primary alcohols. Gibbs ensemble simulations are performed for the pure component vapor-liquid equilibria of the homologous series of alcohols from ethanol to 1-octanol. Our results show that the simulated values of the saturated liquid densities and critical constants of the alcohols are within a few percent of the corresponding experimental data. In addition, the simulated pressure composition diagram for a binary mixture of heptane and 1-pentanol also shows satisfactory agreement with the experimental data.",

author = "Rajesh Khare and Sum, {Amadeu K.} and Nath, {Shyamal K.} and {De Pablo}, {Juan J.}",

year = "2004",

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doi = "10.1021/jp048144d",

language = "English",

volume = "108",

pages = "10071--10076",

journal = "Journal of Physical Chemistry B",

issn = "1520-6106",

publisher = "American Chemical Society",

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TY - JOUR

T1 - Simulation of vapor-liquid phase equilibria of primary alcohols and alcohol-alkane mixtures

AU - Khare, Rajesh

AU - Sum, Amadeu K.

AU - Nath, Shyamal K.

AU - De Pablo, Juan J.

PY - 2004/7/15

Y1 - 2004/7/15

N2 - The NERD force field (Nath, S. K.; Escobedo, F. A.; de Pablo, J. J. J. Chem. Phys. 1998, 108, 9905) is extended to include parameters for modeling primary alcohols. Gibbs ensemble simulations are performed for the pure component vapor-liquid equilibria of the homologous series of alcohols from ethanol to 1-octanol. Our results show that the simulated values of the saturated liquid densities and critical constants of the alcohols are within a few percent of the corresponding experimental data. In addition, the simulated pressure composition diagram for a binary mixture of heptane and 1-pentanol also shows satisfactory agreement with the experimental data.

AB - The NERD force field (Nath, S. K.; Escobedo, F. A.; de Pablo, J. J. J. Chem. Phys. 1998, 108, 9905) is extended to include parameters for modeling primary alcohols. Gibbs ensemble simulations are performed for the pure component vapor-liquid equilibria of the homologous series of alcohols from ethanol to 1-octanol. Our results show that the simulated values of the saturated liquid densities and critical constants of the alcohols are within a few percent of the corresponding experimental data. In addition, the simulated pressure composition diagram for a binary mixture of heptane and 1-pentanol also shows satisfactory agreement with the experimental data.

UR - http://www.scopus.com/inward/record.url?scp=3442881600&partnerID=8YFLogxK

U2 - 10.1021/jp048144d

DO - 10.1021/jp048144d

M3 - Article

AN - SCOPUS:3442881600

SN - 1520-6106

VL - 108

SP - 10071

EP - 10076

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

IS - 28

ER -

Simulation of vapor-liquid phase equilibria of primary alcohols and alcohol-alkane mixtures

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