Phase diagrams for a multistep potential model of n-alkanes by discontinuous molecular dynamics and thermodynamic perturbation theory

Jingyu Cui; J. Richard Elliott

doi:10.1063/1.1469608

Phase diagrams for a multistep potential model of n-alkanes by discontinuous molecular dynamics and thermodynamic perturbation theory

Jingyu Cui^*
, J. Richard Elliott

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

34 Scopus citations

Abstract

The thermodynamic properties of chain molecules of n-alkanes were studied using discontinuous molecular dynamics (DMD) simulations and thermodynamic perturbation theory (TPT). DMD/TPT methods were used because it provided accurate results at packing fractions greater than 0.28. It was found that the results obtained were in agreement with respect to the experimental data with average errors of 3% in vapor pressure and 1.2% in liquid density.

Original language	English
Pages (from-to)	8625-8631
Number of pages	7
Journal	The Journal of Chemical Physics
Volume	116
Issue number	19
DOIs	https://doi.org/10.1063/1.1469608
State	Published - 15 Mar 2002
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1469608

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title = "Phase diagrams for a multistep potential model of n-alkanes by discontinuous molecular dynamics and thermodynamic perturbation theory",

abstract = "The thermodynamic properties of chain molecules of n-alkanes were studied using discontinuous molecular dynamics (DMD) simulations and thermodynamic perturbation theory (TPT). DMD/TPT methods were used because it provided accurate results at packing fractions greater than 0.28. It was found that the results obtained were in agreement with respect to the experimental data with average errors of 3\% in vapor pressure and 1.2\% in liquid density.",

author = "Jingyu Cui and Elliott, \{J. Richard\}",

year = "2002",

month = mar,

day = "15",

doi = "10.1063/1.1469608",

language = "English",

volume = "116",

pages = "8625--8631",

journal = "The Journal of Chemical Physics",

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T1 - Phase diagrams for a multistep potential model of n-alkanes by discontinuous molecular dynamics and thermodynamic perturbation theory

AU - Cui, Jingyu

AU - Elliott, J. Richard

PY - 2002/3/15

Y1 - 2002/3/15

N2 - The thermodynamic properties of chain molecules of n-alkanes were studied using discontinuous molecular dynamics (DMD) simulations and thermodynamic perturbation theory (TPT). DMD/TPT methods were used because it provided accurate results at packing fractions greater than 0.28. It was found that the results obtained were in agreement with respect to the experimental data with average errors of 3% in vapor pressure and 1.2% in liquid density.

AB - The thermodynamic properties of chain molecules of n-alkanes were studied using discontinuous molecular dynamics (DMD) simulations and thermodynamic perturbation theory (TPT). DMD/TPT methods were used because it provided accurate results at packing fractions greater than 0.28. It was found that the results obtained were in agreement with respect to the experimental data with average errors of 3% in vapor pressure and 1.2% in liquid density.

UR - https://www.scopus.com/pages/publications/0037088384

U2 - 10.1063/1.1469608

DO - 10.1063/1.1469608

M3 - Article

AN - SCOPUS:0037088384

SN - 0021-9606

VL - 116

SP - 8625

EP - 8631

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

IS - 19

ER -

Phase diagrams for a multistep potential model of n-alkanes by discontinuous molecular dynamics and thermodynamic perturbation theory

Abstract

ASJC Scopus subject areas

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