Phase envelopes for variable width square well chain fluids

Jingyu Cui; J. Richard Elliott

doi:10.1063/1.1359178

Phase envelopes for variable width square well chain fluids

Jingyu Cui^*, J. Richard Elliott

^*Corresponding author for this work

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

34 Scopus citations

Abstract

Discontinuous molecular dynamics (DMD) and thermodynamic perturbation theory were used to predict the phase envelopes of square-well (SW) chain molecules. Vapor-liquid equilibrium (VLE) conditions were computed using TPT equation of state to ensure accurate compressibility factors near the coexistence conditions. Acentric factor, vapor pressure and liquid density were calculated for SW chain molecules with variable well-width SW potentials. The simulation results showed that wider wells improved thermodynamic property representation for longer chains.

Original language	English
Pages (from-to)	7283-7290
Number of pages	8
Journal	The Journal of Chemical Physics
Volume	114
Issue number	16
DOIs	https://doi.org/10.1063/1.1359178
State	Published - 22 Apr 2001
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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@article{c092055b7b4241ce931e8d8f98903259,

title = "Phase envelopes for variable width square well chain fluids",

abstract = "Discontinuous molecular dynamics (DMD) and thermodynamic perturbation theory were used to predict the phase envelopes of square-well (SW) chain molecules. Vapor-liquid equilibrium (VLE) conditions were computed using TPT equation of state to ensure accurate compressibility factors near the coexistence conditions. Acentric factor, vapor pressure and liquid density were calculated for SW chain molecules with variable well-width SW potentials. The simulation results showed that wider wells improved thermodynamic property representation for longer chains.",

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

year = "2001",

month = apr,

day = "22",

doi = "10.1063/1.1359178",

language = "English",

volume = "114",

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journal = "The Journal of Chemical Physics",

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TY - JOUR

T1 - Phase envelopes for variable width square well chain fluids

AU - Cui, Jingyu

AU - Elliott, J. Richard

PY - 2001/4/22

Y1 - 2001/4/22

N2 - Discontinuous molecular dynamics (DMD) and thermodynamic perturbation theory were used to predict the phase envelopes of square-well (SW) chain molecules. Vapor-liquid equilibrium (VLE) conditions were computed using TPT equation of state to ensure accurate compressibility factors near the coexistence conditions. Acentric factor, vapor pressure and liquid density were calculated for SW chain molecules with variable well-width SW potentials. The simulation results showed that wider wells improved thermodynamic property representation for longer chains.

AB - Discontinuous molecular dynamics (DMD) and thermodynamic perturbation theory were used to predict the phase envelopes of square-well (SW) chain molecules. Vapor-liquid equilibrium (VLE) conditions were computed using TPT equation of state to ensure accurate compressibility factors near the coexistence conditions. Acentric factor, vapor pressure and liquid density were calculated for SW chain molecules with variable well-width SW potentials. The simulation results showed that wider wells improved thermodynamic property representation for longer chains.

UR - https://www.scopus.com/pages/publications/0035932763

U2 - 10.1063/1.1359178

DO - 10.1063/1.1359178

M3 - Article

AN - SCOPUS:0035932763

SN - 0021-9606

VL - 114

SP - 7283

EP - 7290

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

IS - 16

ER -

Phase envelopes for variable width square well chain fluids

Abstract

ASJC Scopus subject areas

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