Development of the TraPPE-UA force field for ethylene oxide

MaryBeth H. Ketko; Jake Rafferty; J. Ilja Siepmann; Jeffrey J. Potoff

doi:10.1016/j.fluid.2008.08.013

Development of the TraPPE-UA force field for ethylene oxide

MaryBeth H. Ketko, Jake Rafferty, J. Ilja Siepmann, Jeffrey J. Potoff

Chemistry (Twin Cities)

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

28 Scopus citations

Abstract

A united-atom force field for ethylene oxide (oxirane) is presented. Parameters for both the dispersive and electrostatic interactions are simultaneously determined by fitting to the experimentally determined critical point, the normal boiling point and two vapor pressures. Vapor and liquid coexistence densities, heats of vaporization and vapor pressures are determined with histogram-reweighting Monte Carlo simulations in the grand canonical ensemble. NpT simulations are used to determine the heat capacity and isothermal compressibility.

Original language	English (US)
Pages (from-to)	44-49
Number of pages	6
Journal	Fluid Phase Equilibria
Volume	274
Issue number	1-2
DOIs	https://doi.org/10.1016/j.fluid.2008.08.013
State	Published - Dec 25 2008

Keywords

Ethylene oxide
Phase behavior
Simulation
Vapor-liquid equilibria

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10.1016/j.fluid.2008.08.013

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title = "Development of the TraPPE-UA force field for ethylene oxide",

abstract = "A united-atom force field for ethylene oxide (oxirane) is presented. Parameters for both the dispersive and electrostatic interactions are simultaneously determined by fitting to the experimentally determined critical point, the normal boiling point and two vapor pressures. Vapor and liquid coexistence densities, heats of vaporization and vapor pressures are determined with histogram-reweighting Monte Carlo simulations in the grand canonical ensemble. NpT simulations are used to determine the heat capacity and isothermal compressibility.",

keywords = "Ethylene oxide, Phase behavior, Simulation, Vapor-liquid equilibria",

author = "Ketko, {MaryBeth H.} and Jake Rafferty and Siepmann, {J. Ilja} and Potoff, {Jeffrey J.}",

year = "2008",

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doi = "10.1016/j.fluid.2008.08.013",

language = "English (US)",

volume = "274",

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TY - JOUR

T1 - Development of the TraPPE-UA force field for ethylene oxide

AU - Ketko, MaryBeth H.

AU - Rafferty, Jake

AU - Siepmann, J. Ilja

AU - Potoff, Jeffrey J.

PY - 2008/12/25

Y1 - 2008/12/25

N2 - A united-atom force field for ethylene oxide (oxirane) is presented. Parameters for both the dispersive and electrostatic interactions are simultaneously determined by fitting to the experimentally determined critical point, the normal boiling point and two vapor pressures. Vapor and liquid coexistence densities, heats of vaporization and vapor pressures are determined with histogram-reweighting Monte Carlo simulations in the grand canonical ensemble. NpT simulations are used to determine the heat capacity and isothermal compressibility.

AB - A united-atom force field for ethylene oxide (oxirane) is presented. Parameters for both the dispersive and electrostatic interactions are simultaneously determined by fitting to the experimentally determined critical point, the normal boiling point and two vapor pressures. Vapor and liquid coexistence densities, heats of vaporization and vapor pressures are determined with histogram-reweighting Monte Carlo simulations in the grand canonical ensemble. NpT simulations are used to determine the heat capacity and isothermal compressibility.

KW - Ethylene oxide

KW - Phase behavior

KW - Simulation

KW - Vapor-liquid equilibria

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UR - http://www.scopus.com/inward/citedby.url?scp=55649113077&partnerID=8YFLogxK

U2 - 10.1016/j.fluid.2008.08.013

DO - 10.1016/j.fluid.2008.08.013

M3 - Article

AN - SCOPUS:55649113077

SN - 0378-3812

VL - 274

SP - 44

EP - 49

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

IS - 1-2

ER -

Development of the TraPPE-UA force field for ethylene oxide

Abstract

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