Vapor-liquid equilibrium of ethanol by molecular dynamics simulation and Voronoi tessellation.

Vapor-liquid equilibrium of ethanol by molecular dynamics simulation and Voronoi tessellation. Research Abstract Details 

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Vapor-liquid equilibrium of ethanol by molecular dynamics simulation and Voronoi tessellation. Abstract Text:

Jared T Fern,David J Keffer,William V Steele,Jared T Fern,David J Keffer,William V Steele,

Explicit atom simulations of ethanol were performed by molecular dynamics using the OPLS-AA potential. The phase densities were determined self-consistently by comparing the distribution of Voronoi volumes from two-phase and single-phase simulations. This is the first demonstration of the use of Voronoi tessellation in two-phase molecular dynamics simulation of polyatomic fluids. This technique removes all arbitrary determination of the phase diagram by using single-phase simulations to self-consistently validate the probability distribution of Voronoi volumes of the liquid and vapor phases extracted from the two-phase molecular dynamics simulations. Properties from the two phase simulations include critical temperature, critical density, critical pressure, phase diagram, surface tension, and molecule orientation at the interface. The simulations were performed from 375 to 472 K. Also investigated were the vapor pressure and hydrogen bonding along the two phase envelope. The phase envelope agrees extremely well with literature values from GEMC at lower temperatures. The combined use of two-phase molecular dynamics simulation and Voronoi tessellation allows us to extend the phase diagram toward the critical point.

Vapor-liquid equilibrium of ethanol by molecular dynamics simulation and Voronoi tessellation. Publishing Authors By Initials

JT Fern,DJ Keffer,WV Steele,JT Fern,DJ Keffer,WV Steele,

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Vapor-liquid equilibrium of ethanol by molecular dynamics simulation and Voronoi tessellation. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: The journal of physical chemistry. B

VOLUME: 111

Page Numbers: 13278-86

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ISSN: 1520-6106

DAY: 1

MONTH: 11

YEAR: 2007

Vapor-liquid equilibrium of ethanol by molecular dynamics simulation and Voronoi tessellation. Information

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LANGUAGE: eng

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Grant and Affiliation Information for Vapor-liquid equilibrium of ethanol by molecular dynamics simulation and Voronoi tessellation.

AFFILIATION: Chemical Engineering Department, 327 Dougherty Engineering Bilding, 1512 Middle Drive, University of Tennessee, Knoxville, Tennessee 37996-2200, USA.

Country: United States

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MEDLINETA: J Phys Chem B

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