Simulating fluid-crystalline solid equilibria with the Gibbs ensemble

M. B. Sweatman; N. Quirke

Simulating fluid-crystalline solid equilibria with the Gibbs ensemble

M. B. Sweatman^*, N. Quirke

^*Corresponding author for this work

School of Engineering

Research output: Contribution to conference › Paper › peer-review

Abstract / Description of output

We employ the Gibbs ensemble to simulate gas-liquid-solid equilibrium at the triple-point of a shifted-force Lennard-Jones system. This is made possible by generating an accurate canonical Helmholtz free-energy model of the (defect-free) solid phase. This free-energy model is generated by a single isothermal-isobaric simulation at a pressure not too far from coexistence for which the chemical potential is known. We also discuss the merits of our methods, compared to others in the literature, for simulating crystals in confined geometries.

Original language	English
Pages	3373-3380
Number of pages	8
Publication status	Published - 2004
Event	2004 AIChE Annual Meeting - Austin, TX, United States Duration: 7 Nov 2004 → 12 Nov 2004

Conference

Conference	2004 AIChE Annual Meeting
Country/Territory	United States
City	Austin, TX
Period	7/11/04 → 12/11/04

Cite this

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title = "Simulating fluid-crystalline solid equilibria with the Gibbs ensemble",

abstract = "We employ the Gibbs ensemble to simulate gas-liquid-solid equilibrium at the triple-point of a shifted-force Lennard-Jones system. This is made possible by generating an accurate canonical Helmholtz free-energy model of the (defect-free) solid phase. This free-energy model is generated by a single isothermal-isobaric simulation at a pressure not too far from coexistence for which the chemical potential is known. We also discuss the merits of our methods, compared to others in the literature, for simulating crystals in confined geometries.",

author = "Sweatman, {M. B.} and N. Quirke",

year = "2004",

language = "English",

pages = "3373--3380",

note = "2004 AIChE Annual Meeting ; Conference date: 07-11-2004 Through 12-11-2004",

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TY - CONF

T1 - Simulating fluid-crystalline solid equilibria with the Gibbs ensemble

AU - Sweatman, M. B.

AU - Quirke, N.

PY - 2004

Y1 - 2004

N2 - We employ the Gibbs ensemble to simulate gas-liquid-solid equilibrium at the triple-point of a shifted-force Lennard-Jones system. This is made possible by generating an accurate canonical Helmholtz free-energy model of the (defect-free) solid phase. This free-energy model is generated by a single isothermal-isobaric simulation at a pressure not too far from coexistence for which the chemical potential is known. We also discuss the merits of our methods, compared to others in the literature, for simulating crystals in confined geometries.

AB - We employ the Gibbs ensemble to simulate gas-liquid-solid equilibrium at the triple-point of a shifted-force Lennard-Jones system. This is made possible by generating an accurate canonical Helmholtz free-energy model of the (defect-free) solid phase. This free-energy model is generated by a single isothermal-isobaric simulation at a pressure not too far from coexistence for which the chemical potential is known. We also discuss the merits of our methods, compared to others in the literature, for simulating crystals in confined geometries.

UR - http://www.scopus.com/inward/record.url?scp=22544441150&partnerID=8YFLogxK

M3 - Paper

AN - SCOPUS:22544441150

SP - 3373

EP - 3380

T2 - 2004 AIChE Annual Meeting

Y2 - 7 November 2004 through 12 November 2004

ER -

Simulating fluid-crystalline solid equilibria with the Gibbs ensemble

Abstract / Description of output

Conference

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