Estimation of the free energy of hard-sphere crystals via a free-volume approach

Sang Kyu Kwak; Taezoon Park; Yong Jin Yoon; Jong Min Lee

doi:10.1080/08927022.2011.597397

Estimation of the free energy of hard-sphere crystals via a free-volume approach

Sang Kyu Kwak^*, Taezoon Park, Yong Jin Yoon, Jong Min Lee

^*Corresponding author for this work

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

5 Citations (Scopus)

Abstract

The free energies of the face-centred (FCC) and base-centred cubic (BCC) hard-sphere (HS) crystals have been estimated via the free-volume approach. We present two free-volume equations for the FCC and BCC HS crystals, which are different from those predicted by Velasco et al. [Langmuir 14(19) (1998), 5652-5655], and the equations exhibit more accuracy than Velasco et al.'s equations. The limitation of using the free-volume approach was assessed by comparing with true free energies obtained by other well-known methods, and possible improvement and application are discussed.

Original language	English
Pages (from-to)	16-22
Number of pages	7
Journal	Molecular Simulation
Volume	38
Issue number	1
DOIs	https://doi.org/10.1080/08927022.2011.597397
Publication status	Published - Jan 1 2012
Externally published	Yes

ASJC Scopus Subject Areas

General Chemistry
Information Systems
Modelling and Simulation
General Chemical Engineering
General Materials Science
Condensed Matter Physics

Keywords

free energy
free volume
hard sphere
molecular dynamics

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10.1080/08927022.2011.597397

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abstract = "The free energies of the face-centred (FCC) and base-centred cubic (BCC) hard-sphere (HS) crystals have been estimated via the free-volume approach. We present two free-volume equations for the FCC and BCC HS crystals, which are different from those predicted by Velasco et al. [Langmuir 14(19) (1998), 5652-5655], and the equations exhibit more accuracy than Velasco et al.'s equations. The limitation of using the free-volume approach was assessed by comparing with true free energies obtained by other well-known methods, and possible improvement and application are discussed.",

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T1 - Estimation of the free energy of hard-sphere crystals via a free-volume approach

AU - Kwak, Sang Kyu

AU - Park, Taezoon

AU - Yoon, Yong Jin

AU - Lee, Jong Min

PY - 2012/1/1

Y1 - 2012/1/1

N2 - The free energies of the face-centred (FCC) and base-centred cubic (BCC) hard-sphere (HS) crystals have been estimated via the free-volume approach. We present two free-volume equations for the FCC and BCC HS crystals, which are different from those predicted by Velasco et al. [Langmuir 14(19) (1998), 5652-5655], and the equations exhibit more accuracy than Velasco et al.'s equations. The limitation of using the free-volume approach was assessed by comparing with true free energies obtained by other well-known methods, and possible improvement and application are discussed.

AB - The free energies of the face-centred (FCC) and base-centred cubic (BCC) hard-sphere (HS) crystals have been estimated via the free-volume approach. We present two free-volume equations for the FCC and BCC HS crystals, which are different from those predicted by Velasco et al. [Langmuir 14(19) (1998), 5652-5655], and the equations exhibit more accuracy than Velasco et al.'s equations. The limitation of using the free-volume approach was assessed by comparing with true free energies obtained by other well-known methods, and possible improvement and application are discussed.

KW - free energy

KW - free volume

KW - hard sphere

KW - molecular dynamics

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Estimation of the free energy of hard-sphere crystals via a free-volume approach

Abstract

ASJC Scopus Subject Areas

Keywords

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