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Kwak, Sang Kyu
Kyu’s MolSim Lab @ UNIST
Research Interests
  • Molecular modeling and simulation, statistical thermodynamics, molecular physics

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

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Title
Estimation of the free energy of hard-sphere crystals via a free-volume approach
Author
Kwak, Sang KyuPark, TaezoonYoon, Yong-JinLee, Jong-Min
Keywords
free energy; free volume; hard sphere; molecular dynamics
Issue Date
2012-01
Publisher
TAYLOR & FRANCIS LTD
Citation
MOLECULAR SIMULATION, v.38, no.1, pp.16 - 22
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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DOI
10.1080/08927022.2011.597397
ISSN
0892-7022
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ECHE_Journal Papers
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