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- Kwak, Sang Kyu
- Kyu’s MolSim Lab @ UNIST
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Estimation of the free energy of hard-sphere crystals via a free-volume approach
- Author(s)
- Kwak, Sang Kyu, Park, Taezoon, Yoon, Yong-Jin, Lee, Jong-Min
- Issued Date
- 2012-01
- 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.
- Publisher
- TAYLOR & FRANCIS LTD
- ISSN
- 0892-7022
- Keyword (Author)
- free volume, hard sphere, free energy, molecular dynamics
- Keyword
- DENSITY-FUNCTIONAL THEORY, MOLECULAR-DYNAMICS, SOLIDS, TRANSITION, ENTROPY, LIQUIDS, FLUID, FCC, SIMULATION, NUCLEATION
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