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Estimation of the free energy of hard-sphere crystals via a free-volume approach
- Issue Date
- Jan-2012
- Publisher
- TAYLOR FRANCIS LTD
- Citation
- MOLECULAR SIMULATION, v.38, no.1, pp.16 - 22
- Journal Title
- MOLECULAR SIMULATION
- Volume
- 38
- Number
- 1
- Start Page
- 16
- End Page
- 22
- ISSN
- 0892-7022
- 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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Related Researcher
- Park, Taezoon
- College of Engineering (Department of Industrial & Information Systems Engineering)