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Title: Estimation of the free energy of hard-sphere crystals via a free-volume approach
Authors: Kwak, Sang Kyu
Park, Taezoon
Yoon, Yong-Jin
Lee, Jong-Min
Issue Date: 2012
Source: Kwak, S. K., Park, T., Yoon, Y.-J., Lee, J.-M. (2012). Estimation of the free energy of hard-sphere crystals via a free-volume approach. Molecular Simulation, 38(1), 16-22.
Series/Report no.: Molecular simulation
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.
DOI: 10.1080/08927022.2011.597397
Rights: © 2012 Taylor & Francis.
Fulltext Permission: none
Fulltext Availability: No Fulltext
Appears in Collections:SCBE Journal Articles

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