Estimation of the free energy of hard-sphere crystals via a free-volume approach
Cited 1 times inCited 1 times in
- Estimation of the free energy of hard-sphere crystals via a free-volume approach
- Kwak, Sang Kyu; Park, Taezoon; Yoon, Yong-Jin; Lee, Jong-Min
- free energy; free volume; hard sphere; molecular dynamics
- Issue Date
- TAYLOR & FRANCIS LTD
- MOLECULAR SIMULATION, v.38, no.1, pp.16 - 22
- 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.
- ; Go to Link
- Appears in Collections:
- ECHE_Journal Papers
- Files in This Item:
can give you direct access to the published full text of this article. (UNISTARs only)
Show full item record
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.