Estimation of the free energy of hard-sphere crystals via a free-volume approach
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...
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sg-ntu-dr.10356-1011302020-03-07T11:40:22Z 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 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. 2013-07-10T08:46:02Z 2019-12-06T20:33:43Z 2013-07-10T08:46:02Z 2019-12-06T20:33:43Z 2012 2012 Journal Article 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. https://hdl.handle.net/10356/101130 http://hdl.handle.net/10220/11143 10.1080/08927022.2011.597397 en Molecular simulation © 2012 Taylor & Francis. |
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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. |
| format |
Article |
| author |
Kwak, Sang Kyu Park, Taezoon Yoon, Yong-Jin Lee, Jong-Min |
| spellingShingle |
Kwak, Sang Kyu Park, Taezoon Yoon, Yong-Jin Lee, Jong-Min Estimation of the free energy of hard-sphere crystals via a free-volume approach |
| author_facet |
Kwak, Sang Kyu Park, Taezoon Yoon, Yong-Jin Lee, Jong-Min |
| author_sort |
Kwak, Sang Kyu |
| title |
Estimation of the free energy of hard-sphere crystals via a free-volume approach |
| title_short |
Estimation of the free energy of hard-sphere crystals via a free-volume approach |
| title_full |
Estimation of the free energy of hard-sphere crystals via a free-volume approach |
| title_fullStr |
Estimation of the free energy of hard-sphere crystals via a free-volume approach |
| title_full_unstemmed |
Estimation of the free energy of hard-sphere crystals via a free-volume approach |
| title_sort |
estimation of the free energy of hard-sphere crystals via a free-volume approach |
| publishDate |
2013 |
| url |
https://hdl.handle.net/10356/101130 http://hdl.handle.net/10220/11143 |
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1681040736089276416 |