Free-energy calculations of elemental sulphur crystals via molecular dynamics simulations
Journal of Chemical Physics, ISSN: 0021-9606, Vol: 119, Issue: 4, Page: 2147-2154
2003
- 9Citations
- 24Captures
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Article Description
The free energy of orthorhombic α-S crystals was calculated and compared with that of monoclinic α′-S. An accurate measurement of the free-energy difference between both crystals at 100 m and 300 K was performed. The thermodynamic integration method was implemented, taking as reference system the corresponding Einstein crystals. For purposes of comparison, calculations of the free energy in the quasiharmonic approximation was also considered.
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