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Numerical calculation of the combinatorial entropy of partially ordered ice.

Authors :
Berg, Bernd A.
Wei Yang
Source :
Journal of Chemical Physics. Dec2007, Vol. 127 Issue 22, p224502. 6p. 2 Charts, 10 Graphs.
Publication Year :
2007

Abstract

Using a one-parameter case as an example, we demonstrate that multicanonical simulations allow for accurate estimates of the residual combinatorial entropy of partially ordered ice. For the considered case, corrections to an (approximate) analytical formula are found to be small, never exceeding 0.5%. The method allows one as well to calculate combinatorial entropies for other systems. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00219606
Volume :
127
Issue :
22
Database :
Academic Search Index
Journal :
Journal of Chemical Physics
Publication Type :
Academic Journal
Accession number :
28001437
Full Text :
https://doi.org/10.1063/1.2800002