Numerical calculation of the combinatorial entropy of partially ordered ice

被引：16

作者：

Berg, Bernd A. ^{[1
]}

Yang, Wei

机构：

[1] Florida State Univ, Sch Computat Sci, Tallahassee, FL 32306 USA

[2] Florida State Univ, Dept Phys, Tallahassee, FL 32306 USA

[3] Forschungszentrum, John Neumann Inst Comp, D-52425 Julich, Germany

[4] Florida State Univ, Dept Chem & Biochem, Tallahassee, FL 32306 USA

[5] Florida State Univ, Inst Mol Biophys, Tallahassee, FL 32306 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2007年 / 127卷 / 22期

关键词：

D O I：

10.1063/1.2800002

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (c) 2007 American Institute of Physics.

引用

页数：6

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