Numerical calculation of the combinatorial entropy of partially ordered ice.
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.
Berg
Bernd A
BA
School of Computational Science, Florida State University, Tallahassee, Florida 32306-4120, USA. berg@scs.fsu.edu
Yang
Wei
W
D003198:Computer Simulation; D019277:Entropy; D006859:Hydrogen / Q000737:chemistry*; D006860:Hydrogen Bonding; D007053:Ice; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D010100:Oxygen / Q000737:chemistry*
D007053:Ice; D006859:Hydrogen; D010100:Oxygen