Numerical calculation of the combinatorial entropy of partially ordered ice

TL;DR

This paper demonstrates that multicanonical simulations can accurately estimate the residual combinatorial entropy of partially ordered ice, with minimal corrections to existing analytical formulas, and can be applied to other systems.

Contribution

It introduces a multicanonical simulation method for precise calculation of combinatorial entropy in partially ordered systems, improving accuracy over previous analytical approaches.

Findings

Residual entropy corrections are below 0.5%.

Method is applicable to various systems.

Accurate entropy estimates via simulations.

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 many other systems.