Sidney Sussex College and Department of Chemistry, University of Cambridge, Cambridge, UK.
St. Catharine's College and Department of Chemistry, University of Cambridge, Cambridge, UK.
Sci Rep. 2017 May 22;7(1):2242. doi: 10.1038/s41598-017-01704-5.
The jump-walking Monte-Carlo algorithm is revisited and updated to study the equilibrium properties of systems exhibiting quasi-nonergodicity. It is designed for a single processing thread as opposed to currently predominant algorithms for large parallel processing systems. The updated algorithm is tested on the Ising model and applied to the lattice-gas model for sorption in aerogel at low temperatures, when dynamics of the system is critically slowed down. It is demonstrated that the updated jump-walking simulations are able to produce equilibrium isotherms which are typically hidden by the hysteresis effect characteristic of the standard single-flip simulations.
跳跃行走蒙特卡罗算法被重新审视和更新，以研究表现出准非遍历性的系统的平衡性质。它是为单个处理线程设计的，与目前用于大型并行处理系统的主要算法相反。更新后的算法在伊辛模型上进行了测试，并应用于低温下气凝胶中吸附的格子气体模型，此时系统的动力学受到严重减缓。结果表明，更新后的跳跃行走模拟能够产生平衡等压线，这些等压线通常被标准单翻转模拟的滞后效应所掩盖。
