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单步走方法用于研究准非遍历系统。

A single-walker approach for studying quasi-nonergodic systems.

机构信息

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.

出版信息

Sci Rep. 2017 May 22;7(1):2242. doi: 10.1038/s41598-017-01704-5.

Abstract

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.

摘要

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。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/65da/5440385/10f6a0b58ab8/41598_2017_1704_Fig1_HTML.jpg

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