模拟退火算法在化学自由能模型中的应用

doi:10.19596/j.cnki.1001-246x.7853

计算物理 ›› 2019, Vol. 36 ›› Issue (3): 259-264.DOI: 10.19596/j.cnki.1001-246x.7853

所属专题：高压物态方程研究

模拟退火算法在化学自由能模型中的应用

李琼, 刘海风, 张弓木, 张其黎

北京应用物理与计算数学研究所, 北京 100094

收稿日期:2018-03-09 修回日期:2018-03-28 出版日期:2019-05-25 发布日期:2019-05-25
作者简介:李琼(1984-),女,副研究员,主要从事物态方程等材料物性研究,E-mail:liqiong@itp.ac.cn
基金资助:
科学挑战专题基金项目（TZ2016001）、国家自然科学基金项目（11604018，51671033）和中国工程物理研究院院长基金项目（YZJJLX2016009）资助

Application of Simulated Annealing Method in Chemical Free Energy Model

LI Qiong, LIU Haifeng, ZHANG Gongmu, ZHANG Qili

Institute of Applied Physics and Computational Mathematics, Beijing 100094, China

Received:2018-03-09 Revised:2018-03-28 Online:2019-05-25 Published:2019-05-25

摘要/Abstract

摘要： 对化学自由能模型进行系统性的研究，着重分析化学反应动态平衡条件下粒子组分的求解方案，提出应用模拟退火算法寻找自由能密度函数极小值点的求解方案.该方案同时解决了两个难题：1）在一级相变区化学势平衡方程组可能遇到多个解而无法甄别其物理意义.通过模拟退火算法定位到自由能密度函数曲面的最低点，因而可从多个解中甄别出稳定的热力学平衡态.2）模拟退火算法用随机的"热涨落"消除初值敏感性，因而可采用同一套初值计算不同的温度密度点，为实现宽区域上大量温度密度点的连续快速计算奠定基础.作为该平衡态求解方案的应用，计算氦流体在"等离子相变"区的物态方程，揭示了丰富的"等离子相变"现象，并与第一性原理计算揭示的氢流体"液液相变"现象进行类比.

关键词: 模拟退火算法, 化学自由能模型, 等离子相变

Abstract: Application of simulated annealing method in chemical free energy model to search for chemical composition of equilibrium state is proposed. Due to the random "thermal" fluctuations introduced by simulated annealing method, the difficulty associated with sensitivity of result to initial values is removed. Moreover, in the regime of first order phase transition where stable state and meta-stable state coexist, the stable state can always be obtained. As an example, chemical free energy model improved by simulated annealing method is applied to the equation of state for fluid helium, which demonstrates the plasma phase transition induced by pressure ionization.

Key words: simulated annealing method, chemical free energy model, plasma phase transition

中图分类号:

李琼, 刘海风, 张弓木, 张其黎. 模拟退火算法在化学自由能模型中的应用[J]. 计算物理, 2019, 36(3): 259-264.

LI Qiong, LIU Haifeng, ZHANG Gongmu, ZHANG Qili. Application of Simulated Annealing Method in Chemical Free Energy Model[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2019, 36(3): 259-264.

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模拟退火算法在化学自由能模型中的应用

Application of Simulated Annealing Method in Chemical Free Energy Model

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