非平衡稳态自由能估算的变分时间反演

IF 2.4 3区 物理与天体物理 Q1 Mathematics
Jorge L. Rosa-Raíces, David T. Limmer
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引用次数: 0

摘要

研究处于非平衡稳态的系统结构需要一些工具,这些工具可以量化持续电流作用下的种群迁移和平衡自由能景观的相关变形。在随机热力学的框架内,我们建立了川崎-克罗克斯(Kawasaki-Crooks)等式的一个变体,它将过阻尼朗文系统中的非平衡自由能修正与沿时间逆转弛豫轨迹的热耗散统计数据联系起来,这些轨迹可通过分子模拟进行计算。利用随机控制理论,我们得出了评估川崎-克罗克斯等式的一般变分法,并用它来估算驱动物质和活动物质特定模型中阶参数的分布函数,与简单的扰动方法相比,精度有了大幅提高。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Variational time reversal for free-energy estimation in nonequilibrium steady states

Variational time reversal for free-energy estimation in nonequilibrium steady states
Studying the structure of systems in nonequilibrium steady states necessitates tools that quantify population shifts and associated deformations of equilibrium free-energy landscapes under persistent currents. Within the framework of stochastic thermodynamics, we establish a variant of the Kawasaki–Crooks equality that relates nonequilibrium free-energy corrections in overdamped Langevin systems to heat dissipation statistics along time-reversed relaxation trajectories computable with molecular simulation. Using stochastic control theory, we arrive at a general variational approach to evaluate the Kawasaki–Crooks equality and use it to estimate distribution functions of order parameters in specific models of driven and active matter, attaining substantial improvement in accuracy over simple perturbative methods.
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来源期刊
Physical review. E
Physical review. E 物理-物理:流体与等离子体
CiteScore
4.60
自引率
16.70%
发文量
0
审稿时长
3.3 months
期刊介绍: Physical Review E (PRE), broad and interdisciplinary in scope, focuses on collective phenomena of many-body systems, with statistical physics and nonlinear dynamics as the central themes of the journal. Physical Review E publishes recent developments in biological and soft matter physics including granular materials, colloids, complex fluids, liquid crystals, and polymers. The journal covers fluid dynamics and plasma physics and includes sections on computational and interdisciplinary physics, for example, complex networks.
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