Barrier-crossing transition-path times for non-Markovian systems.

IF 3.1 2区化学 Q3 CHEMISTRY, PHYSICAL

Journal of Chemical Physics Pub Date : 2024-09-21 DOI:10.1063/5.0225742

L Lavacchi, R R Netz

引用次数: 0

Abstract

By simulation and asymptotic theory, we investigate the transition-path time of a one-dimensional finite-mass reaction coordinate crossing a double-well potential in the presence of non-Markovian friction. First, we consider single-exponential memory kernels and demonstrate that memory accelerates transition paths compared to the Markovian case, especially in the low-mass/high-friction limit. Then, we generalize to multi-exponential kernels and construct an asymptotic formula for the transition-path time that compares well with simulation data.

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非马尔可夫系统的越障过渡路径时间

通过模拟和渐近理论，我们研究了存在非马尔可夫摩擦的情况下，一维有限质量反应坐标穿过双井势能的过渡路径时间。首先，我们考虑了单指数记忆核，并证明与马尔可夫情况相比，记忆加速了过渡路径，尤其是在低质量/高摩擦极限下。然后，我们将其推广到多指数核，并构建了过渡路径时间的渐近公式，该公式与模拟数据比较吻合。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Chemical Physics 物理-物理：原子、分子和化学物理

CiteScore

7.40

自引率

15.90%

发文量

1615

审稿时长

2 months

期刊介绍： The Journal of Chemical Physics publishes quantitative and rigorous science of long-lasting value in methods and applications of chemical physics. The Journal also publishes brief Communications of significant new findings, Perspectives on the latest advances in the field, and Special Topic issues. The Journal focuses on innovative research in experimental and theoretical areas of chemical physics, including spectroscopy, dynamics, kinetics, statistical mechanics, and quantum mechanics. In addition, topical areas such as polymers, soft matter, materials, surfaces/interfaces, and systems of biological relevance are of increasing importance. Topical coverage includes: Theoretical Methods and Algorithms Advanced Experimental Techniques Atoms, Molecules, and Clusters Liquids, Glasses, and Crystals Surfaces, Interfaces, and Materials Polymers and Soft Matter Biological Molecules and Networks.