Work

Microscopic mechanisms of diffusion dynamics: A comparative efficiency study of event-chain Monte Carlo variants in dense hard disk systems

Year: 2024

Type: article

Abstract: In molecular simulations, efficient methods for investigating equilibration and slow relaxation in dense systems are crucial yet challenging. This study focuses on the diffusional characteristics of monodisperse hard disk systems at equilibrium, comparing novel methodologies of event-chain Monte Carlo variants, specifically the Newtonian event-chain and straight event-chain algorithms. We systematically analyze both event-based and CPU time-based efficiency in liquid and solid phases, aiming to elucidate the microscopic mechanisms underlying structural relaxation. Our results demonstrate how chain length or duration, system size, and phase state influence the efficiency of diffusion dynamics, including hopping motion. This work provides insights into optimizing simulation techniques for highly packed systems and has the potential to improve our understanding of diffusion dynamics even in complex many-body systems.

Source: The Journal of Chemical Physics

DOI: 10.1063/5.0226246

Authors: Daigo Mugita, Masaharu Isobe

Institution: Nagoya Institute of Technology

Language: English

Topic: Material Dynamics and Properties

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: green

Funder: Japan Society for the Promotion of Science

Awards: Local structure relaxation and non-equilibrium phase transition in dynamic facilitation of self-propelled complex molecular systems, The microscopic origin of slow dynamics and non-equilibrium phase transition in structural glass systems from the viewpoint of dynamic facilitation