A Hybrid Monte Carlo study of argon solidification

• DOI: 10.1515/znb-2023-0107
• Publication Date: 2024-04-05T18:25:30Z
• Authors: Vahideh Alizadeh; Marco Garofalo; Carsten Urbach; Barbara Kirchner
• Keywords: 0103 physical sciences; 01 natural sciences

Abstract A GPU-based implementation of the Hybrid Monte Carlo (HMC) algorithm is presented to explore its utility in chemistry solidification at example liquid solid argon. We validate our by comparing structural characteristics argon fluid-like phases from HMC and MD simulations. Examining solidification, both show similar trends. Despite observable differences, simulations agree within errors during phase transition. Introducing voids decreases temperature, aiding formation a well-structured solids. Further, findings highlight importance larger system sizes simulating processes. Simulations with temperature dependent potential ambiguous results for which may be attributed small sizes. Future work aims expand capabilities complex chemical phenomena transitions.