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