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.
Dedicated to Professor Thomas Bredow of the University of Bonn on the occasion of his 60th birthday.
Acknowledgments
BK likes to acknowledge the fruitful and helpful relationship to her dear colleague Thomas Bredow.
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Research ethics: All research ethical standards have been met in this publication.
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Author contributions: Vahideh Alizadeh: Conceptualization (equal); Methodology (equal); Software (equal); Visualization (equal); Writing - original draft (equal); Writing - review & editing (equal). Marco Garofalo: Methodology (equal); Software (equal); Visualization (equal); Writing - original draft (equal); Writing - review & editing (equal). Carsten Urbach: Conceptualization (equal); Supervision (equal); Writing - review & editing (equal). Barbara Kirchner: Conceptualization (equal); Supervision (equal); Writing - review & editing (equal).
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Competing interests: The authors have no conflict of interest to disclose.
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Research funding: This work is supported by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) and the NSFC through the funds provided to the Sino-German Collaborative Research Center CRC 110 “Symmetries and the Emergence of the Structure in QCD” (DFG Project-ID 196253076 -TRR 110, NSFC Grant No. 12070131001). This work is part of the preparation for the newly funded CRC 1639 NuMeriQS.
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Data availability: Code to reproduce this study are publicly available in Github (https://github.com/urbach/chemHMC). Source data are provided with this paper.
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