Exploring the Premelting Transition through Molecular Simulations Powered by Neural Network Potentials
Abstract
:1. Introduction
2. Methods
2.1. Neural Network Potential
2.2. Simulation Settings
2.3. Local Structural Order Parameter
2.4. Density Profile across the Interface
2.5. Propensity
3. Results
3.1. Equilibration
3.2. Premelting Transition
3.3. Dynamic Heterogeneity
4. Discussion
Author Contributions
Funding
Data Availability Statement
Conflicts of Interest
References
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Zeng, L.; Gao, A. Exploring the Premelting Transition through Molecular Simulations Powered by Neural Network Potentials. Crystals 2024, 14, 737. https://doi.org/10.3390/cryst14080737
Zeng L, Gao A. Exploring the Premelting Transition through Molecular Simulations Powered by Neural Network Potentials. Crystals. 2024; 14(8):737. https://doi.org/10.3390/cryst14080737
Chicago/Turabian StyleZeng, Limin, and Ang Gao. 2024. "Exploring the Premelting Transition through Molecular Simulations Powered by Neural Network Potentials" Crystals 14, no. 8: 737. https://doi.org/10.3390/cryst14080737