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physics.comp-ph2022
Simulation of Noncircular Rigid Bodies: Machine Learning Based Overlap Calculation Technique with System Size Independent Computational Cost
Saientan Bag
Standard molecular dynamics (MD) and Monte Carlo (MC) simulation deals with spherical particles. Extending these standard simulation methodologies to the non-spherical cases is non…
physics.chem-ph2022
Machine-Learning-Assisted Investigation of the Diffusion of Hydrogen in Brine by Performing Molecular Dynamics Simulation
Sree Harsha Bhimineni, Tianhang Zhou, Saeed Mahmoodpour +5
Deep saline aquifers are one of the best options for large-scale and long-term hydrogen storage. Predicting the diffusion coefficient of hydrogen molecules at the conditions of sal…