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physics.chem-ph2026
ReaxKit: A Modular Python Toolkit for Preparing, Parsing, and Analyzing ReaxFF Molecular Dynamics Simulations
Ali Mohammadi Dinani, Alireza Sepehrinezhad, Anirban Phukan +7
Empirical reactive force field (RFF) molecular dynamics enables atomistic simulation of bond breaking, bond formation, charge redistribution, and structural evolution in chemically…
physics.chem-ph2019
Atomistic scale analysis of the carbonization process for C/H/O/N-based polymers with the ReaxFF reactive force field
Malgorzata Kowalik, Chowdhury Ashraf, Behzad Damirchi +3
During the carbonization process of raw polymer precursors, graphitic structures can evolve. The presence of these graphitic structures affects mechanical properties of the carboni…