Simulation data for "Assessment of Reactive Force Fields for the Failure of Hydrocarbon Chains: Insights from Molecular Dynamics and Density Functional Theory"
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The upload contains sample input and output files from molecular dynamics simulations of a single linear polyethylene chain (C_202H_406) undergoing elongation and scission. The simulations were conducted using the LAMMPS code with four reactive force fields (AIREBO, MEAM, ReaxFF and ci-ReaxFF).
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Zenodo创建时间：
2025-11-19
