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90 积分 2026-04-10 加入
Comparison of ReaxFF, DFTB, and DFT for phenolic pyrolysis. 1. Molecular dynamics simulations
1个月前
已完结
Investigation of the decomposition mechanism of MTNP melt-cast explosive at different temperatures and pressures through ReaxFF/lg molecular dynamics simulations
2个月前
已完结
Reactive molecular dynamics simulation of coal pyrolysis under continuous linear heating conditions
2个月前
已关闭
ReaxFF reactive force field for molecular dynamics simulations of epoxy resin thermal decomposition with model compound
3个月前
已完结
Thermal Decomposition Mechanism of Nitroglycerin by ReaxFF Reactive Molecular Dynamics Simulations
3个月前
已完结
Atomic-scale insight into thermal decomposition behavior of polypropylene: A ReaxFF method
3个月前
已完结
Atomic-scale insight into the pyrolysis of polycarbonate by ReaxFF-based reactive molecular dynamics simulation
4个月前
已完结
Intermolecular interaction mechanisms between dinitrophenol and water: a molecular dynamics and DFT study
4个月前
已完结
Adsorption mechanism of phenol, p-chlorophenol, and p-nitrophenol on magnetite surface: A molecular dynamics study
4个月前
已完结
Thermal runaway mechanisms and kinetics of benzene nitrification system based on microcalorimetry experiments and ReaxFF molecular dynamics simulation
4个月前
已完结
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