Reaxff-lg
Webb19 mars 2014 · Electronic structure and reactive molecular dynamics (ReaxFF-lg) calculations enable to directly probe the condensed phase chemistry under extreme … Webb30 mars 2024 · The force field parameters are the ones contained in the 'standard' ffield.reax.lg file. The computed potential energy ... (DOI: 10.1063/1.1831277), which is a …
Reaxff-lg
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WebbBased on the ReaxFF-lg reaction force field, the thermodynamic and kinetic quantities of LLM-105 decomposition at different shock waves were analysed. The equation of state, … Webb1 mars 2024 · At present, ReaxFF/lg molecular dynamics has been widely used to study the reaction path of thermal decomposition of energetic materials and analyze the variation …
http://journal.bit.edu.cn/zr/cn/article/doi/10.15918/j.tbit1001-0645.2024.073 Webb27 aug. 2024 · In particular, we examined the phase transition between α-RDX and γ-RDX, finding that ReaxFF-lg leads to excellent agreement for both the pressure and volume of …
Webb13 okt. 2011 · The ReaxFF reactive force field is based on fitting such DFT calculations and suffers from the same problem. In the paper we extend ReaxFF by adding a London … WebbIn order to have a better understanding of the reaction on the interface of mixed explosives under the femtosecond laser, a simulation model of the RDX/HTPB mixed explosive was …
Webb16 sep. 2024 · A ReaxFF-lg reaction force field containing CHONAl parameters was used to perform the RMD of the NG and NG/Al systems. It has been proved that these …
WebbThe ReaxFF reactive force field is based on fitting such DFT calculations and suffers from the same problem. In the paper we extend ReaxFF by adding a London dispersion term … pip show latest versionhttp://journal.bit.edu.cn/zr/en/article/doi/10.15918/j.tbit1001-0645.2024.073 steris cv medicated hand soapWebbThe ReaxFF force field parameters have been fit to a large quantum mechanics (QM) training set containing over 700 structures and energetics related to bond dissociations, … pip show librariesWebb22 jan. 2024 · The development of general-purpose reactive force fields, most notably ReaxFF, since the early 2000s enabled an atomistic description of complex, emergent … steriseal medical probe 125mmWebbThe reax style was a Fortran library, linked to LAMMPS. The reax style has been removed from LAMMPS after the 12 December 2024 version. LAMMPS provides several different … pip show location 変更WebbIn this study, we performed extensive QM calculations to parameterize a new ReaxFF-lg force field for 3-Nitro-1,2,4-triazol-5-one (NTO). Then, we used the new ReaxFF-lg … steris directoryWebb1 mars 2024 · In this study, the mechanism of thermal decomposition of 1-methyl-2,4,5-trinitroimidazole (MTNI) at high temperature was analyzed using molecular dynamics of … pip show location