ArticleJournal of molecular modeling2023
Investigation of the decomposition mechanism of MTNP melt-cast explosive at different temperatures and pressures through ReaxFF/lg molecular dynamics simulations.
Article in Journal of molecular modeling, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
1 citing paper in PubMed.
- Investigation of dislocation and twinning behavior in HMX under high-velocity impact employing molecular dynamics simulations.Journal of molecular modeling · 2024Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
contextThermal decomposition of 1-methyl-3,4,5-trinitropyrazole (MTNP), a melt-cast explosive, was investigated at different temperatures (2500, 2750, 3000, 3250, and 3500 K) and pressures (3000 K/0.5 GPa, 3000 K/1 GPa) using the ReaxFF/lg force field. The study aimed to analyze the changes in reactant quantities, initial reaction pathways, and final product yields. The results demonstrated that complete decomposition of MTNP molecules occurred within a timeframe of 200 ps, with shorter decomposition times observed as the temperature increased. The high-temperature thermal decomposition of MTNP was found to follow two primary reaction pathways. Reaction 1 involved denitration, while reaction 2 proceeded with nitro group isomerization. DFT calculations indicated that nitro group isomerization was the most favorable reaction. During the initial stages, higher quantities of NO
methodsA 3 × 5 × 5 supercell model of MTNP was constructed in Materials Studio, consisting of 75 unit cells and 300 MTNP molecules. The model was then subjected to a 20 ps geometric optimization using the Polak-Ribiere version of the conjugate gradient (CG) algorithm in the large-scale atomic/molecular massively parallel simulator (LAMMPS) under the isothermal-isobaric (NPT) ensemble at 1 atm pressure and 300 K temperature. Following the optimization, molecular dynamics simulations were performed on the model at five temperatures (2500, 2750, 3000, 3200, and 3500 K) under 1 atm using the NPT ensemble for a total duration of 1 ns. During the simulations, atomic trajectories, as well as information on atomic and molecular species, were output every 500 steps. Subsequently, a custom script was utilized to analyze the thermal decomposition pathways and products. A time step of 0.1 fs was employed for the calculations, and periodic boundary conditions were applied to eliminate boundary effects.
Indexed as
Identifiers
37910219What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.