4.6 Article

Decomposition mechanism of 1,3,5-trinitro-2,4,6-trinitroaminobenzene under thermal and shock stimuli using ReaxFF molecular dynamics simulations

Related references

Note: Only part of the references are listed.
Article Chemistry, Medicinal

Efficient Reaction Space Exploration with ChemTraYzer-TAD

Lukas Krep et al.

Summary: Developing a reaction model can be time-consuming, so automated procedures for reaction space exploration are desired. We present ChemTraYzer-TAD, a new reactive molecular dynamics acceleration technique that efficiently explores reaction space. Our method finds over 100 different parallel reactions and identifies a new reaction pathway.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2022)

Article Computer Science, Interdisciplinary Applications

LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

Aidan P. Thompson et al.

Summary: LAMMPS, a classical molecular dynamics simulator released as an open source code in 2004, has gained popularity for its wide variety of particle interaction models, platform compatibility, and user control over simulation details. With contributions from numerous developers, it has grown from 50,000 lines of code to a million today, showcasing new capabilities like dynamic load balancing and quantum-accuracy machine learning interatomic potentials.

COMPUTER PHYSICS COMMUNICATIONS (2022)

Article Multidisciplinary Sciences

Full-nitro-nitroamino cooperative action: Climbing the energy peak of benzenes with enhanced chemical stability

Qi Sun et al.

Summary: This article introduces a new organic explosive, 1,3,5-trinitro-2,4,6-trinitroaminobenzene (TNTNB), which has high energy and excellent chemical stability. It also shows enhanced stability in water, acids, and bases, making it a promising candidate for organic explosives.

SCIENCE ADVANCES (2022)

Article Chemistry, Multidisciplinary

The initial reaction mechanism and thermal sensitivity of a fluoropolymer-containing energetic molecular system: the coupling effect of interfacial interactions and free radical reactions†

Wen Qian

Summary: The study found that polymers have a significant impact on the reactions and thermal sensitivity of composite materials, with different reactions and interactions along different crystal directions, and F-containing free radical reactions also affecting the performance of the composite.

CRYSTENGCOMM (2021)

Article Chemistry, Physical

Sensitivity of the Shock Initiation Threshold of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) to Nuclear Quantum Effects

Brenden W. Hamilton et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2019)

Article Nanoscience & Nanotechnology

ReaxFF molecular dynamics simulations of shock induced reaction initiation in TNT

Hai Liu et al.

AIP ADVANCES (2019)

Article Chemistry, Physical

Molecular dynamics simulation of primary detonation process of TATB crystal under shock loading

Hongjian Li et al.

MOLECULAR SIMULATION (2018)

Article Chemistry, Physical

Thermodynamic Simulation of the RDX-Aluminum Interface Using ReaxFF Molecular Dynamics

Ning Wang et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2017)

Review Chemistry, Physical

The ReaxFF reactive force-field: development, applications and future directions

Thomas P. Senftle et al.

NPJ COMPUTATIONAL MATERIALS (2016)

Article Chemistry, Multidisciplinary

Decomposition of Condensed Phase Energetic Materials: Interplay between Uni- and Bimolecular Mechanisms

David Furman et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)

Article Chemistry, Multidisciplinary

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)

Article Chemistry, Physical

Simulations of Shocked Methane Including Self-Consistent Semiclassical Quantum Nuclear Effects

Tingting Qi et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2012)

Article Chemistry, Physical

Molecular dynamics simulations of shock waves in oriented nitromethane single crystals

Lan He et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Density-Dependent Liquid Nitromethane Decomposition: Molecular Dynamics Simulations Based on ReaxFF

Naomi Rom et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

Article Chemistry, Applied

Modeling High Rate Impact Sensitivity of Perfect RDX and HMX Crystals by ReaxFF Reactive Dynamics

Luzheng Zhang et al.

JOURNAL OF ENERGETIC MATERIALS (2010)

Article Chemistry, Physical

Reactive Molecular Dynamics Simulations of Shock Through a Single Crystal of Pentaerythritol Tetranitrate

Joanne Budzien et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2009)

Article Physics, Multidisciplinary

Shock waves in high-energy materials: The initial chemical events in nitramine RDX

A Strachan et al.

PHYSICAL REVIEW LETTERS (2003)

Article Chemistry, Physical

ReaxFF: A reactive force field for hydrocarbons

ACT van Duin et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2001)