Reactive simulation of the chemistry behind the condensed-phase ignition of RDX from hot spots

Molecular dynamics simulation of combustion front propagation in a PETN single crystal

(2014) O. V. Sergeev et al.   COMBUSTION EXPLOSION AND SHOCK WAVES

Development of a ReaxFF Reactive Force Field for Ammonium Nitrate and Application to Shock Compression and Thermal Decomposition

(2014) Tzu-Ray Shan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Coupled Thermal and Electromagnetic Induced Decomposition in the Molecular Explosive αHMX; A Reactive Molecular Dynamics Study

(2014) Mitchell A. Wood et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Large-Scale Reactive Molecular Dynamics Simulation and Kinetic Modeling of High-Temperature Pyrolysis of the Gloeocapsomorphaprisca Microfossils

(2014) Chenyu Zou et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Coarse-Grain Model Simulations of Nonequilibrium Dynamics in Heterogeneous Materials

(2014) John K. Brennan et al.   Journal of Physical Chemistry Letters

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

(2014) David Furman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Shock initiated thermal and chemical responses of HMX crystal from ReaxFF molecular dynamics simulation

(2014) Tingting Zhou et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Highly Shocked Polymer Bonded Explosives at a Nonplanar Interface: Hot-Spot Formation Leading to Detonation

(2013) Qi An et al.   Journal of Physical Chemistry C

Connectivity-Based Parallel Replica Dynamics for Chemically Reactive Systems: From Femtoseconds to Microseconds

(2013) Kaushik L. Joshi et al.   Journal of Physical Chemistry Letters

ReaxFF-lg: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials

(2011) Lianchi Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Thermal Decomposition of Condensed-Phase Nitromethane from Molecular Dynamics from ReaxFF Reactive Dynamics

(2011) Si-ping Han et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques

(2011) H.M. Aktulga et al.   PARALLEL COMPUTING

Elucidation of the dynamics for hot-spot initiation at nonuniform interfaces of highly shocked materials

(2011) Qi An et al.   PHYSICAL REVIEW B

Phase Diagram of Hexahydro-1,3,5-trinitro-1,3,5-triazine Crystals at High Pressures and Temperatures

(2010) Zbigniew A. Dreger et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nitrogen-Rich Heterocycles as Reactivity Retardants in Shocked Insensitive Explosives

(2009) M. Riad Manaa et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A