Characteristics of energy exchange between inter- and intramolecular degrees of freedom in crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) with implications for coarse-grained simulations of shock waves in polyatomic molecular crystals

Strategies for non-uniform sampling of molecular dynamics phase space trajectories of relaxation phenomena

(2015) Matthew P. Kroonblawd et al.   COMPUTER PHYSICS COMMUNICATIONS

Anisotropy in surface-initiated melting of the triclinic molecular crystal 1,3,5-triamino-2,4,6-trinitrobenzene: A molecular dynamics study

(2015) N. Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

Generalized stacking fault energies in the basal plane of triclinic molecular crystal 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)

(2015) Nithin Mathew et al.   PHILOSOPHICAL MAGAZINE

Predicted Anisotropic Thermal Conductivity for Crystalline 1,3,5-Triamino-2,4,6-trinitobenzene (TATB): Temperature and Pressure Dependence and Sensitivity to Intramolecular Force Field Terms

(2015) Matthew P. Kroonblawd et al.   PROPELLANTS EXPLOSIVES PYROTECHNICS

Conservative and dissipative force field for simulation of coarse-grained alkane molecules: A bottom-up approach

(2014) Sébastien Trément et al.   JOURNAL OF CHEMICAL PHYSICS

Mesodynamics with implicit degrees of freedom

(2014) Keng-Hua Lin et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular dynamics simulations of shock waves in hydroxyl-terminated polybutadiene melts: Mechanical and structural responses

(2014) Markus G. Fröhlich et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical determination of anisotropic thermal conductivity for initially defect-free and defective TATB single crystals

(2014) Matthew P. Kroonblawd et al.   JOURNAL OF CHEMICAL PHYSICS

Post-shock relaxation in crystalline nitromethane

(2013) Luis A. Rivera-Rivera et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical determination of anisotropic thermal conductivity for crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)

(2013) Matthew P. Kroonblawd et al.   JOURNAL OF CHEMICAL PHYSICS

Mesoscopic simulations of shock-to-detonation transition in reactive liquid high explosive

(2011) J. B. Maillet et al.   EPL

Non-equilibrium molecular dynamics simulation study of heat transport in hexahydro-1,3,5-trinitro-s-triazine (RDX)

(2011) Sergei Izvekov et al.   INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER

Particle-based multiscale coarse graining with density-dependent potentials: Application to molecular crystals (hexahydro-1,3,5-trinitro-s-triazine)

(2011) Sergei Izvekov et al.   JOURNAL OF CHEMICAL PHYSICS

Microscopic Calculations of Hugoniot Curves of Neat Triaminotrinitrobenzene (TATB) and of Its Detonation Products

(2011) Emeric Bourasseau et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Two-Zone Elastic-Plastic Single Shock Waves in Solids

(2011) Vasily V. Zhakhovsky et al.   PHYSICAL REVIEW LETTERS

Shock-induced melting of (100)-oriented nitromethane: Energy partitioning and vibrational mode heating

(2009) Richard Dawes et al.   JOURNAL OF CHEMICAL PHYSICS

A molecular dynamics simulation study of crystalline 1,3,5-triamino-2,4,6-trinitrobenzene as a function of pressure and temperature

(2009) Dmitry Bedrov et al.   JOURNAL OF CHEMICAL PHYSICS

Effective control of the transport coefficients of a coarse-grained liquid and polymer models using the dissipative particle dynamics and Lowe–Andersen equations of motion

(2009) Hu-Jun Qian et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Monte Carlo simulations of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB): Pressure and temperature effects for the solid phase and vapor-liquid phase equilibria

(2008) Neeraj Rai et al.   JOURNAL OF CHEMICAL PHYSICS

Coarse grain modeling of spall failure in molecular crystals: role of intra-molecular degrees of freedom

(2008) Karen Lynch et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING