Can I read Mirrored continuum and molecular scale simulations of deflagration in a nano-slab of HMX on EtoBox?

Mirrored continuum and molecular scale simulations of deflagration in a nano-slab of HMX by Kibaek Lee; Kaushik Joshi; Santanu Chaudhuri; D. Scott Stewart is a Engineering article available to read on EtoBox.

What is Mirrored continuum and molecular scale simulations of deflagration in a nano-slab of HMX about?

We have developed a continuum modeling approach, grounded in classical physical chemistry, based on the following assumptions: (1) that the states in the material can be represented by local stationary averages of the pressure (stress), temperature, and mass fractions computed from atomistic simulation, (2) and that the mixture has well-defined molecular components, each with a complete equation of state. The continuum model, "Gibbs formulation", applies to near-atomic length and time scales, which we identify as the scales where the high frequency, high energy phonons equilibrate in molecular mixtures, (about six atomic radii and six to ten vibrational periods). Phase changes and chemical changes due to reaction are not in (asymptotically, long-time) equilibrium, and changes are assumed to occur on much longer time scales than those required for stress and temperature equilibration. Recently in the Journal of Chemical Physics, J. Chem. Phys. 144, 184111 (2016), we carried out both atomistic molecular dynamics (MD) simulations and "mirrored" continuum simulations to model, thermal ignition of a nano-sized cube of explosive RDX. The NVE ensemble simulations of a constant volume expl

Who reads Mirrored continuum and molecular scale simulations of deflagration in a nano-slab of HMX?

Author

Kibaek Lee; Kaushik Joshi; Santanu Chaudhuri; D. Scott Stewart

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0010-2180)

Published

2020

Language

EN

Field

Engineering (Physical Sciences)