Recent studies indicate that accurate description of the reaction mechanisms in fast
pyrolysis of 1, 3, 5-trinitro-1, 3, 5-triazinane (RDX) is still of great challenge. In this work, the …

The combustion, detonation, and explosion chemistry of energetic materials is regulated by
the formation and decay of critical intermediates that are generated during the process. In …

The collision diameter σ for a large set of molecular species is related to the static electronic
polarizability αel. A remarkable correlation between these quantities conceptually similar to …

Recent studies have indicated that chemically termolecular reactions, mediated by
ephemeral collision complexes, have significant impact on the global kinetics of certain …

This study is aimed to determine collision integrals for atoms interacting according to the m-6-
8 and Hulburt–Hirschfelder potentials and analyze the differences between potentials. The …

In this study, we report a simplified yet accurate general AMOEBA polarizable force field for
combustion-interested molecular species, denoted as Combustion-AMOEBA or cAMOEBA …

Using quantum mechanics (QM) calculations, a detailed reaction mechanism for liquid-
phase decomposition of ammonia borane (AB) is developed. The primary objective of this …

The intermolecular potential plays crucial roles in real-fluid interactions away from the ideal-
gas equilibrium, such as supercritical fluid, high-enthalpy fluid, plasma interactions, etc. We …

The present study aims to advance the current understanding of the complex thermal
decomposition and combustion events of nitramine-based monopropellants and …

The transport properties of chemical species such as coefficients of diffusion, thermal
conductivity, and viscosity have been widely used in combustion modeling. Lennard-Jones …