Titlebook: Computational Approaches for Chemistry Under Extreme Conditions; Nir Goldman Book 2019 Springer Nature Switzerland AG 2019 Chemical Reacti

Fatten

Shock-Induced Chemistry: Molecular Dynamics and Coarse Grain Modeling, focuses on recent methods to study shock-induced chemistry using all-atom reactive MD and coarse-grained simulations and their application. We describe insight on the formation of hot spots formed following the shock-induced collapse of pores and their transition to a deflagration wave in high ener

細絲

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Toward a Predictive Hierarchical Multiscale Modeling Approach for Energetic Materials,mework. As a demonstration, a quantum-derived, particle-based coarse-grain model of an energetic material is used to provide part of the constitutive response in a finite element multiphysics simulation. Bottom-up coarse-grain models of hexahydro-1,3,5-trinitro-.-triazine (RDX) and the methods used

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Book 2019s. It delves into cutting edge developments in simulation methods for reactive materials, including quantum calculations spanning nanometer length scales and picosecond timescales, to reactive force fields, coarse-grained approaches, and machine learning methods spanning microns and nanoseconds and