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

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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

细丝

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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

枕垫

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