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

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发表于 2025-3-21 18:45:32 | 显示全部楼层 |阅读模式
书目名称Computational Approaches for Chemistry Under Extreme Conditions
编辑Nir Goldman
视频videohttp://file.papertrans.cn/233/232099/232099.mp4
概述Compiles state-of-the-art computational approaches in a single source.Presents novel simulation methods over a broad range of application areas.Useful tool for experimentalists and theoreticians, acce
丛书名称Challenges and Advances in Computational Chemistry and Physics
图书封面Titlebook: Computational Approaches for Chemistry Under Extreme Conditions;  Nir Goldman Book 2019 Springer Nature Switzerland AG 2019 Chemical Reacti
描述.This book presents recently developed computational approaches for the study of reactive materials under extreme physical and thermodynamic conditions. 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 beyond. These methods are discussed in the context of a broad range of fields, including prebiotic chemistry in impacting comets, studies of planetary interiors, high pressure synthesis of new compounds, and detonations of energetic materials. The book presents a pedagogical approach for these state-of-the-art approaches, compiled into a single source for the first time. Ultimately, the volume aims to make valuable research tools accessible to experimentalists and theoreticians alike for any number of scientific efforts, spanning many different types of compounds and reactive conditions..
出版日期Book 2019
关键词Chemical Reactivity; Materials under Extreme Conditions; Chemistry at Extreme Conditions; Energetic Mat
版次1
doihttps://doi.org/10.1007/978-3-030-05600-1
isbn_ebook978-3-030-05600-1Series ISSN 2542-4491 Series E-ISSN 2542-4483
issn_series 2542-4491
copyrightSpringer Nature Switzerland AG 2019
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Computational Discovery of New High-Nitrogen Energetic Materials,ental conditions that are required for experimental synthesis of such high-N pentazolate energetic materials. To aid in experimental detection of newly synthesized compounds, XRD patterns and corresponding Raman spectra are calculated for several candidate structures. The ultimate success was achiev
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Force Matching Approaches to Extend Density Functional Theory to Large Time and Length Scales,h is easy to parametrize and yields a model that is orders of magnitude faster than DFT while largely retaining its accuracy. Overall, our methods have potential use for studying complex long time and length scale chemical reactivity at extreme conditions, where there is a significant need for compu
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Shock-Induced Chemistry: Molecular Dynamics and Coarse Grain Modeling, the experimental results. We also describe coarse-grained simulations to study the possibility and effectiveness of shock-induced, endothermic, volume-collapsing reactions; these simulations quantify how the various characteristics of the chemical reactions attenuate the propagating shockwave and p
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Data-Driven Methods for Building Reduced Kinetic Monte Carlo Models of Complex Chemistry from Molecy extrapolate the behavior of the chemical system by as much as an order of magnitude in time but can also be used to study the dynamics of entirely different chemical trajectories. We will also discuss a new and efficient data-driven algorithm for reducing our learned KMC models using L1-regulariza
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Computational Approaches for Chemistry Under Extreme Conditions
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