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Computational Approaches for Chemistry Under Extreme Conditions

  • Nir Goldman

Part of the Challenges and Advances in Computational Chemistry and Physics book series (COCH, volume 28)

Table of contents

  1. Front Matter
    Pages i-viii
  2. Thomas R. Mattsson, Kyle R. Cochrane, J. Matthew D. Lane, Seth Root
    Pages 1-23
  3. Brad A. Steele, Ivan I. Oleynik
    Pages 25-52
  4. Rebecca K. Lindsey, Matthew P. Kroonblawd, Laurence E. Fried, Nir Goldman
    Pages 71-93
  5. Giuseppe Cassone, Fabio Pietrucci, Franz Saija, A. Marco Saitta
    Pages 95-126
  6. Md Mahbubul Islam, Mathew Cherukara, Edwin Antillon, Alejandro Strachan
    Pages 187-208
  7. Brian C. Barnes, John K. Brennan, Edward F. C. Byrd, Sergei Izvekov, James P. Larentzos, Betsy M. Rice
    Pages 229-282
  8. Back Matter
    Pages 283-293

About this book

Introduction

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.

Keywords

Chemical Reactivity Materials under Extreme Conditions Chemistry at Extreme Conditions Energetic Materials Shock-Induced Chemistry Molecular Dynamics Coarse Graining Methods Density Functional Theory Reactive Force Field Atomistic Simulations

Editors and affiliations

  • Nir Goldman
    • 1
  1. 1.Materials Science DivisionLawrence Livermore National Laboratory Materials Science DivisionLivermoreUSA

Bibliographic information

  • DOI https://doi.org/10.1007/978-3-030-05600-1
  • Copyright Information Springer Nature Switzerland AG 2019
  • Publisher Name Springer, Cham
  • eBook Packages Chemistry and Materials Science
  • Print ISBN 978-3-030-05599-8
  • Online ISBN 978-3-030-05600-1
  • Series Print ISSN 2542-4491
  • Series Online ISSN 2542-4483
  • Buy this book on publisher's site