© 2019

Computational Approaches for Chemistry Under Extreme Conditions

  • Nir Goldman
  • 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, accessible for novices and experts


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


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.


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

About the editors

Dr. Nir Goldman is a scientist based in the Materials Science Division, Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, USA. His current research interests involve the development of novel approaches to quantum and classical molecular dynamics simulations of chemical reactivity within condensed matter. This includes corrosion processes, soft matter degradation phenomena, the modeling of laser-driven dynamic compression experiments, and astrobiological synthesis of life-building compounds under extreme thermodynamic conditions.

Bibliographic information

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