Computational Approaches for Chemistry Under Extreme Conditions

Description

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. Front Matter ....Pages i-viii Simulations of Hydrocarbon Polymers Related to Compression Experiments on Sandia’s Z Machine (Thomas R. Mattsson, Kyle R. Cochrane, J. Matthew D. Lane, Seth Root)....Pages 1-23 Computational Discovery of New High-Nitrogen Energetic Materials (Brad A. Steele, Ivan I. Oleynik)....Pages 25-52 Accelerated Molecular Dynamics Simulations of Shock-Induced Chemistry: Application to Liquid Benzene (E. Martínez, E. M. Kober, M. J. Cawkwell)....Pages 53-70 Force Matching Approaches to Extend Density Functional Theory to Large Time and Length Scales (Rebecca K. Lindsey, Matthew P. Kroonblawd, Laurence E. Fried, Nir Goldman)....Pages 71-93 Free Energy Calculations of Electric Field-Induced Chemistry (Giuseppe Cassone, Fabio Pietrucci, Franz Saija, A. Marco Saitta)....Pages 95-126 Force Field Development and Nanoreactor Chemistry (Lee-Ping Wang)....Pages 127-159 Application of ReaxFF-Reactive Molecular Dynamics and Continuum Methods in High-Temperature/Pressure Pyrolysis of Fuel Mixtures (Chowdhury Ashraf, Sharmin Shabnam, Yuan Xuan, Adri C. T. van Duin)....Pages 161-185 Shock-Induced Chemistry: Molecular Dynamics and Coarse Grain Modeling (Md Mahbubul Islam, Mathew Cherukara, Edwin Antillon, Alejandro Strachan)....Pages 187-208 Data-Driven Methods for Building Reduced Kinetic Monte Carlo Models of Complex Chemistry from Molecular Dynamics Simulations (Qian Yang, Carlos A. Sing-Long, Enze Chen, Evan J. Reed)....Pages 209-227 Toward a Predictive Hierarchical Multiscale Modeling Approach for Energetic Materials (Brian C. Barnes, John K. Brennan, Edward F. C. Byrd, Sergei Izvekov, James P. Larentzos, Betsy M. Rice)....Pages 229-282 Back Matter ....Pages 283-293