Computational Approaches for Chemistry Under Extreme Conditions

1. Front Matter

   Pages i-viii

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2. 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

3. Computational Discovery of New High-Nitrogen Energetic Materials

   • Brad A. Steele, Ivan I. Oleynik

   Pages 25-52

4. Accelerated Molecular Dynamics Simulations of Shock-Induced Chemistry: Application to Liquid Benzene

   • E. Martínez, E. M. Kober, M. J. Cawkwell

   Pages 53-70

5. 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

6. Free Energy Calculations of Electric Field-Induced Chemistry

   • Giuseppe Cassone, Fabio Pietrucci, Franz Saija, A. Marco Saitta

   Pages 95-126

7. Force Field Development and Nanoreactor Chemistry

   • Lee-Ping Wang

   Pages 127-159

8. 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

9. Shock-Induced Chemistry: Molecular Dynamics and Coarse Grain Modeling

   • Md Mahbubul Islam, Mathew Cherukara, Edwin Antillon, Alejandro Strachan

   Pages 187-208

10. 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

11. 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

12. Back Matter

    Pages 283-293

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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

• Materials Science Division, Lawrence Livermore National Laboratory Materials Science Division, Livermore, USA

  Nir Goldman

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.

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