Computational Approaches for Chemistry Under Extreme Conditions

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.

• Simulations of Hydrocarbon Polymers Related to Compression Experiments on Sandia’s Z Machine.- Computational Discovery of New High Nitrogen Energetic Materials.- Accelerated Molecular Dynamics Simulations of Shock-induced Chemistry: Application to Liquid Benzene.- Force Matching Approaches to Extend Density Functional Theory to Large Time and Length Scales.- Free energy calculations of electric field induced chemistry.- Force Field Development and Nanoreactor Chemistry.- Application of ReaxFF Reactive Molecular Dynamics and Continuum Methods in High Temperature/Pressure Pyrolysis of Fuel Mixtures.- Shock-induced chemistry: molecular dynamics and coarse grain modeling.- Data-Driven Methods for Building Reduced Kinetic Monte Carlo Models of Complex Chemistry from Molecular Dynamics Simulations.- Toward a predictive hierarchical multiscale modelling approach for energetic materials.