Energetic Materials Combustion：含能材料的燃烧.pptVIP

Acknowledgements Donald L. Thompson, Oklahoma State University Samuel F. Trevino, ARL William Mattson, U. Illinois Urbana Champaign and ARL Dan C. Sorescu, National Energy Technology Laboratory John Grosh and Jen Hare, formerly of ARL Herman Ammon, University of Maryland OBJECTIVE Use standard theoretical chemical approaches to Screen proposed materials—eliminate poor candidates before expending resources on synthesis, formulation and tests Identify and understand the individual fundamental chemical and physical steps that control the conversion of the material to final products METHODS Quantum Mechanics – First principles Solution of HY=EY for collection of atoms - characterizes system Provides information for parameterization of classical models Molecular Dynamics – A classical simulation method Integration in time of F=ma for every atom – requires model Provides molecular-level details of chemical and physical processes through computer simulation of dynamic events How a material responds to set of initial conditions at the atomic level. What mechanisms control the response—will provide guidance on how to manipulate system such that desired response obtained. Molecular Packing – A classical simulation method for “ab initio” crystal prediction Evaluates lattice energy of molecule in a variety of possible crystalline environments – requires model Ranks possible crystal structures (usually in order of increasing energy) Provides density and details of structure of crystal (size, shape and position of atoms in it) Correlations of Quantum mechanical predictions with bulk properties Impact machine Evaluating the Model: Predicting Crystal Structures using molecular packing Potential Energy Functions for classical molecular simulation of energetic molecular crystals MOLPAK (MOLecular PAcKing)J. R. Holden, Z. Du and H. L. Ammon, J. Comp. Chem. 14, 422 (1993) How good is the force field? What now? MOLECULAR DYNAMICS SIMULATION OF DETONATION MOLECULAR SIMULATI