IN AN ENERGETIC MATERIAL

WE PROPOSE A DETAILED STUDY OF THE DYNAMICS OF A DETONATION WAVE IN A MODEL OF A DENSE ENERGETIC MATERIAL BY THE METHOD OF MOLECULAR DYNAMICS. OUR PURPOSE IS TO INVESTIGATE THE ROLE OF "HOT SPOTS" IN THE INITIATION OF CHEMICAL REACTIONS AND THE ACCOMPANYING ENERGY TRANSPORT AND ENERGY SHARING PROCESSES IN THE DETONATION WAVE ON A MOLECULAR SCALE. THESE PROBLEMS ARE IMPORTANT TO OUR BASIC UNDERSTANDING OF THE PARAMETERS CONTROLLING THE RATE OF CHEMICAL ENERGY RELEASE AND CONVERSION AND HENCE OF THE EFFECTIVE USE AND SAFE HANDLING OF CHEMICAL EXPLOSIVES. IN PHASE I OF THIS PROPOSAL, OUR OBJECTIVES ARE (1) TO INVESTIGATE THE FEASIBILITY OF USING A MODERN MICROCOMPUTER (E.G., IBM-AT + DSI-32 COPROCESSOR BOARD) FOR DOING LARGE SCALE MOLECULAR DYNAMICS CALCULATIONS AND (2) TO STUDY THE INITIATION OF DETONATION IN A TWO-DIMENSIONAL ENERGETIC CRYSTAL CONTAINING VACANCIES AND MASS DEFECTS AS A SAMPLE OF COMPUTER SIMULATION OF THE DETONATION PROBLEM FROM A MICROSCOPIC VIEWPOINT. SUCCESS IN THESE OBJECTIVES WILL ENABLE US TO PROGRESS TO OTHER PROBLEMS, INCLUDING A SYSTEMATIC COMPARISON OF MOLECULAR DYNAMIC RESULTS WITH HYDRODYNAMIC RESULTS, A MORE REALISTIC CHEMICAL MODEL OF AN ENERGETIC CRYSTAL, AND IN INVESTIGATION OF ENERGY TRANSPORT AND ENERGY RELAXATION IN DENSE MOLECULAR SYSTEMS.