Of Hmx Based Polymer Bonded Explosive (pbx) Formulations Designed At The Molecular Level Research

A study on intermolecular interaction of energetic materials not only provides important information for design of mixed explosives, but also plays a promotive role in the development of energetic materials science. In this thesis, theoretical and computational chemical methods are used to study the intermolecular interactions in the high energy materials of nitramine compounds.Firstly, the molecular geometry, electronic structure, IR spectra and thermodynamic properties of octahydro4,3,5,7-tetranitro-l,3,5,7-tetrazocine (HMX) are obtained using density functional theory (DFT) method at B3LYP 76-3 1 1++ G * * lever.Secondly, the molecular mechanics (COMPASS and PCFF force fields) and semiempirical molecular orbital (PM3 and AMI) methods are applied to calculate the mixed system of HMX and a series of polymers. In addition to binding energies, parameters of structures and properties of supermolecules (HMX/polymers) are obtained using full geometry optimization on the basis of atomic cluster matching size model. It is found that there are good linear relationships between binding energies via different MM force fields, MO methods, and between MM force fields and MO methods by linear regression analysis. The theoretical criterion of using the relative values of binding energies to select polymer binding agent breaks a new path for the formulation design of polymer-bonded explosive (PBX) .