Nitroglycerine, Structure And Properties Of Quantum Chemistry, Molecular Dynamics And Molecular Mechanics Study

In this thesis, a relatively systematic theoretical investigation has been peformed using quantum mechanics(QM), molecular mechanics(MM) and molecular dynamics(MD) methods to study the structure and properties of nitroglycerin(NG).Firstly, the molecular geometries and conformations are calculated using the density functional theory(DFT) at the B3LP/6-31G* level, and fully optimized 16 conformations have been obtained. The standard thermodynamic functions at various temperatures of all these stable configurations are studied. The differences and similitude of the geometry, stability and charges among these stable configurations have also been discussed.Secondly, the influence of different solvents on the structure and thermodynamic property of NG has been investigated by ab initio SCRF theory.Finally, at the COMPASS force field of Molecular Mechanics (MM), Molecular Dynamics (MD) method is used to simulate the melting process and to predict the melting point of NG. The changes of some properties before melting and after melting of NG have been analyzed.