Stusy on ab initio Calculation Method of Thermal and Fluid Properties

The ab initio prediction of thermal and fluid properties was studied with the molecular dynamics method by introducing the intramolecular and intermolecular forces. The method with these forces can calculate directly the vibrational, rotational and translational modes of molecular motions to predict the static properties as well as the dynamical transport properties. Although the calculation method has many problems to be solved in details, it can be applied for understanding the relationships between the molecular structures and associated properties as well as for designing molecular structures of the specified properties