Molecular Simulation Technology

In the design of new polymer materials, one of the key points is finding out the relationship between structure and physical properties. Using this information, the chemical structure of a polymer can be entered into a computer and virtual synthesis experiments conducted that factor in the interactions between molecules. This allows the aggregation structure of polymers to be predicted. By investigating the relationship with actually measured physical properties, the relationship between structure and physical properties can be clarified, which assists in the development of materials.

The optical properties of polymers depends on the electronic state of the constituent chemical structures. By simulating electronic state as it relates to optical absorption using density-functional theory and other methods for calculation of molecular orbit, it is possible to establish the relationship between refractive index or other optical properties and chemical structure. This information can be used to promote efficient design and theoretical analysis of polymer materials equipped with the required optical properties.

In the development of separation membranes and other materials using polymer as substrate, functions to control the diffusion of specific substances are required. Using molecular dynamics to simulate at atomic level the diffusion behaviour of low-molecular weight substances contained within polymers, analysis of interactions and structural factors is undertaken which is useful in the control of diffusion. This technique is effective in elucidating the diffusion mechanisms of low-molecular weight substances and in the molecular design of polymer membranes, which requires control of diffusion characteristics.