Molecular Simulation Technology

When designing new polymer materials, one of the keys is to find out the relationship between polymer structure and physical properties. After clarifying this relationship, the chemical structure of the polymer can be input into the computer by using the relevant information therein, and the virtual synthesis experiment can be carried out by using the interaction between molecules. This helps to predict the polymerization structure of polymers. The relationship between polymer structure and physical properties is studied through actual measured physical properties, and the relationship between them is finally clarified, which is helpful to promote the development of materials. Optical properties simulation the optical properties of polymers depend on the electronic states that constitute the chemical structure. Since electronic states are related to optical absorption, the relationship between refractive index or other optical properties and chemical structure can be established by simulating electronic states through density functional theory and other methods for calculating molecular orbits. This information can be used to effectively design and theoretically analyze polymer materials with optical properties. Diffusion Simulation of low molecular weight substances in the development of separation membranes and other materials that use polymers as adhesives, these materials need to have the function of controlling the diffusion of specific substances. Molecular dynamics is used to simulate the diffusion characteristics, interaction and structural factor analysis of low molecular weight substances contained in polymers according to atomic energy level, which is helpful to control diffusion. When explaining the diffusion mechanism of low molecular weight substances and designing polymer films, the technology is effective and requires diffusion control.