| 摘要 |
<p>PROBLEM TO BE SOLVED: To provide a method for predicting adhesion of a high polymer material containing an additive. SOLUTION: Molecular weight of a high polymer, molecular weight distribution, a branch structure, a copolymerization ratio, size and concentration of the additive, and potential parameters for describing a roughly visualized molecule are inputted in an information processor (steps S102, S104 and S106). The information processor prepares the roughly visualized model used in a roughly visualized molecular dynamics simulation (step S108), it calculates equilibration and a stress-strain curve of the roughly visualized model by the roughly visualized molecular dynamics simulation (steps S110 and S112), and it calculates adherence energy (step S114). Necessary force field parameters are determined from atomic level simulations and experiments.</p> |
