高分子と溶媒の相互作用パラメータを算出する方法、装置及びプログラム

摘要

PROBLEM TO BE SOLVED: To provide a method for calculating the interaction parameter of a polymer and a solvent at low calculation cost.;SOLUTION: The method includes: a step (ST2) for setting, by differentiating concentrations, a plurality of polymer solution models M3 in which a polymer model M1 and a solvent molecular model M2 are mixed; steps (ST3, ST4) for dividing a space where the polymer solution models M3 could exist into a first area Ar1 and a second area Ar2 other than that, and calculating, for each concentration, an osmotic pressure Π that is a difference in pressure between the first area Ar1 and the second area Ar2 on the basis of the calculation result of molecular dynamic calculations of the polymer solution models M3 in equilibrium state, under an analysis condition that includes a condition that prohibits the movement of the polymer model M1 from the first area Ar1 to the second area Ar2; and a step (ST5) for determining an interaction parameter χ of the polymer and the solvent in formula (1) by approximation using the calculation result of the osmotic pressure in the plurality of concentrations and a formula that corresponds to Formula (1).;SELECTED DRAWING: Figure 4;COPYRIGHT: (C)2019,JPO&INPIT