METHOD FOR PREDICTION SOLVENT ACTIVITY IN POLYMER ELECTROLYTE MEMBRANE AND SYSTEM FOR PERFORMING THE SAME

摘要

PURPOSE: A method for predicting solvent activity in a polymer electrolyte membrane is provided to easily predict solvent activity in a polymer electrolyte membrane without practical experiments and to design a molecular structure of a polymer. CONSTITUTION: A method for predicting solvent activity in a polymer electrolyte membrane comprises the following steps of: (S1) selecting a polymer constituting a polymer electrolyte membrane, and the terminated group of the polymer and solvent; (S4) calculating a first interaction energy value when the polymer and solvent are mixed, using the selected repeating unit and the molecular structures of the solvent; (S6) calculating a second interaction energy value when the terminated group and solvent are mixed, using the molecular structures of the selected terminated group and solvent; (S7) calculating a Helmholtz energy change value amount when the polymer and solvent are mixed, using the first and second interaction energy values; and (S8) calculating solvent activity of the solvent to the polymer using the Helmholtz energy change value amount.