Patent ID: 6989205

Claim:
A method for characterizing a polymer electrolyte membrane material suitably adapted for the reduction of electro-osmotic drag upon at least partial hydration of said membrane, said method comprising the steps of: providing a candidate chemical structure for a first ionomer; providing a candidate chemical structure for a second ionomer; calculating the quantum mechanical electronic structure of said first candidate ionomer in order to characterize an at least partially optimized molecular conformation for said first ionomer; solvating said at least partially optimized first ionomer with at least one water molecule and calculating the quantum mechanical electronic structure for the corresponding solvated system in order to characterize a first value, said first value at least proportional to the hydrophilicity of at least a chemically functional moiety of said at least partially optimized first ionomer; characterizing the transport of protonic species within the at least partially optimized first candidate ionomeric material by statistical mechanical determination of a first effective friction coefficient for a hydronium ion in a water-filled first pore of said at least partially optimized first candidate ionomeric material, said first pore comprising an effectively non-uniform charge distribution on the walls of said first pore; calculating the quantum mechanical electronic structure of said second candidate ionomer in order to characterize an at least partially optimized molecular conformation for said second ionomer; solvating said at least partially optimized second ionomer with at least one water molecule and calculating the quantum mechanical electronic structure for the corresponding solvated system in order to characterize a second value, said second value at least proportional to the hydrophilicity of at least a chemically functional moiety of said at least partially optimized second ionomer; characterizing the transport of protonic species within the at least partially optimized second candidate ionomeric material by statistical mechanical determination of a second effective friction coefficient for a hydronium ion in a water-filled second pore of said at least partially optimized second candidate ionomeric material, said second pore comprising an effectively non-uniform charge distribution on the walls of said second pore; and comparing at least one of: said first value with said second value; and said first friction coefficient with said second friction coefficient to determine which of said first candidate ionomeric material and said second candidate ionomeric material demonstrates a lower electro-osmotic drag.