Theoretical study of solvent and temperature effects on the behaviour of poly(ethylene oxide) (PEO).

Abstract

Molecular mechanics and molecular dynamics simulations were applied in order to study the behaviour of poly ethylene. oxide PEO in different temperatures and solvents. It was found that over the temperature range of 50–500 K the equilibrium structure of PEO is folded. Both kinetic and potential energies increase with temperature. The behaviour of PEO . in two different solvents – CHCl « s5 and H O « s80 – was found to be similar, with the folded structure observed 32 in equilibrium. The solvation energy calculated using the GBrSA model yielded essentially the same value in CHCl and H2O.