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

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 – CHCl3 (ε=5) and H2O (ε=80) – was found to be similar, with the folded structure observed in equilibrium. The solvation energy calculated using the GB/SA model yielded essentially the same value in CHCl3 and H2O.