Journal of Chemical Physics, Vol.106, No.6, 2411-2417, 1997
A Monte-Carlo Simulation Study of the Temperature-Dependence for the Conformation Distribution of 1,2-Dimethoxyethane in Water
Monte Carlo simulations of 1,2-dimethoxyethane in water were performed at two temperatures; 298 and 398 K. Analysis of the simulations shows that the anti-anti-anti conformer of 1,2-dimethoxyethane is the only of the most populated conformers that increases its probability with increasing temperature. This behavior suggests that clouding of polyethyleneoxide-water solutions is induced by conformational changes. In both simulations the amount of the anti-anti-gauche conformer is surprisingly large, even though convergence problems of the simulation at 298 K occurred. A high amount of the anti-anti-gauche conformer of 1,2-dimethoxyethane in water solution have not been reported before.
Keywords:MOLECULAR-DYNAMICS SIMULATIONS;POLY(ETHYLENE OXIDE);POLY(OXYETHYLENE) CHAIN;NONIONIC SURFACTANTS;ENERGY CALCULATIONS;AQUEOUS-SOLUTION;BILAYER SURFACE;ETHYLENE-GLYCOL;GAS-PHASE;LIQUID