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 i ncreasing temperature. This behavior suggests that clouding of polyeth yleneoxide-water solutions is induced by conformational changes. In bo th simulations the amount of the anti-anti-gauche conformer is surpris ingly large, even though convergence problems of the simulation at 298 K occurred. A high amount of the anti-anti-gauche conformer of 1,2-di methoxyethane in water solution have not been reported before. (C) 199 7 American Institute of Physics.