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.

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