Diffusion in aqueous solutions of 1,2-dimethoxyethane: comparison of molecular dynamics simulations and quasielastic neutron scattering Original Research Article

Neutron quasielastic scattering experiments and molecular dynamics simulations have been used to probe the diffusive dynamics of the water in aqueous solutions of 1,2-dimethoxyethane (DME). This study focuses on the comparison of the simulation and scattering results, from a variety of perspectives. The conventional method of analyzing the quasielastic scattering is a model based fit of the scattering law, assuming a jump translational motion of the center-of-mass in combination with an independent model for the rotational diffusion of the proton on the surface of a sphere. The diffusion constants derived from such an analysis is contrasted with the predictions of the simulation model. At the next level, the simulation model is compared with the jump diffusion and rotational diffusion formalisms, followed by a direct comparison of the simulation and the scattering experiment at the level of the intermediate scattering function.