engleski

A Molecular Dynamics Simulation and Femtosecond Optical Kerr Effect Spectroscopy of Methanol/Acetone Mixtures

Herewith we present the results of our studies on the dynamics of binary mixtures of acetone and methanol by means of molecular dynamics simulation and femtosecond optical Kerr effect. The OKE response exhibits the apparent dependence on a mole fraction of the mixture components, and thus carries the information about the influence of its components on the intermolecular interactions and momentary local structure. The molecular dynamic simulations, which take into account the rotational dynamics of the molecules, have been performed in order to explain the characteristic features of the long-part of the experimental OKE response.

MD simulations; Optical Kerr effect; molecular liquids

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