engleski

Molecular dynamics simulations and femtosecond optical Kerr effect spectroscopy of methanol/acetone mixtures

Herewith we present the results of our studies on the dynamics of acetone/methanol binary mixtures by means of molecular dynamics simulations and femtosecond optical Kerr effect (OKE) spectroscopy. 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 composition on the intermolecular interactions and momentary local structures. The molecular dynamics simulations, which take into account the reorientational dynamics of the molecules, have been performed in order to explain the concentration dependence of the long time part of the experimental OKE response.

Optical Kerr effect ; Molecular dynamics ; Methanol ; Acetone

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