Structure and Dynamics of Liquid Ethanol


Molecular dynamics simulations of liquid ethanol at four thermodynamic states ranging from T ) 173 K to T ) 348 K were carried out using the transferable OPLS potential model of Jorgensen (J. Phys. Chem. 1986, 90, 1276). Both static and dynamic properties are analyzed. The resulting properties show an overall agreement with available experimental data… (More)


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