Solvation of N-Methylformamide by Ethanol: A Comparison of Molecular Dynamics Calculations with the Experimental Data

Abstract

The molecular dynamics calculations for {N-methylformamide+ethanol} binary mixture of six compositions and for pure components were performed using various sets of parameters. The results obtained were compared with the thermodynamic data for this system and with deductions derived from experimental data using the Kirkwood−Buff theory of solutions. Analyzing both molecule−molecule and atom−atom radial distribution functions, a good agreement was found between our calculations, and the deductions derived from thermodynamic results. From calculated radial distribution functions the radius of solvation shell was estimated, and values of the local mole fractions were evaluated. Moreover, the formation of complexes was investigated; the lifetime of created NMF−ethanol and NMF−NMF complexes was estimated. The general picture obtained from these calculations is consistent with the thermodynamic results and complements the “thermodynamic” point of view on the solvation of amides by alcohol molecules.