Molecular Dynamics Simulation Study of Ethylene Glycol, Ethylenediamine, and 2-Aminoethanol. 2. Structure in Aqueous Solutions

In this article, we report a molecular dynamics (MD) simulation study of the local structure in aqueous solutions of ethylene glycol (EG), ethylenediamine (ED), and 2-aminoethanol (AE), where the results are presented and discussed in a comparative manner. Four compositions (organic solute mole fractions of X = 0.03, 0.1, 0.3, and 0.8) were investigated for each compound. The OPLS-based potential models, as described in our companion paper [A. V. Gubskaya, P. G. Kusalik, J. Phys. Chem., 2004, 108, XXXX] are used to represent the ethane derivatives and the SPC/E model is used for water. Thermodynamic, dynamic, and molecular structural characteristics are calculated and compared whenever possible with previous theoretical and experimental findings. The local structure in the solutions of interest is examined by means of radial and spatial distribution functions (RDFs and SDFs, respectively). The revealed three-dimensional picture of hydration confirms the presence of hydrogen-bonding arrangements that are c...