Molecular Dynamics Simulation Studies of the Temperature-Dependent Structure and Dynamics of Isopropanol–Water Liquid Mixtures at Low Alcohol Content

Pothoczki, Szilvia and Pusztai, László and Bakó, Imre (2019) Molecular Dynamics Simulation Studies of the Temperature-Dependent Structure and Dynamics of Isopropanol–Water Liquid Mixtures at Low Alcohol Content. JOURNAL OF PHYSICAL CHEMISTRY B - CONDENSED MATTER MATERIALS SURFACES INTERFACES AND BIOPHYSICAL, 123. pp. 7599-7610. ISSN 1520-6106

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Abstract

Series of molecular dynamics simulations for 2-propanol–water mixtures, as a function of temperature (between freezing and room temperature) and composition (xip = 0, 0.5, 0.1, and 0.2), have been performed for temperatures reported in the only available experimental structure study. It is shown that when the all-atom optimized potentials for liquid simulations interatomic potentials for the alcohol are combined with the TIP4P/2005 water model, then the near-quantitative agreement with measured X-ray data, in the reciprocal space, can be achieved. Such an agreement justifies detailed investigations of structural, energetic, and dynamic properties on the basis of simulation trajectories. Here, we focus on characteristics related to hydrogen bonds (HB): cluster-, and in particular, ring formation, energy distributions, and lifetimes of HB-s have been scrutinized for the entire system, as well as for the water and isopropanol subsystems. It is demonstrated that similar to ethanol–water mixtures, the occurrence of 5-membered-hydrogen-bonded rings are significant, particularly at higher alcohol concentrations. Concerning HB energetics, an intriguing double maximum appears on the alcohol–alcohol HB energy distribution function. HB lifetimes have been found significantly longer in the mixtures than they are in pure liquids.

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