Abstract:

The osmotic second virial coefficients, B2, for atomic-sized hard spheres in water are attractive (B2 < 0) and become more attractive with increasing temperature (ΔB2/ΔT < 0) in the temperature range 300 K ≤ T ≤ 360 K. Thus, these hydrophobic interactions are attractive and endothermic at moderate temperatures. Hydrophobic interactions between atomic-sized hard spheres in water are more attractive than predicted by the available statistical mechanical theory. These results constitute an initial step toward detailed molecular theory of additional intermolecular interaction features, specifically, attractive interactions associated with hydrophobic solutes. Dataset supporting publication: Molecular scale hydrophobic interactions between hard sphere reference solutes are attractive and endothermic, Proceedings of the National Academy of Sciences of the United States of America, 2013, 110, 20557 doi:10.1073/pnas.1312458110.

Suggested Citation:

Lawrence Pratt. 2016. Dataset for: Molecular scale hydrophobic interactions between hard sphere reference solutes are attractive and endothermic. Distributed by: GRIIDC, Harte Research Institute, Texas A&M University–Corpus Christi. doi:10.7266/N7MG7MG6

Publications:

Chaudhari, M. I., Holleran, S. A., Ashbaugh, H. S., & Pratt, L. R. (2013). Molecular-scale hydrophobic interactions between hard-sphere reference solutes are attractive and endothermic. Proceedings of the National Academy of Sciences, 110(51), 20557–20562. doi:10.1073/pnas.1312458110

Purpose:

molecular design of dispersants

Data Parameters and Units:

r = van der Waals radii (nanometers), 300K = temperature 300 Kelvin, 320K = temperature 320 Kelvin, 340K = temperature 340 Kelvin, 360K = temperature 360 Kelvin, g = radial distribution function, R = radius (nanometers), nAlpha, npairsAlpha, nAnB. gromacs molecular simulation data for: figure 2 Cavity distribution functions for hard-sphere solutes in liquid water figure 3 Radial distribution functions for hard-sphere solutes in liquid water figure 3 MAXENT Maximum Entropy or Information theory modeling figure 4 The osmotic second virial coefficient running integral for assessment of the limit as it approaches infinity figure 5 Occupancy used in the information theory modeling shown in figure 3.

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