A new force field for atomistic simulations of aqueous tertiary butanol solutions
10.1063/1.1862625
Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

We present a new tert-butanol force field parametrized to reproduce the mixture thermodynamics of tert-butanol/water over a wide range of solution compositions at room temperature and atmospheric pressure. The experimental Kirkwood–Buff integrals, which quantify preferential solvation of solution components by the same species or by the other components, were used as target values to be reproduced. Water was modeled using the simple point charge model. In the range of alcohol mole fractions between 0.02 and 0.98, our optimized model satisfactorily reproduces alcohol-alcohol, water-water, and alcohol-water aggregation behavior. As a consequence, the solution activity derivatives are reproduced as well. A comparison has been made with solution activities obtained by free energy calculations (i.e., thermodynamic integration). It clearly shows that the Kirkwood–Buff based approach performs superior in predicting solution activities of liquid mixtures. The new tert-butanol model has been used to examine the solution structure and hydrophobic interactions in aqueous tert-butanol at the various mixture compositions. A comparison is made with structural data obtained by neutron diffraction.

Bibliography

Lee, M. E., & van der Vegt, N. F. A. (2005). A new force field for atomistic simulations of aqueous tertiary butanol solutions. The Journal of Chemical Physics, 122(11).

Authors 2
  1. Maeng Eun Lee (first)
  2. Nico F. A. van der Vegt (additional)
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Dates
Type When
Created 20 years, 5 months ago (March 22, 2005, 6:02 p.m.)
Deposited 2 years, 1 month ago (Aug. 1, 2023, 5:17 p.m.)
Indexed 4 days, 6 hours ago (Sept. 3, 2025, 7:01 a.m.)
Issued 20 years, 5 months ago (March 15, 2005)
Published 20 years, 5 months ago (March 15, 2005)
Published Online 20 years, 5 months ago (March 22, 2005)
Published Print 20 years, 5 months ago (March 15, 2005)
Funders 0

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@article{Lee_2005, title={A new force field for atomistic simulations of aqueous tertiary butanol solutions}, volume={122}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1862625}, DOI={10.1063/1.1862625}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Lee, Maeng Eun and van der Vegt, Nico F. A.}, year={2005}, month=mar }