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Improved association in a classical density functional theory for water.

Eric J Krebs1, Jeff B Schulte1, David Roundy1

  • 1Department of Physics, Oregon State University, Corvallis, Oregon 97331, USA.

The Journal of Chemical Physics
|April 5, 2014
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Summary
This summary is machine-generated.

We improved a water model using statistical associating fluid theory, enhancing its accuracy for hydrogen bonding near solutes. This leads to better predictions for solute-water interactions, matching experimental data for krypton.

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Soft Matter Physics

Background:

  • Classical density functional theory (DFT) is crucial for modeling fluids.
  • Accurate modeling of water's hydrogen bonding is essential.
  • Existing DFT functionals struggle with interfacial properties and hydrogen bonding.

Purpose of the Study:

  • To improve the statistical associating fluid theory (SAFT) based DFT for water.
  • To enhance the description of hydrogen bonding at interfaces.
  • To accurately predict solute-water interactions.

Main Methods:

  • Incorporated an improved functional for the averaged radial distribution function.
  • Modified the free energy functional's association term for water.
  • Studied hard solutes (rod and sphere) and a krypton atom solute.

Main Results:

  • Observed moderate changes in the density profile near solutes.
  • Found a significant reduction in broken hydrogen bonds around solutes.
  • Achieved improved partial radial distribution for krypton in water, matching experimental data.

Conclusions:

  • The enhanced DFT functional accurately describes water's hydrogen bonding.
  • The improved model provides better predictions for solute-water interactions.
  • This work advances the application of DFT in soft matter and physical chemistry.