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Solvation in atomic liquids: Connection between Gaussian field theory and density functional theory | | Volodymyr Sergiievskyi
; Maximilien Levesque
; Benjamin Rotenberg
; Daniel Borgis
; | | Date: |
3 Aug 2017 | | Abstract: | For the problem of molecular solvation, formulated as a liquid submitted to
the external potential field created by a molecular solute of arbitrary shape
dissolved in that solvent, we draw a connection between the Gaussian Field
Theory derived by David Chandler [Phys. Rev. E, 48, 2898 (1993)] and classical
Density Functional Theory. We show that Chandler’s results concerning the
solvation of a hard core of arbitrary shape can be recovered by either
minimising a linearised HNC functional using an auxiliary Lagrange multiplier
field to impose a vanishing density inside the core, or by minimising this
functional directly outside the core --indeed a simpler procedure. Those
equivalent approaches are compared to two other variants of DFT, either in the
HNC, or partially linearised HNC approximation, for the solvation of a
Lennard-Jones solute of increasing size in a Lennard-Jones solvent. Compared to
Monte-Carlo simulations, all those theories give acceptable results for the
inhomogeneous solvent structure, but are completely out-of-range for the
solvation free-energies. This can be fixed in DFT by adding a hard-sphere
bridge correction to the HNC functional. | | Source: | arXiv, 1708.1299 | | Services: | Forum | Review | PDF | Favorites | |
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