Argonne National Laboratory

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Confinement Effects of Solvation on a Molecule Physisorbed on a Polarizable Continuum Particle

ALCF Seminar
Jacob Fosso Tande, University of Tennessee
December 17, 2012 10:30AM to 11:30AM
Building 240, Room 4301
We describe and present results of the implementation of the surface and volume polarization for electrostatics (SVPE) and the iso-density surface solvation models. Unlike most other implementations of the solvation models where the solute and the solvent are described with multiple numerical representations, our implementation uses a multiresolution, adaptive multiwavelet basis to describe both the solute and the solvent.

Using the geometric structure from SVPE, together with the iso-density solvation model, the effects of solvation on the static properties of a molecule physisorbed on a spherical polarizable continuum particle, with a static dielectric constant is investigated. The effective polarizability of the physisorbed molecule is enhanced by a factor of 105 in vacuo and by only 102 when solvated. The variation of the polarizability of the molecules with respect to the changes in their environment illustrates the importance of electrostatic interaction in the enhancement of the effective polarizability.

In the course of the investigation, the solute and the continuous body are represented with the same adaptive multi-wavelet basis functions, thereby, within the user specified precision, eliminating basis set error. This requires reformulation to use integral equations throughout as well as a conscious management of numerical properties of the basis.