Show simple item record

dc.contributor.authorTabrizi, Amirhossein Molavi
Goossens, Spencer
Rahimi, Ali Mehdizadeh
Knepley, Matthew
Bardhan, Jaydeep P.
dc.date.accessioned 2017-03-07T17:07:15Z
dc.date.available 2017-03-07T17:07:15Z
dc.date.issued 2017
dc.identifier.citation Tabrizi, Amirhossein Molavi, Goossens, Spencer, Rahimi, Ali Mehdizadeh, et al.. "Predicting solvation free energies and thermodynamics in polar solvents and mixtures using a solvation-layer interface condition." The Journal of Chemical Physics, 146, (2017) AIP Publishing LLC: http://dx.doi.org/10.1063/1.4977037.
dc.identifier.urihttps://hdl.handle.net/1911/94014
dc.description.abstract We demonstrate that with two small modifications, the popular dielectric continuum model is capable of predicting, with high accuracy, ion solvation thermodynamics (Gibbs free energies, entropies, and heat capacities) in numerous polar solvents. We are also able to predict ion solvation free energies in water–co-solvent mixtures over available concentration series. The first modification to the classical dielectric Poisson model is a perturbation of the macroscopic dielectric-flux interface condition at the solute–solvent interface: we add a nonlinear function of the local electric field, giving what we have called a solvation-layer interface condition (SLIC). The second modification is including the microscopic interface potential (static potential) in our model. We show that the resulting model exhibits high accuracy without the need for fitting solute atom radii in a state-dependent fashion. Compared to experimental results in nine water–co-solvent mixtures, SLIC predicts transfer free energies to within 2.5 kJ/mol. The co-solvents include both protic and aprotic species, as well as biologically relevant denaturants such as urea and dimethylformamide. Furthermore, our results indicate that the interface potential is essential to reproduce entropies and heat capacities. These and previous tests of the SLIC model indicate that it is a promising dielectric continuum model for accurate predictions in a wide range of conditions.
dc.language.iso eng
dc.publisher AIP Publishing LLC
dc.rights Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
dc.title Predicting solvation free energies and thermodynamics in polar solvents and mixtures using a solvation-layer interface condition
dc.type Journal article
dc.citation.journalTitle The Journal of Chemical Physics
dc.citation.volumeNumber 146
dc.type.dcmi Text
dc.identifier.doihttp://dx.doi.org/10.1063/1.4977037
dc.type.publication publisher version
dc.citation.articleNumber 094103


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record