Generalising the mean spherical approximation as a multiscale, nonlinear boundary condition at the solute–solvent interface
نویسندگان
چکیده
منابع مشابه
Generalizing The Mean Spherical Approximation as a Multiscale, Nonlinear Boundary Condition at the Solute--Solvent Interface
In this paper we extend the familiar continuum electrostatic model with a perturbation to the usual macroscopic boundary condition. The perturbation is based on the mean spherical approximation (MSA), to derive a multiscale hydration-shell boundary condition (HSBC). We show that the HSBC/MSA model reproduces MSA predictions for Born ions in a variety of polar solvents, including both protic and...
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In this work, an equation of state has been utilized for thermodynamic modeling of aqueous electrolyte solutions. The proposed equation of state is a combination of simplified statistical associating fluid theory (SAFT) equation of state (similar to simplified PC-SAFT) to describe the effect of short-range interactions and mean spherical approximation (MSA) term to describe the effect of long-r...
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ژورنال
عنوان ژورنال: Molecular Physics
سال: 2016
ISSN: 0026-8976,1362-3028
DOI: 10.1080/00268976.2016.1198503