Generalising the mean spherical approximation as a multiscale, nonlinear boundary condition at the solute–solvent interface

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...

Kinetic boundary condition at a vapor-liquid interface.

By molecular dynamics simulations, the boundary condition for the Boltzmann equation at a vapor-liquid interface is found to be the product of three one-dimensional Maxwellian distributions for the three velocity components of vapor molecules and a factor including a well-defined condensation coefficient. The Maxwellian distribution for the velocity component normal to the interface is characte...

The mean spherical approximation for a dipolar Yukawa fluid

Modeling thermodynamic properties of electrolytes: Inclusion of the mean spherical approximation (MSA) in the simplified SAFT equation of state

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...

A Three-dimensional Spherical Nonlinear Interface Dynamo

A fully three-dimensional, nonlinear, time-dependent spherical interface dynamo is investigated using a finite-element method based on the three-dimensional tetrahedralization of the spherical system. The spherical interface dynamo model consists of four zones: an electrically conducting and uniformly rotating core, a thin differentially rotating tachocline, a uniformly rotating turbulent conve...