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The possibility to extract properties of an interface between two immiscible liquids, e.g., electrolyte solutions or polyelectrolyte multilayers, by means of impedance spectroscopy is investigated theoretically within a dynamic density…
Solvation free energy is an important quantity in Computational Chemistry with a variety of applications, especially in drug discovery and design. The accurate prediction of solvation free energies of small molecules in water is still a…
We present a method for computing free-energy differences using thermodynamic integration with a neural network potential that interpolates between two target Hamiltonians. The interpolation is defined at the sample distribution level, and…
This is an early but comprehensive review of the PNP Poisson Nernst Planck theory of ion channels. Extensive reference is made to the earlier literature. The starting place for this theory of open channels is a theory of electrodiffusion…
We consider a coupled system of Navier-Stokes and Nernst-Planck equations, describing the evolution of the velocity and the concentration fields of dissolved constituents in an electrolyte solution. Motivated by recent applications in the…
Despite the modern level of development of computational chemistry methods and techno-logical progress, fast and accurate determination of solvation free energy remains a huge problem for physical chemists. In this paper, we describe two…
A model is presented for the solution of electrokinetic phenomena of colloidal suspensions in fluid mixtures. We solve the discrete Boltzmann equation with a BGK collision operator using the lattice Boltzmann method to simulate binary fluid…
We present a multi-layer mathematical model to describe the the transdermal drug release from an iontophoretic system. The Nernst-Planck equation describe the basic convection-diffusion process, with the electric potential obtained by…
A model for the current-voltage characteristic of the junction between an Ion-Sensitive-Membrane and an electrolyte solution is derived and compared with numerical simulations of the Poisson-Nernst-Planck model for ion transport. The…
Accurate calculations of solvation free energies remain a central challenge in molecular simulations, often requiring extensive sampling and numerous alchemical intermediates to ensure sufficient overlap between phase-space distributions of…
We consider the Poisson-Nernst-Planck system which is well-accepted for describing dilute electrolytes as well as transport of charged species in homogeneous environments. Here, we study these equations in porous media whose electric…
This work presents a rigorous statistical mechanical theory of solvation free energies, specifically useful for describing the long-range nature of ions in an electrolyte solution. The theory avoids common issues with field theories by…
The Nernst-Planck-Navier-Stokes system models electrodiffusion of ions in a fluid. We prove global existence of solutions in bounded domains in three dimensions with either blocking (no-flux) or uniform selective (special Dirichlet)…
The steady state of ions diffusion in polymer electrolytes at arbitrary applied voltage is analyzed in the framework of the Nernst-Planck-Poisson equation (NPP). The exact solution of the set of equations is found without the assumption of…
We study a system of nonlinear partial differential equations modeling the electrokinetics of a nematic electrolyte material consisting of various ion species suspended in a nematic liquid crystal within a bounded domain in two or three…
In the Nernst-Planck equations in two or more dimensions, a non-Faradaic electric current can arise as a consequence of connecting patches with different liquid junction potentials. Whereas this current vanishes for binary electrolytes or…
The propensity for ion-pairing can often dictate the thermodynamic and kinetic properties of electrolyte solutions. Fast and accurate estimates of ion-pairing can thus be extremely valuable for supplementing design and screening efforts for…
The Poisson-Nernst-Planck (PNP) equations are fundamental for modeling ion transport in electrochemical systems, capturing the intricate interplay of concentration gradients, electric fields, and ion fluxes essential for applications such…
We show that the Nernst-Planck-Euler system, which models ionic electrodiffusion in fluids, has global strong solutions for arbitrarily large data in the two dimensional bounded domains. The assumption on species is either there are two…
A system modeling the electrophoretic motion of a charged rigid macromolecule immersed in a incompressible ionized fluid is considered. The ionic concentration is governing by the Nernst-Planck equation coupled with the Poisson equation for…