Related papers: A Nonlinear Boundary Condition for Continuum Model…
In this paper, a nonuniform size modified Poisson-Boltzmann ion channel (nuSMPBIC) model is presented as a nonlinear system of an electrostatic potential and multiple ionic concentrations. It mixes nonlinear algebraic equations with a…
A solution to the linear Boltzmann equation satisfies an energy bound, which reflects a natural fact: The energy of particles in a finite volume is bounded in time by the energy of particles initially occupying the volume augmented by the…
An exact, analytic solution for a simple electrostatic model applicable to biomolecular recognition is presented. In the model, a layer of high dielectric constant material (representative of the solvent, water) whose thickness may vary…
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…
Most organic and inorganic surfaces (e.g., glass, nucleic acids or lipid membranes) become charged in aqueous solutions. The resulting ionic distribution induces effective interactions between the charged surfaces. Stacks of like-charged…
We develop an immersed-boundary approach to modeling reaction-diffusion processes in dispersions of reactive spherical particles, from the diffusion-limited to the reaction-limited setting. We represent each reactive particle with a…
In computational biochemistry and biophysics, understanding the role of electrostatic interactions is crucial for elucidating the structure, dynamics, and function of biomolecules. The Poisson-Boltzmann (PB) equation is a foundational tool…
We develop a comprehensive continuum model capable of treating both electrostatic and structural interactions in liquid dielectrics. Starting from a two-order parameter description in terms of charge density and polarization, we derive a…
The cell-model and its treatment on the Poisson-Boltzmann level are two important concepts in the theoretical description of charged macromolecules. In this brief contribution to the Proceedings of the NATO-ASI on ``Electrostatic Effects in…
The dynamics of the electrons for a molecule in solution is coupled to the dynamics of its polarizable environment, i.e., the solvent. To theoretically investigate such electronic dynamics, we have recently developed equations of motion…
Non-local electrostatic interactions associated with the finite solvent size and ion polarizability are investigated within the mean-field linear response theory. To this end, we introduce a field theoretic model of a polar liquid composed…
The Adaptive Poisson-Boltzmann Solver (APBS) software was developed to solve the equations of continuum electrostatics for large biomolecular assemblages that has provided impact in the study of a broad range of chemical, biological, and…
Many important applications of electronic structure methods involve molecules or solid surfaces in a solvent medium. Since explicit treatment of the solvent in such methods is usually not practical, calculations often employ continuum…
This paper is concerned with the global existence and stability of solution to the quasi linear hyperbolic-parabolic chemotaxis system on the half-line,which was proposed in[1] to primarily describe the formation of coherent vascular…
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…
Linear sweep and cyclic voltammetry techniques are important tools for electrochemists and have a variety of applications in engineering. Voltammetry has classically been treated with the Randles-Sevcik equation, which assumes an…
The optical properties of molecules close to plasmonic nanostructures greatly differ from their isolated molecule counterparts. To theoretically investigate such systems in a Quantum Chemistry perspective, one has to take into account that…
Continuum solvation methods can provide an accurate and inexpensive embedding of quantum simulations in liquid or complex dielectric environments. Notwithstanding a long history and manifold applications to isolated systems in open boundary…
Several implicit (continuum) solvent models are considered: the Polarized Continuum Model (PCM), the Surface Generalized Born model (SGB), and the COnductor-like Screening model (COSMO) as well as their implementation in the form of the…
We propose a novel method to describe realistically ionization processes with absorbing boundary conditions in basis expansion within the formalism of the so-called Non-Adiabatic Quantum Molecular Dynamics. This theory couples…