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The Poisson-Boltzmann equation (PBE) is an implicit solvent continuum model for calculating the electrostatic potential and energies of ionic solvated biomolecules. However, its numerical solution remains a significant challenge due strong…
We develop a computational method for modeling electrostatic interactions of arbitrarily-shaped, polarizable objects on colloidal length scales, including colloids/nanoparticles, polymers, and surfactants, dispersed in explicit ion…
The boundary integral equation method ascertains explicit relations between localized surface phonon and plasmon polariton resonances and the eigenvalues of its associated electrostatic operator. We show that group-theoretical analysis of…
The accurate modeling of the dielectric properties of water is crucial for many applications in physics, computational chemistry and molecular biology. This becomes possible in the framework of nonlocal electrostatics, for which we propose…
We present algorithms for solving spatially nonlocal diffusion models on the unit sphere with spectral accuracy in space. Our algorithms are based on the diagonalizability of nonlocal diffusion operators in the basis of spherical harmonics,…
Electrostatic interactions in solvents play a major role in biophysical systems. There is a consensus in the literature that the dielectric response of aqueous solutions is nonlocal: polarization depends on the electric field not only at a…
This article investigates the non-stationary reaction-diffusion-advection equation, emphasizing solutions with internal layers and the associated inverse problems. We examine a nonlinear singularly perturbed partial differential equation…
In simulating charged systems, it is often useful to treat some ionic components of the system at the mean-field level and solve the Poisson-Boltzmann (PB) equation to get their respective density profiles. The numerically intensive task of…
We present a nonlocal statistical field theory of a dilute electrolyte solution with small additive of dipolar particles. We postulate that every dipolar particle is associated with an arbitrary probability distribution function (PDF) of…
Electrostatic forces play many important roles in molecular biology, but are hard to model due to the complicated interactions between biomolecules and the surrounding solvent, a fluid composed of water and dissolved ions. Continuum model…
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…
Employing a limiting case of a conjecture for constructing piecewise separable-variables functions, the elements of the Pseudoanalytic Function Theory are used for numerically approaching solutions of the forward Dirichlet boundary value…
We present an accurate and efficient algorithm to calculate the electrostatic interaction of charged point particles with partially periodic boundary conditions that are confined along the nonperiodic direction by two metallic parallel…
We present a nonlocal electrostatic formulation of nonuniform ions and water molecules with interstitial voids that uses a Fermi-like distribution to account for steric and correlation effects in electrolyte solutions. The formulation is…
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…
Fractional diffusion has become a fundamental tool for the modeling of multiscale and heterogeneous phenomena. However, due to its nonlocal nature, its accurate numerical approximation is delicate. We survey our research program on the…
We consider a non-linear parabolic partial differential equation (PDE) on $\mathbb R^d$ with a distributional coefficient in the non-linear term. The distribution is an element of a Besov space with negative regularity and the non-linearity…
We present a numerical method for computing the solution of a partial differential equation (PDE) for modeling acoustic pressure, known as an extra-wide angle parabolic equation, that features the square root of a differential operator. The…
Porous electrodes are widely used in electrochemical systems, where accurately determining electric potentials, particularly overpotentials, is essential for understanding electrode behavior. At the macroscopic scale, porous electrodes are…
The Poisson-Boltzmann equation offers an efficient way to study electrostatics in molecular settings. Its numerical solution with the boundary element method is widely used, as the complicated molecular surface is accurately represented by…