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Active Brownian particles (ABPs) serve as a minimal model of active matter systems. When ABPs are sufficiently persistent, they undergo a liquid-gas phase separation and, in the presence of obstacles, accumulate around them, forming a…
Numerical solution of the Poisson equation in metallic enclosures, open at one or more ends, is important in many practical situations such as High Power Microwave (HPM) or photo-cathode devices. It requires imposition of a suitable…
Polyhalogenated compounds are common in industrial, agricultural, and environmental applications. These compounds contain more halogen bonds than monohalogenated compounds. The presence of coupled {\sigma}-holes in the covalent halogen…
Lead halide perovskites have emerged as highly efficient solar cell materials. However, to date, the most promising members of this class are polymorphs, in which a wide-band gap $\delta$ phase competes with the photoactive perovskite…
We derive a formally simple approximate analytical solution to the Poisson-Boltzmann equation for the spherical system via a geometric mapping. Its regime of applicability in the parameter space of the spherical radius and the surface…
Experimentally-measured pressure fields play an important role in understanding many fluid dynamics problems. Unfortunately, pressure fields are difficult to measure directly with non-invasive, spatially resolved diagnostics, and…
The interacting atom-molecule BEC (AMBEC) dynamics is investigated in the mean field ap- proach. The presence of atom-atom, atom-molecule and molecule-molecule interactions, coupled with a characteristically different interaction…
With the significant advancements in parallel computing techniques, the particle-particle (PP) model has been effectively utilized in various plasma-related applications. However, PP has been limited for solving only electrostatic problems…
The three-dimensional electrostatic field configuration in gas ionization detectors has been simulated using an efficient and precise nearly exact boundary element method (NEBEM) solver set up to solve an integral equation of the first…
We propose a unified realistic shell-model Hamiltonian employing the pairing plus multipole Hamiltonian combined with the monopole interaction constructed starting from the monopole-based universal force by Otsuka it et al. (Phys. Rev.…
The one-dimensional harmonic oscillator in a box problem is used to introduce the concept of a mixed-mode shell-model scheme. The method combines low-lying ``pure mode'' states of a system to achieve a better description in situations where…
Immersed boundary-lattice Boltzmann method (IB-LBM) has been widely used for simulation of particle-laden flows recently. However, it was limited to small-scale simulations with no more than O(103) particles. Here, we expand IB-LBM for…
The excess entropy of restricted primitive model electrolytes is calculated using a potential based approach through the symmetric Poisson-Boltzmann and the modified Poisson-Boltzmann theories. The theories are utilized in conjunction with…
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…
Traditional force fields commonly use a combination of bonded torsional terms and empirically scaled non-bonded interactions to capture 1-4 energies and forces of atoms separated by three bonds in a molecule. While this approach can yield…
We present the theory and implementation of a Poisson-Boltzmann implicit solvation model for electrolyte solutions. This model can be combined with arbitrary electronic structure methods that provide an accurate charge density of the…
We have investigated a single charged microgel in aqueous solution with a combined simulational model and Poisson-Boltzmann theory. In the simulations we use a coarse-grained charged bead-spring model in a dielectric continuum, with…
We investigate the phenomenon of counterion condensation in a solution of highly charged rigid polyelectrolytes within the cell model. A method is proposed which -- based on the charge distribution function -- identifies both the fraction…
We present a fully analytical integration of the Maxwell stress tensor and derive exact relations for interparticle forces in systems of multiple dielectric spheres immersed in a polarizable ionic solvent, within the framework of the…
We present a linear scaling formulation for the solution of the all-electron Coulomb problem in crystalline solids. The resulting method is systematically improvable and well suited to large-scale quantum mechanical calculations in which…