Related papers: Analytical Interaction Potential for Lennard-Jones…
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…
Using Kohn-Sham density functional theory (KS-DFT), we have studied the interaction between various polyaromatic hydrocarbon molecules. The systems range from mono-cyclic benzene up to hexabenzocoronene (hbc). For several conventional…
We introduce a novel approach to simulate the interaction between fluids and thin elastic solids without any penetration. Our approach is centered around an optimization system augmented with barriers, which aims to find a configuration…
We present a fast and accurate method to calculate the electrostatic energy and forces of interacting particles with the boundary conditions appropriate to surfaces, i.e periodic in the two directions parallel to the surface and free in the…
We show that the electric dipole-dipole interaction between a pair of polar molecules undergoes an all-out transformation when superimposed by a far-off resonant optical field. The combined interaction potential becomes tunable by variation…
The modified Becke-Johnson meta-GGA potential of density functional theory has been shown to be the best exchange-correlation potential to determine band gaps of crystalline solids. However, it cannot be consistently used for the electronic…
The equilibrium statistical mechanics of one-dimensional lattice gases with interactions of arbitrary range and shape between first-neighbor atoms is solved exactly on the basis of statistically interacting vacancy particles. Two sets of…
Based on the extended optical model approach in which the polarization potential is decomposed into direct reaction (DR) and fusion parts, simultaneous $\chi^{2}$ analyses are performed for elastic scattering and fusion cross section data…
Solvent-mediated interactions emerge from complex mechanisms that depend on the solute structure, its wetting properties and the nature of the liquid. While numerous studies have focused on the two first influences, here, we compare results…
Long range electrostatic and van der Waals coefficients up to terms of order R-8 have been evaluated by the sum over states method using ab initio and time dependent density functional theory. We employ several widely used density…
We report an approach to obtain effective pair potentials which describe the structure of two-dimensional systems of active Brownian particles. The pair potential is found by an inverse method, which matches the radial distribution function…
A field theoretic representation of the classical partition function is derived for a system composed of a mixture of anisotropic and isotropic mobile charges that interact {\sl via} long range Coulomb and short range nematic interactions.…
A thermodynamically consistent phase-field model is introduced for simulating multicellular deformation, and aggregation under flow conditions. In particular, a Lennard-Jones type potential is proposed under the phase-field framework for…
Soft pair potentials predict a reentrant liquid phase for high concentrations, a behavior not observed experimentally. Here, very soft microgels confined at an oil-water interface are used as a model system of particles interacting via a…
We study the fluid inclusion of both Lennard-Jones particles and particles with competing interaction ranges --short range attractive and long range repulsive (SALR)-- in a disordered porous medium constructed as a controlled pore glass in…
We investigate the electrostatic interactions between two charged anisotropic conductors using a combination of asymptotic and numerical methods. For widely separated particles, we employ the method of reflections to analyze the…
Plasma-surface interactions during AlN thin film sputter deposition could be studied by means of reactive molecular dynamics (RMD) methods. This requires an interaction potential that describes all species as well as wall interactions…
An effective pair potential for systems of uniformly charged lamellar colloids in the presence of an electrolytic solution of microscopic co- and counterions is derived. The charge distribution on the discs is expressed as a collection of…
One- to three-dimensional hypercubic lattices half-filled with localized particles interacting via the long-range Coulomb potential are investigated numerically. The temperature dependences of specific heat, mean staggered occupation, and…
Dipolar interactions govern the structure and dynamics of many soft-matter systems, from molecular to colloids assemblies. When dipole moments are induced by an external field, mutual interactions lead to a many-body magnetization response…