Related papers: Modelling of potentials for interparticle interact…
The molecular electrostatic potential (MEP) is a key quantity for describing and predicting intermolecular and ion-molecule interactions. Here, we assess the ability of machine-learning (ML) models to infer the MEP, based on the equivariant…
The particles of electrorheological fluids can be modelled as dielectric spheres (DS) immersed in a continuum dielectric. When an external field is applied, polarization charges are induced on the surfaces of the spheres and can be…
We investigate the phase behaviour of a system of particles interacting through the exp-6 pair potential, a model interaction that is appropriate to describe effective interatomic forces under high compression. The soft-repulsive component…
In this paper we formulate a nonlocal density functional theory of inhomogeneous water. We model a water molecule as a couple of oppositely charged sites. The negatively charged sites interact with each other through the Lennard-Jones…
Nonmagnetic spheres confined in a ferrofluid layer (magnetic holes) present dipolar interactions when an external magnetic field is exerted. The interaction potential of a microsphere pair is derived analytically, with a precise care for…
We consider potential-based interactions between beams (or fibers) and shells (or membranes) using a coarse-grained approach with focus on van der Waals attraction and steric repulsion. The involved 6D integral over volumes of a beam and a…
We study the effect of the so-called ion potential or non-kinetic energies of bombarding ions during ionized physical vapor deposition of Cu using molecular dynamics simulations. In particular we focus on low energy HiPIMS deposition, in…
The interaction of electrically charged particles in a dilute gas of point--like magnetic dipoles is studied. We show that the interaction potential at small distances has a linear piece due to overlap of the dipole clouds gathered near…
We construct a boundary integral representation for the low-Reynolds-number flow in a channel in the presence of freely-suspended particles (or droplets) of arbitrary size and shape. We demonstrate that lubrication theory holds away from…
A model of polar fluid is studied theoretically. The interaction potential, in addition to dipole-dipole term, possesses a dispersion contribution of the van der Waals-London form. It is found that when the dispersion force is comparable to…
Environmental molecular beam experiments are used to examine water interactions with liquid methanol films at temperatures from 170 K to 190 K. We find that water molecules with 0.32 eV incident kinetic energy are efficiently trapped by the…
In this thesis we study the lateral electrostatic interaction between a pair of non-identical, moderately charged colloidal particles trapped at an electrolyte interface in the limit of short inter-particle separations. Using a simplified…
Rydberg atoms and beams of ultracold polar molecules have become highly useful experimental tools in recent years. There is therefore a need for accessible calculations of interaction potentials between such particles and nearby surfaces…
The interaction of an electron with a local static charge distribution (e.g., an atom or molecule) is dominated at large distances by the radial 1/r Coulomb potential. The second order effect comes from the non-central electric dipole…
The stiff equation of state (EoS) giving the neutron-star mass of $2M_{\odot}$ suggests the existence of strongly repulsive many-body effect (MBE) not only in nucleon channels but also in hyperonic ones. As a specific model for MBE, the…
The coefficients of interatomic potential of simple form Exp-6 for neon are obtained. Repulsive part is calculated ab-initio in the Hartree-Fock approximation using the basis of atomic orbitals orthogonalized exactly on different lattice…
Evaluating accessible conformational space is computationally expensive and thermal motions are partly neglected in computer models of molecular interactions. This produces error into the estimates of binding strength. We introduce a method…
We consider binary mixtures of soft repulsive spherical particles and calculate the depletion interaction between two big spheres mediated by the fluid of small spheres, using different theoretical and simulation methods. The validity of…
Using the general expressions for level shifts obtained from the master equation for a small system interacting with a large one considered as a reservoir, we calculate the dispersive potentials between an atom and a wall in the dipole…
An analytical framework is proposed to describe the elasticity, viscosity and fragility of metallic glasses in relation to their atomic-level structure and the effective interatomic interaction. The bottom-up approach starts with forming an…