Related papers: Generalized Stillinger--David Potential
One important development in interaction potential models, or atomistic force fields, for molecular simulation is the inclusion of explicit polarisation, which represents the induction effects of charged or polar molecules on polarisable…
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…
A broad variety of liquids conform to density scaling: relaxation times expressed as a function of the ratio of temperature to density, the latter raised to a material constant {\gamma}. For atomic liquids interacting only through simple…
A transferable potential energy function for describing the interaction between water molecules is presented. The electrostatic interaction is described rigorously using a multipole expansion. Only one expansion center is used per molecule…
We apply the scattering approach to the Casimir interaction between two dielectric half-spaces separated by an electrolyte solution. We take the nonlocal electromagnetic response of the intervening medium into account, which results from…
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…
Diffraction of matter-waves is an important demonstration of the fact that objects in nature possess a mixture of particle-like and wave-like properties. Unlike in the case of light diffraction, matter-waves are subject to a vacuum-mediated…
A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field is based upon the model electron density of a hydrogen-like…
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…
The general form of the electrostatic potential around an arbitrarily charged colloid at an interface between a dielectric and a screening phase (such as air and water, respectively) is analyzed in terms of a multipole expansion. The…
We extend results developed by Chandler [J. Chem. Phys. 65, 2925 (1976)] for the dielectric constant of neutral site-site molecular models to mixtures of both charged and uncharged molecules. This provides a unified derivation connecting…
Water molecules are traditionally regarded as passive dielectric media in electrochemical systems. In this work, we challenge this conventional perspective using molecular dynamics simulations and theoretical analysis. We show that…
The non-relativistic static and dynamic dipole polarizabilities of hydrogen atom experiencing a cylindrical confinement are investigated. Two methods based on B-Splines are used for the computations of the energies and wavefunctions. The…
We investigate the time-dependent Casimir-Polder potential of a polarizable two-level atom placed near a surface of arbitrary material, after a sudden change in the parameters of the system. Different initial conditions are taken into…
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…
We show that the dipole-dipole interaction between two Rydberg atoms can give rise to long range molecules. The binding potential arises from two states that converge to different separated atom asymptotes. These states interact weakly at…
Intermolecular forces are modeled by means of a modified Lennard-Jones potential, introducing a distance of minimum approach, and the effect of intermolecular interactions is accounted for with a self consistent field of the Vlasov type. A…
We report simulated infrared spectra of deuterated water and ice using Car-Parrinello molecular dynamics with maximally localized Wannier functions. Experimental features are accurately reproduced within the harmonic approximation. By…
A number of simple pair interaction potentials of the carbon dioxide molecule are investigated and found to underestimate the magnitude of the second virial coefficient in the temperature interval 220 K to 448 K by up to 20%. Also the third…
Treating water as a linearly responding dielectric continuum on molecular length scales allows very simple estimates of solvation structure and thermodynamics for charged and polar solutes. While this approach can successfully account for…