The effective solvent-mediated potentials for Na(+) and Cl(-) ions in aqueous solution were calculated in a wide range of temperatures from 0 to 100 °C. The potentials have been determined using the inverse Monte Carlo approach, from the ion-ion radial distribution functions computed in 50 ns molecular dynamics simulations of ions and explicit water molecules. We further separated the effective...

In this article we develop an effective medium model to characterize the electron wave propagation in graphene based nanostructures with electrostatic and magnetic vector potentials imposed on their surface. We use a numerical algorithm determine parameters of heterostructure calculate electronic band structure system. apply our formalism analyze superlattices solely potential reveal that respo...

Theories of solvation free energies often involve electrostatic potentials at the position of a solute charge. Simulation calculations that apply cutoffs and periodic boundary conditions based on molecular centers result in centerdependent contributions to electrostatic energies due to a systematic sorting of charges in radial shells. This sorting of charges induces a surface-charge density at ...

We introduce a method for obtaining atomic point-charges that yield accurate representations of the electrostatic potentials (ESP) of large systems. The method relies on a decomposition of the density and subsequent projection of the multipole moments of the density components onto neighbouring atomic sites. The resulting local multipole-derived charges (LMDCs) are well-defined, do not require ...

Two-dimensional dispersions of colloidal particles with a range of surface chemistries and electrostatic potentials are characterized under a series of solution ionic strengths. A combination of optical imaging techniques are employed to monitor both the colloid structure and the electrostatic surface potential of individual particles in situ. We find that like-charge multiparticle interactions...

In this paper, the stability of a functionally graded magneto-electro-elastic (FG-MEE) micro-beam under actuation of electrostatic pressure is studied. For this purpose Euler-Bernoulli beam theory and constitutive relations for magneto-electro-elastic (MEE) materials have been used. We have supposed that material properties vary exponentially along the thickness direction of the micro-beam. Gov...