Related papers: Equilibrium solvation in quadrupolar solvents
Equilibrium molecular dynamics simulation and the Green-Kubo formalism were used to calculate self-diffusion coefficient, shear viscosity,and thermal conductivity for 30 different quadrupolar two-center Lennard-Jones fluids along the bubble…
Starting from the Maxwell's equations and without resort to the paraxial approximation, we derive equations describing stationary (1+1)-dimensional beams propagating at an arbitrary direction in an optical crystal with cubic symmetry and…
We study the thermodynamic behavior of nonpolar liquid mixtures in the vicinity of curved charged objects, such as electrodes or charged colloids. For small enough charge on the object, or equivalently, small potential, the…
This paper shows how mesoscopic nonequilibrium thermodynamics can be applied to condensation and evaporation. By extending the normal set of thermodynamic variables with two internal variables, we are able to give a new theoretical…
For many chemical processes the accurate description of solvent effects are vitally important. Here, we describe a hybrid ansatz for the explicit quantum mechanical description of solute-solvent and solvent-solvent interactions based on…
A microscopic model of adsorption in cluster forming systems with competing interaction is considered. The adsorption process is described by the master equation and modelled by a kinetic Monte Carlo method. The evolution of the particle…
We propose a new model for estimating the free energy of forming a molecular cavity in a solvent, by assuming this energy is dominated by the electrostatic energy associated with creating the static (interface) potential inside the cavity.…
In this contribution, we investigate the interaction between electric and magnetic fields with an electric quadrupole moment of a spinless particle moving in an elastic medium which has a topological defect (screw dislocation). By…
Integral equation theory of molecular liquids based on statistical mechanics is quite promising as an essential part of multiscale methodology for chemical and biomolecular nanosystems in solution. Beginning with a molecular interaction…
Complete and physically adequate analytical and semi-analytical solutions have been obtained using a practical dimensionless form of kinetic equation assuming azimuthal symmetry and Maxwellian distributions of target plasma species.…
We have studied the possible existence of a supersolid phase of a two-dimensional dipolar crystal using quantum Monte Carlo methods at zero temperature. Our results show that the commensurate solid is not a supersolid in the thermodynamic…
We investigate electric-field effects in dilute electrolytes with nonlinear polarization. As a first example of such systems, we add a dipolar component with a relatively large dipole moment $\mu_0$ to an aqueous electrolyte. As a second…
A brief review is presented of the scaling of complex fluids, polymers and polyelectrolytes in solution and in confined geometry, in thermodynamical, structural and rheology properties using equilibrium and nonequilibrium dissipative…
We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…
Delivering the full benefits of first principles calculations to battery materials demands the development of accurate and computationally-efficient electronic structure methods that incorporate the effects of the electrolyte environment…
A class of fourth--order neutral type difference equations with quasidifferences and deviating arguments is considered. Our approach is based on studying the considered equation as a system of a four--dimensional difference system. The…
Understanding the behavior of biomolecules such as proteins requires understanding the critical influence of the surrounding fluid (solvent) environment--water with mobile salt ions such as sodium. Unfortunately, for many studies, fully…
We investigate stress-energy tensors constructed from the delta function on a worldline. We concentrate on quadrupoles as they make an excellent model for the dominant source of gravitational waves and have significant novel features.…
The equilibrium properties of particles adsorption is investigated theoretically. The model relies on a free energy formulation which allows to generalize the Maxwell-Boltzmann description to solutions for which the bulk volume fraction of…
We study the weak solvability of a nonlinearly coupled system of parabolic and pseudo-parabolic equations describing the interplay between mechanics, chemical reactions, diffusion and flow in a mixture theory framework. Our approach relies…