Related papers: Theory of Electronic Relaxation in solution with u…
Using density functional theory with the generalized gradient approximation and ultra-soft pseudo-potentials, we have calculated structural relaxations of the Cu(532) surface which contains steps and kinks. We find the relaxation pattern to…
We present a general formalism able to derive the kinetic equations of polymer dynamics. It is based on the application of nonequilibrium thermodynamics to analyze the irreversible processes taking place in the conformational space of the…
We analyze the dynamics of concentrated polymer solutions modeled by a 2D Smoluchowski equation. We describe the long time behavior of the polymer suspensions in a fluid. When the flow influence is neglected the equation has a gradient…
A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of…
Numerically simulating deformations in thin elastic sheets is a challenging problem in computational mechanics due to destabilizing compressive stresses that result in wrinkling. Determining the location, structure, and evolution of…
We developed an analytical theoretical method to determine the microscopical structure of weakly to moderately sheared colloidal suspensions in dilute conditions. The microstructure is described by the static structure factor, obtained by…
We make use of continuum elasticity theory to investigate the collective modes that propagate along the edge of a two-dimensional electron liquid or crystal in a magnetic field. An exact solution of the equations of motion is obtained with…
In this paper we propose a nonlinear elasticity model of macromolecular conformational change (deformation) induced by electrostatic forces generated by an implicit solvation model. The Poisson-Boltzmann equation for the electrostatic…
The Smoluchowski coagulation-diffusion PDE is a system of partial differential equations modelling the evolution in time of mass-bearing Brownian particles which are subject to short-range pairwise coagulation. This survey presents a fairly…
Empirical observations show that turbulence exhibits a broad range of scaling exponents, characterizing how the velocity gradients diverge in the inviscid limit. These exponents are thought to be linked to singular solutions of the Euler…
We propose a generalisation of molecular density functional theory to describe inhomogeneous solvent mixture, with the objective of modelling electrolytic solutions. Two electrolytic models are presented, both within the HNC approximation.…
We present a method to determine the equilibrium geometry of large atomistic systems with linear scaling. It is based on a separate treatment of long and short wavelength components of the forces. While the rapidly varying part is handled…
Porous electrodes{made of hierarchically nanostructured materials{are omnipresent in various electrochemical energy technologies from batteries and supercapacitors to sensors and electrocatalysis. Modeling the system-level macroscopic…
Density functional theory is used to describe electrolyte solutions in contact with electrodes of planar or spherical shape. For the electrolyte solutions we consider the so-called civilized model, in which all species present are treated…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
The electron energy distribution function (EEDF) in low-temperature plasmas exhibits features not fully captured by classical collisional models, particularly across the transition from kinetic to hydrodynamic regimes. This work attributes…
The relaxation of temperatures and velocities of the components of a quasi-equilibrium two-component homogeneous completely ionized plasma is investigated on the basis of a generalization of the Chapman-Enskog method applied to the Landau…
The free motion of charged colloids within ionic solutions and in the vicinity of charged boundaries, is a phenomenon that occurs in various natural, biological and industrial settings. Here, we develop an electrohydrodynamic lubrication…
A fundamental and intrinsic property of any device or natural system is its relaxation time relax, which is the time it takes to return to equilibrium after the sudden change of a control parameter [1]. Reducing $tau$ relax , is frequently…
We introduce a simple and efficient model to describe the potential energy surface of lithium diffusing in a solid-state ionic conductor. First, we assume that the Li atoms are fully ionized and we neglect the weak dependence of the…