相关论文: A nonlocal and nonlinear implicit electrolyte mode…
We study, using Density Functional theory and Monte Carlo simulations, aqueous electrolyte solutions between charged infinite planar surfaces, in a contact with a bulk salt reservoir. In agreement with recent experimental observations [Z.…
We have developed an efficient and unconditionally energy-stable method for simulating droplet formation dynamics. Our approach involves a novel time-marching scheme based on the scalar auxiliary variable technique, specifically designed…
We consider a 1D-2V Vlasov-Fokker-Planck multi-species ionic description coupled to fluid electrons. We address temporal stiffness with implicit time stepping, suitably preconditioned. To address temperature disparity in time and space, we…
The molecular water structure at charged aqueous interfaces is shaped by interfacial electric fields, which can induce significant anisotropy in the molecular orientations extending over nanometer-scale distances. Despite great relevance,…
The Navier-Stokes-Voigt (NSV) model of viscoelastic incompressible fluid has been recently proposed as a regularization of the 3D Navier-Stokes equations for the purpose of direct numerical simulations. In this work we investigate its…
A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X$^-$, X = F-At) in water. This approach is based on electronic structure calculations combining the relativistic…
A reliable model of viscosity in liquids using a dual liquid model framework is developed. The analytical expression arrived at exhibits the correct T-dependence Arrhenius-like. It is compared with the values of viscosity for water with…
This paper first reviews the shoving model for the non-Arrhenius viscosity of viscous liquids. According to this model the main contribution to the activation energy of a flow event is the energy needed for molecules to shove aside the…
In recent years, a new method for experimental nonlinear modal analysis has been developed, which is based on the extended periodic motion concept. The method is well suited to experimentally obtain amplitude-dependent modal properties…
We consider a class of nonconvex energy functionals that lies in the framework of the peridynamics model of continuum mechanics. The energy densities are functions of a nonlocal strain that describes deformation based on pairwise…
We develop an inertial coupling method for modeling the dynamics of point-like 'blob' particles immersed in an incompressible fluid, generalizing previous work for compressible fluids. The coupling consistently includes excess (positive or…
The paper presents a new type of weakly nonlinear two-scale model of inflatable periodic poroelastic structures saturated by Newtonian fluids. The periodic microstructures incorporate fluid inclusions connected to the fluid channels by…
We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables the construction of accurate and computationally efficient…
For the structure of the thin electrical double layer~(EDL) and the property related to the EDL capacitance, we analyze boundary layer solutions (corresponding to the electrostatic potential) of a non-local elliptic equation which is a…
Finding informative low-dimensional descriptions of high-dimensional simulation data (like the ones arising in molecular dynamics or kinetic Monte Carlo simulations of physical and chemical processes) is crucial to understanding physical…
We extend a non local and non covariant version of the Thirring model in order to describe a many-body system with backward and umklapp scattering processes. We express the vacuum to vacuum functional in terms of a non trivial fermionic…
The ongoing scientific interest in the properties and structure of electric double layers (EDLs) stems from their pivotal role in (super)capacitive energy storage, energy harvesting, and water treatment technologies. Classical density…
Phenomena taking place in capacitively coupled plasmas with large electrodes and driven at very high frequencies are studied numerically utilizing a novel energy- and charge-conserving implicit fully electromagnetic particle-in-cell / Monte…
Three models for nonlocal electron thermal transport are here compared against Vlasov-Fokker-Planck (VFP) codes to assess their accuracy in situations relevant to both inertial fusion hohlraums and tokamak scrape-off layers. The models…
We construct a new phase-field model for the solvation of charged molecules with a variational implicit solvent. Our phase-field free-energy functional includes the surface energy, solute-solvent van der Waals dispersion energy, and…