Related papers: Implicit solvation model for density-functional st…
We develop a semi-implicit algorithm for time-accurate simulation of the compressible Navier-Stokes equations, with special reference to wall-bounded flows. The method is based on linearization of the partial convective fluxes associated…
Solid/liquid interfaces control various processes of technological relevance in the process industry and many fundamental physicochemical phenomena. This work examines the link between the atomistic description of mass transfer at…
We address semigroup well-posedness for a linear, compressible viscous fluid interacting at its boundary with an elastic plate. We derive the model by linearizing the compressible Navier-Stokes equations about an arbitrary flow state, so…
A method of simulating the drying process of a soft matter solution with an implicit solvent model by moving the liquid-vapor interface is applied to various solution films and droplets. For a solution of a polymer and nanoparticles, we…
We present an extensive but concise review of our present understanding, largely based on theory and simulation work from our group, on the equilibrium behavior of solid surfaces and nanosystems close to the bulk melting point. In the first…
In this paper we consider the flow of two incompressible, viscous and immiscible fluids in a bounded domain, with different densities and viscosities. This model consists of a coupled system of Navier-Stokes and Mullins-Sekerka type parts,…
We determine the solvent mediated contribution to the effective potentials for model colloidal or nano- particles dispersed in a binary solvent that exhibits fluid-fluid phase separation. Using a simple density functional theory we…
In this paper, we present a novel approach to model the fluid/solid interaction forces in a direct solver of the Navier-Stokes equations based on the volume of fluid interface tracking method. The key ingredient of the model is the explicit…
Two-phase flow of two Newtonian incompressible viscous fluids with a soluble surfactant and different densities of the fluids can be modeled within the diffuse interface approach. We consider a Navier-Stokes/Cahn-Hilliard type system…
Thin-film-based nanoporous membrane technologies exploit evaporation to efficiently cool microscale and nanoscale electronic devices. At these scales, when domain sizes become comparable to the mean free path in the vapour, traditional…
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…
We discuss the applicability of a unified hyperbolic model for continuum fluid and solid mechanics to modeling non-Newtonian flows and in particular to modeling the stress-driven solid-fluid transformations in flows of viscoplastic fluids,…
The theory of interfacial properties in liquid-liquid or liquid-vapour systems is nearly 200 years old. The advent of computational tools has greatly advanced the field, mainly through the use of Molecular Dynamics simulations. Despite the…
We present the theory and implementation of a Poisson-Boltzmann implicit solvation model for electrolyte solutions. This model can be combined with arbitrary electronic structure methods that provide an accurate charge density of the…
Nanoscale design of surfaces and interfaces is essential for modern technologies like organic LEDs, batteries, fuel cells, superlubricating surfaces, and heterogeneous catalysis. However, these systems often exhibit complex surface…
In this work we present a multilayer shallow model to approximate the Navier-Stokes equations with hydrostatic pressure and the $\mu(I)$-rheology. The main advantages of this approximation are (i) the low cost associated with the numerical…
In the self-consistent continuum solvation (SCCS) approach ($\textit{J. Chem. Phys.}$ 136, 064102 (2012)), the analytical expressions of the local solute-solvent interface functions determine the interface function and dielectric function…
Understanding the behavior of confined water at liquid-solid interfaces is central to numerous physical, chemical, and biological processes, yet remains experimentally challenging. Here, we utilize shallow nitrogen-vacancy (NV) centers in…
Onset of vacuum arcing near a metal surface is often associated with nanoscale asperities, which may dynamically appear due to different processes ongoing in the surface and subsurface layers in the presence of high electric fields.…
Theoretical models for the liquid-vapor and metal-nonmetal transitions of alkali fluids are investigated. Mean-field models are considered first but shown to be inadequate. An alternate approach is then studied in which each statistical…