相关论文: Molecular dynamics and continuum analyses of the e…
Kinetics of dislocations is studied by means of computer simulation during intensive plastic deformation. The dynamical effect in the form of soliton-like wave of sharply disrupted interparticle bonds is observed. Along with it, micropores…
In recent years, constant applied potential molecular dynamics has allowed to study the structure and dynamics of the electrochemical double-layer of a large variety of nanoscale capacitors. Nevertheless it remained impossible to simulate…
The lattice fluid model of the system with short range and long range Coulomb interactions is suggested. In the framework of the collective variables method, the screening of the Coulomb interactions in the bulk is considered. It is shown…
The dewetting of thin nanofilms is significantly impacted by thermal fluctuations, liquid-solid slip, and disjoining pressure, which can be described by lubrication equations augmented by appropriately scaled noise terms, known as…
We report a molecularly-augmented continuum-based computational model of dynamic wetting and apply it to the displacement of an externally-driven liquid plug between two partially-wetted parallel plates. The results closely follow those…
By combining methods of kinetic and density functional theory, we present a description of molecular fluids which accounts for their microscopic structure and thermodynamic properties as well as for the hydrodynamic behavior. We focus on…
We have explored the phase behavior of a set of water-like models in slit pores of nanoscopic dimensions. The interaction between water and pore walls mimics the graphite surface. A version of density functional method is used as…
Possible mechanisms of overlimiting current in unsupported electrolytes, exceeding diffusion limitation, have been intensely studied for their fundamental significance and applications to desalination, separations, sensing, and energy…
Thermo-osmotic flows - flows generated in micro and nanofluidic systems by thermal gradients - could provide an alternative approach to harvest waste heat. However, such use would require massive thermo-osmotic flows, which are up to now…
The zero temperature response of an interacting electron liquid to a time-dependent vector potential of wave vector q and frequency w such that q << q_F, qv_F<< w << E_F/hbar (where q_F, v_F and E_F are the Fermi wavevector, velocity and…
The influence of the texture of a hydrophobic surface on the electro-osmotic slip of the second kind and the electrokinetic instability near charge-selective surfaces (permselective membranes, electrodes, or systems of micro- and…
Motivated by recent experiments, we present a theoretical investigation of how the electro-osmotic flow occurring in a capillary is modified when its charged surfaces are coated by charged polymers. The theoretical treatment is based on a…
Ab initio modeling of electrochemical systems is becoming a key tool for understanding and predicting electrochemical behavior. Development and careful benchmarking of computational electrochemical methods are essential to ensure their…
An analytical description of the interface motion of a collapsing nanometer-sized spherical cavity in water is presented by a modification of the Rayleigh-Plesset equation in conjunction with explicit solvent molecular dynamics simulations.…
We present a simple description on the electrophoretic dynamics of polyelectrolytes going through designed channels with narrow constrictions of slit geometry. By analyzing rheological behaviours of the stuck chain, which is coupled to the…
We consider flow-structure interactions modeled by a modified wave equation coupled at an interface with equations of nonlinear elasticity. Both subsonic and supersonic flow velocities are treated with Neumann type flow conditions, and a…
We investigate the slip boundary condition for single-phase flow past a chemically patterned surface. Molecular dynamics (MD) simulations show that modulation of fluid-solid interaction along a chemically patterned surface induces a lateral…
A molecular-dynamics type simulation method, which is suitable for investigating the dewetting dynamics of thin and viscous liquid layers, is discussed. The efficiency of the method is exemplified by studying a two-parameter depinning-like…
Many engineering and environmental surfaces exhibit spatial heterogeneity in the spanwise direction and encompass multiple surface length scales. When the dominant spanwise length scale is on the order of the largest flow scales (e.g., the…
Electroosmotic flow (EOF) through nanoporous membranes has broad applications in micro- and nanofluidic systems, particularly in biomedical diagnostics and chemical analysis. The use of short nanopores enables high fluid flux, and the…