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A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…
We numerically study the dynamic behavior under a symmetric shear flow of selected examples of concentrated phase emulsions with multi-core morphology confined within a microfluidic channel. A variety of new nonequilibrium steady states is…
A mesoscopic colloid model is developed in which a spherical colloid is represented by many interacting sites on its surface. The hydrodynamic interactions with thermal fluctuations are taken accounts in full using Dissipative Particle…
The dynamics of electrons in the presence of a positive ion is considered for conditions of weak electron-electron couping but strong electron-ion coupling. The equilibrium electron density and electric field time correlation functions are…
Molecular dynamics simulation study based on the EAM potential is carried out to investigate the effect of pressure on the rapid solidification of Aluminum. The radial distribution function is used to characterize the structure of the Al…
A wide range of electrochemical reactions of practical importance occur at the interface between a semiconductor and an electrolyte. We present an embedded density-functional theory method using the recently released self-consistent…
The electro-osmotic flow (EOF) in a neutral system consisting of an aqueous NaCl solution confined in a nanochannel with two parallel Molybdenum disulfide ($\textrm{MoS}_{\textrm{2}}$) walls and in the presence of an external electric field…
Understanding concentrated electrolytes requires a theory that spans local hydration and mesoscale interfacial assembly. We present an integrated workflow-SCOPE-that combines (i) enhanced sampling focused on a single Li+ ion, (ii)…
We study the response of single nanosized spherical colloids in electrolyte solution to an alternating electric field (AC field) by computer simulations. We use a coarse-grained mesoscopic simulation approach that accounts in full for…
Even though nucleation is ubiquitous in different science and engineering problems, investigating nucleation is extremely difficult due to the complicated ranges of time and length scales involved. In this work, we simulate NaCl nucleation…
Solvation effect might have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum neglecting the role of the solvent or using continuum solvent model ignoring its…
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…
The relaxation dynamics of superexcited superfluid He nanodroplets is thoroughly investigated by means of extreme-ultraviolet (XUV) femtosecond electron and ion spectroscopy complemented by time-dependent density functional theory (TDDFT).…
Development of QED cascades in a standing electromagnetic wave for circular and linear polarizations is simulated numerically with a 3D PIC-MC code. It is demonstrated that for the same laser energy the number of particles produced in a…
Monte Carlo simulations using a hybrid quantum and classical mechanical potential were performed for crystal and amorphous-like HCl-water(n) clusters The subsystem composed by HCl and one water molecule was treated within Density Functional…
Electrokinetic flows of an aqueous NaCl solution in nanochannels with negatively charged surfaces are studied using molecular dynamics (MD) simulations. The four transport coefficients that characterise the response to weak electric and…
A self-consistent particle-in-cell simulation study is performed to investigate the effect of driving frequency on the electric field non-linearity, electron heating mechanism and electron energy distribution function (EEDF) in a low…
Monte Carlo simulations have been performed for aqueous charged colloidal suspensions as a function of charge density on the particles and salt concentration. We vary the charge density in our simulations over a range where a reentrant…
In this paper a spatially resolved, fully self-consistent SSC model is presented. The observable spectral energy distribution (SED) evolves entirely from a low energetic delta distribution of injected electrons by means of the implemented…
Using super-heterodyne Doppler velocimetry with multiple scattering correction, we extend the opti-cally accessible range of concentrations in experiments on colloidal electro-kinetics. We here meas-ured the electro-phoretic mobility and…