Related papers: Simulating Van der Waals-interactions in water/hyd…
We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when using either plane-wave or atomic-orbital basis sets. In…
Solvent-mediated interactions emerge from complex mechanisms that depend on the solute structure, its wetting properties and the nature of the liquid. While numerous studies have focused on the two first influences, here, we compare results…
The Metropolis Monte Carlo algorithm with the Finite Element method applied to compute electrostatic interaction energy between charge densities is described in this work. By using the Finite Element method to integrate numerically the…
We report the first theoretical model for the alkali fluids which yields a liquid-vapor phase coexistence with the experimentally observed features and electrical conductivity estimates which are also in accord with observations. We have…
In conventional fluid mechanics, the chemical composition and thermodynamic state of a fluid-solid interface are not considered when establishing velocity-field boundary conditions. As a consequence, fluid simulations are usually not able…
The free energy of antiferroelectric liquid crystal which takes into account polar order explicitly is presented. Steric, van der Waals, piezoelectric and flexoelectric interactions to the nearest layers and dipolar electrostatic…
We calculate the van der Waals friction between two semi-infinite solids in normal relative motion and find a drastic difference in comparison with the parallel relative motion. The case of the good conductors is investigated in details…
Building on the Radon transform of the Vlasov-Poisson equations, a macroscopic fluid model for the coherent beam-beam interaction has been developed. It is shown that the Vlasov equation, expressed in action-angle variables, can be reduced…
Recent measurements of microsphere interactions in diverse media suggest that the standard dielectric-continuum models of solution-phase interactions are fundamentally incomplete. Experiments indicate that the interactions of charged…
Kinetically constrained models (KCMs) have gained much interest as models that assign the origins of interesting dynamic properties of supercooled liquids to dynamical facilitation mechanisms that have been revealed in many expreiments and…
While fluids near a solid surface are at the core of applications in energy storage/conversion, electrochemistry/electrowetting and adsorption/catalysis, their nanoscale behavior remains only partially deciphered. Beyond conventional…
We use a coarse-grained molecular dynamics simulation to investigate the interaction between neutral or charged nanoparticles (NPs) and a vesicle consisting of neutral and negatively charged lipids. We focus on the interaction strengths of…
Carbon-elastomer composites exhibit complex piezoresistive behaviour that cannot be fully explained by existing macroscopic or microstructural models. In this work, we introduce a network-based modelling methodology to explore the…
Path integral Monte Carlo simulations are applied to study dense atomic hydrogen in the regime where the protons form a Wigner crystal. The interaction of the protons with the degenerate electron gas is modeled by Thomas-Fermi screening,…
We study the effective interaction mediated by strongly coupled Coulomb fluids between dielectric surfaces carrying quenched, random monopolar charges with equal mean and variance, both when the Coulomb fluid consists only of mobile…
Monte Carlo simulations are widely employed to measure the physical properties of glass-forming liquids in thermal equilibrium. Combined with local Monte Carlo moves, the Metropolis algorithm can also be used to simulate the relaxation…
A local approximation for dynamic polarizability leads to a nonlocal functional for the long-range dispersion interaction energy via an imaginary-frequency integral. We analyze several local polarizability approximations and argue that the…
The present article provides an overview of the recent progress in the direct force measurements between individual pairs of colloidal particles in aqueous salt solutions. Results obtained by two different techniques are being highlighted,…
We develop a phenomenological vector model of polar liquids capable to describe aqueous interactions of macroscopic bodies. It is shown that a strong, long-range and orientationally dependent interaction between macroscopic objects appears…
Phase transitions of fluid mixtures of the type introduced by Stillinger and Helfand are studied using a continuum version of the invaded cluster algorithm. Particles of the same species do not interact, but particles of different types…