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A robust method to handle vacuum and near vacuum regions in hybrid simulations for space and astrophysical plasmas is presented. The conventional hybrid simulation model dealing with kinetic ions and a massless charge-neutralizing electron…
Following requirements of the plasma processing industry for increasing throughput, capacitively coupled plasma reactors with large area electrodes driving by very high frequency sources have been proposed. However, such reactors with…
A diffuse interface (phase field) model for an electrochemical system is developed. We describe the minimal set of components needed to model an electrochemical interface and present a variational derivation of the governing equations. With…
A better understanding of interfacial mechanisms is needed to improve the performances of electrochemical devices. Yet, simulating an electrode surface at fixed electrolyte composition remains a challenge. Here we apply a finite electric…
Physical mechanisms of the interaction of cold plasmas with organic surfaces are discussed. Trapping of plasma ions by the CH2 groups of polymer surfaces resulting in their electrical charging is treated. Polyethylene surfaces were exposed…
Most of our current understanding of phase separation is based on ideas that disregard correlaions. Here we illuminate unexpected effects of correlations on the structure and thermodynamics of interfaces and in turn phase separation, which…
The nucleation of gas hydrates is of great interest in flow assurance, global energy demand, and carbon capture and storage. A complex molecular understanding is critical to control hydrate nucleation and growth in the context of potential…
We present path integral Monte Carlo simulation results for the equation of state of solid parahydrogen between $ 0.024 \, {\r{A}}^{-3} $ and $ 0.1 \, {\r{A}}^{-3} $ at $ T = 4.2 \, $ K. The simulations are performed using non-additive…
Lattice Boltzmann simulations of liquid-gas systems are believed to be restricted to modest density ratios of less than 10. In this article we show that reducing the speed of sound and, just as importantly, the interfacial contributions to…
Thermophysical properties of hydrogen, helium, and hydrogen-helium mixtures have been investigated in the warm dense matter regime at electron number densities ranging from $6.02\times10^{29}\sim2.41\times10^{30}$/m$^{3}$ and temperatures…
Evidence for capillary waves at a liquid/vapor interface are presented from extensive molecular dynamics simulations of a system containing up to 1.24 million Lennard-Jones particles. Careful measurements show that the total interfacial…
Calculations are carried out for the energy accommodation coefficient at a gas-surface interface using a recently developed classical mechanical theory of atom-surface collisions that includes both direct scattering and trapping-desorption…
The results of molecular dynamics simulations of the properties of water in an aqueous ionic solution close to an interface with a model metallic electrode are described. In the simulations the electrode behaves as an ideally polarizable…
Elasticity theory provides an accurate description of the long-wavelength vibrational dynamics of homogeneous crystalline solids, and with supplemental boundary conditions on the displacement field can also be applied to abrupt…
Although numerical simulations of rheological measurements typically focus on homogeneous systems, heterogeneity can profoundly impact material properties. We report on the rheological properties of a suspension of two-dimensional…
We investigate active electrolytes within the mean-field level of description. The focus is on how the double-layer structure of passive, thermalized charges is affected by active dynamics of all constituting ions. One feature of active…
Multiphase flows are commonly found in chemical engineering processes such as distillation columns, bubble columns, fluidized beds and heat exchangers. The physical boundaries of domains in numerical simulations of multiphase flows are…
In this study we try to answer the qustion : What happens when explicit constraints are introduced such that the low energy, long wavelength modes of a system are unavailable ? This question has assumed some importance in recent years due…
There are various methods for modeling phase transformations in materials science, including general classes of phase-field methods and reactive diffusion methodologies, which most importantly differ in their treatment of interface energy.…
In this Letter, we present a simple model of aqueous interfacial molecular structure and we use this model to isolate the effects of hydrogen bonding on the dielectric properties of the liquid water-vapor interface. By comparing this model…