相关论文: Ionic force field optimization based on single-ion…
We calculate the interaction potential between two colloids immersed in an aqueous mixture containing salt near or above the critical temperature. We find an attractive interaction far from the coexistence curve due to the combination of…
In the present work, we study an electrolyte solution confined between planar surfaces with nonopatterned charged domains, which has been connected to a bulk ionic reservoir. The system is investigated through an improved Monte Carlo (MC)…
We derive a relationship for the electric field dependent ionic conductivity in terms of fluctuations of time integrated microscopic variables. We demonstrate this formalism with molecular dynamics simulations of solutions of differing…
Focused ion beams are indispensable tools in the semiconductor industry because of their ability to image and modify structures at the nanometer length scale. Here we report on performance predictions of a new type of focused ion beam based…
We calculate the ion distributions around an interface in fluid mixtures of highly polar and less polar fluids (water and oil) for two and three ion species. We take into account the solvation and image interactions between ions and…
Using periodic boundary conditions and a constant applied field, we have simulated current flow through an 8.125 Angstrom internal diameter, rigid, atomistic channel with polar walls in a rigid membrane using explicit ions and SPC/E water.…
We theoretically investigate electrostatic properties between two charged surfaces with a grafted polyelectrolyte layer in an aqueous electrolyte solution by using the Poisson-Boltzmann approach accounting for ion partitioning. In order to…
Phase transitions in polar binary mixtures can be drastically altered even by a small amount of salt. This is because the preferential solvation strongly depends on the ambient composition. Together with a summary of our research in this…
Compact, stable, and versatile laser-driven ion sources hold great promise for applications ranging from medicine to materials science and fundamental physics. While single-shot sources have demonstrated favorable beam properties, including…
The development of ultra-intense laser-based sources of high energy ions is an important goal, with a variety of potential applications. One of the barriers to achieving this goal is the need to maximize the conversion efficiency from laser…
Ion transport measurements are widely used as an indirect probe for various properties of confined electrolytes. It is generally assumed that the ion concentration in a nanoscale channel is equal to the ion concentration in the macroscopic…
Computing the solubility of crystals in a solvent using atomistic simulations is notoriously challenging due to the complexities and convergence issues associated with free-energy methods, as well as the slow equilibration in…
The erosion of chloride ions in concrete bridges will accelerate the corrosion of reinforcement, which is an important reason for the decline of bridge durability. The erosion process of chloride ion, especially deicing salt solution in…
We present a novel microfield approach for studying the dependence of the orientational polarization of the water in aqueous electrolyte solutions upon the salt concentration and temperature. The model takes into account the orientation of…
We propose a simple linear scaling expression in reciprocal space for evaluating the ion--electron potential of crystalline solids. The expression replaces the long-range ion--electron potential with an equivalent localized charge…
Magnetic separation has emerged as an eco-friendly and sustainable technique with applications in water purification, chemical separation, biochemical, medical, and mining. In this study, we present, a combined experimental and theoretical…
The propensity for ion-pairing can often dictate the thermodynamic and kinetic properties of electrolyte solutions. Fast and accurate estimates of ion-pairing can thus be extremely valuable for supplementing design and screening efforts for…
Electrostatic correlations and variable permittivity of electrolytes are essential for exploring many chemical and physical properties of interfaces in aqueous solutions. We propose a continuum electrostatic model for the treatment of these…
Surfaces are able to control physical-chemical processes in multi-component solution systems and, as such, find application in a wide range of technological devices. Understanding the structure, dynamics and thermodynamics of non-ideal…
Reliable force field (FF) is a central issue in successful prediction of physical chemical properties via computer simulations. Together with the original CL-P parameters, our force field fosters computational investigation of ionic…