相关论文: Ion-water clusters, bulk medium effects, and ion h…
Ionic liquid ion sources are a promising technology that can be used for many applications from space propulsion to focused ion beam microetching. Ionic liquid ion sources produce ion beams by extracting single ions and metastable solvated…
Studying chemical reactions at very low temperatures is of importance for the understanding of fundamental physical and chemical processes. At very low energies, collisions are dominated by only a few partial waves. Thus, studies in this…
We investigate the properties of the intracluster medium (ICM) that forms within N-body/hydrodynamical simulations of galaxy clusters in a \LambdaCDM cosmology. When radiative cooling and a simple model for galactic feedback are included,…
In traditional hydrodynamic theories for ionic fluids, conservation of the mass and linear momentum is not properly taken care of. In this paper, we develop hydrodynamic theories for a viscous, ionic fluid of $N$ ionic species enforcing…
Within a microscopic statistical description of heavy ion collisions, we investigate the effect of the medium on the formation of light clusters. The dominant medium effects are self-energy corrections and Pauli blocking that produce the…
The hydration free energies of ions exhibit an approximately quadratic dependence on the ionic charge, as predicted by the Born model. We analyze this behavior using second-order perturbation theory. This provides effective methods to…
The phase diagram of ice Ih, II, and III is studied by a quasi-harmonic approximation. The results of this approach are compared to phase diagrams previously derived by thermodynamic integration using path integral and classical…
Recent developments in molecular theories and simulation of ions and polar molecules in water are reviewed. The hydration of imidazole and imidazolium solutes is used to exemplify the theoretical issues. The treatment of long-ranged…
The restricted primitive model with nonadditive hard-sphere diameters is shown to have interesting and peculiar clustering properties. We report accurate calculations of the cluster concentrations. Implementing efficient and ad hoc Monte…
Room temperature ionic liquids play an important role in many technological applications and a detailed understanding of their frontier molecular orbitals is required to optimize interfacial barriers, reactivity and stability with respect…
The onset of thermalization in heavy ion collisions in the weak coupling framework can be viewed as a transition from the initial state Color Glass Condensate dynamics, characterized by the energy density scaling like $\epsilon \sim 1/\tau$…
We study ion pair dissociation in water at ambient conditions using a combination of classical and ab initio approaches. The goal of this study is to disentangle the sources of discrepancy observed in computed potentials of mean force. In…
We study the importance of self-interaction errors in density functional approximations for various water-ion clusters. We have employed the Fermi-L\"owdin orbital self-interaction correction (FLOSIC) method in conjunction with LSDA, PBE,…
Over the past several years, numerous examples of X-ray cavities coincident with radio sources have been observed in so-called "cool core" clusters of galaxies. Motivated by these observations, we explore the evolution and the effect of…
We investigate a non-equilibrium ionization state and an electron-ion two-temperature structure of the intracluster medium (ICM) in merging galaxy clusters using a series of N-body and hydrodynamic simulations. Mergers with various sets of…
Dynamic fluctuations in hydrogen-bond network of water occur from femto- to nano-second timescale and provides insights into structural/dynamical aspects of water at ion-water interfaces. Employing terahertz spectroscopy assisted with…
The movement of ionic solutions is an essential part of biology and technology. Fluidics, from nano- to micro- to microfluidics, is a burgeoning area of technology which is all about the movement of ionic solutions, on various scales. Many…
A minimal model of ionic aggregation in concentrated ZnCl$_2$ is developed, guided by molecular dynamics simulations with a machine-learned potential. It explicitly incorporates solvent-site depletion, correlated chloride binding, and…
New experiments for water at the surface of proteins at very low temperature display intriguing dynamic behaviors. The extreme conditions of these experiments make it difficult to explore the wide range of thermodynamic state points needed…
The paper presents a model for liquid uranium dioxide, obtained by improving a simplified ionic model, previously adopted to describe the equation of state of this substance [1]. A "chemical picture" is used for liquid UO2 of stoichiometric…