相关论文: Ion-water clusters, bulk medium effects, and ion h…

A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X$^-$, X = F-At) in water. This approach is based on electronic structure calculations combining the relativistic…

Most water in the universe may be superionic, and its thermodynamic and transport properties are crucial for planetary science but difficult to probe experimentally or theoretically. We use machine learning and free energy methods to…

A new modified Poisson-Boltzmann equation accounting for the finite size of the ions valid for realistic salt-free concentrated suspensions has been derived, extending the formalism developed for pure salt-free suspensions [Roa et al.,…

Hydroxide ion transport in anion-exchange membranes fundamentally limits the efficiency of alkaline water electrolysis for green hydrogen production, yet the atomic-scale transport mechanisms remain poorly understood due to the…

Correlated anion and cation motion can significantly reduce the overall ion conductivity in electrolytes versus the ideal conductivity calculated based on the diffusion constants alone. Using coarse-grained molecular dynamics simulations,…

I review recent developments in the field of relativistic hydrodynamics and its application to the bulk dynamics in heavy-ion collisions at the Relativistic Heavy- Ion Collider (RHIC) and the Large Hadron Collider (LHC). In particular, I…

The distribution of chemical elements in the hot intracluster medium (ICM) retains valuable information about the enrichment and star formation histories of galaxy clusters, and on the feedback and dynamical processes driving the evolution…

We present a hydrodynamic theory describing pair diffusion in systems with periodic boundary conditions, thereby generalizing earlier work on self-diffusion [D\"unweg and Kremer, J. Chem. Phys. 1993, 99, 6983-6997; Yeh and Hummer, J. Phys.…

The equation of state with light clusters for nuclear and stellar matter is determined using chemical equilibrium constants evaluated from the analysis of the recently published (Xe$+$Sn) heavy ion data, corresponding to three reactions…

Carbon dioxide hydrates are ice-like nonstoichiometric inclusion solid compounds with importance to global climate change, and gas transportation and storage. The thermodynamic and kinetic mechanisms that control carbon dioxide nucleation…

We have developed a molecular mean-field theory -- fourth-order Poisson-Nernst-Planck-Bikerman theory -- for modeling ionic and water flows in biological ion channels by treating ions and water molecules of any volume and shape with…

It is proposed that the rapid observed homogeneous nucleation of ice dust in a cold, weakly-ionized plasma depends on the formation of hydroxide (OH$^-$) by fast electrons impacting water molecules. These OH$^{-}$ ions attract neutral water…

Conventional lithium-ion batteries, and many next-generation technologies, rely on organic electrolytes with multiple solvents to achieve the desired physicochemical and interfacial properties. The complex interplay between these properties…

In this study, molecular dynamic simulations are employed to investigate the nucleation of NaCl crystal in solutions. According to the simulations, the dissolved behaviors of NaCl in water are dependent on ion concentrations. With…

Relativistic heavy-ion collisions suggest that low momentum regions of the observed particle spectra are thermal and hydrodynamic, while medium-high momentum regions are non-thermal and perturbative. In this study, I construct a…

We introduce an exactly solvable statistical-mechanical model of the hydration of non-polar compounds, based on grouping water molecules in clusters where hydrogen bonds and isotropic interactions occur; interactions between clusters are…

In collisionless astrophysical plasmas, turbulence mediates the partitioning of free energy among cascade channels and its dissipation into ion and electron heat. The resulting ion heating is often anisotropic, with ions observed to be…

We present a coupled Boltzmann and hydrodynamics approach to relativistic heavy ion reactions. This hybrid approach is based on the Ultra-relativistic Quantum Molecular Dynamics (UrQMD) transport approach with an intermediate hydrodynamical…

We present a family of alchemical perturbation potentials that enable the calculation of hydration free energies of small to medium-sized molecules in a concerted single alchemical coupling step instead of the commonly used sequence of two…

Ionic transport in nanopores or nanochannels is key to many cellular processes and is now being explored as a method for DNA/polymer sequencing and detection. Although apparently simple in its scope, the study of ionic dynamics in confined…