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

An `ab initio' molecular dynamics simulation of a Na+ ion in aqueous solution is presented and discussed. The calculation treats a Na+ ion and 32 water molecules with periodic boundary conditions on a cubic volume determined by an estimate…

It is shown how traditional development of theories of fluids based upon the concept of physical clustering can be adapted to an alternative local clustering definition. The alternative definition can preserve a detailed valence description…

Spatial interaction effects between charge carriers in ionic systems play a sizable role beyond a classical Maxwellian description. We develop a nonlocal, two-fluid, hydrodynamic theory of charges and study ionic plasmon effects, i. e.…

By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…

We introduce a new scenario for heavy ion collisions that could solve the lingering problems associated with the so-called HBT puzzle. We postulate that the system starts expansion as the perfect quark-gluon fluid but close to freeze-out it…

Solvation of ions is ubiquitous on our planet. Solvated ions have a profound effect on the behavior of ionic solutions, which is crucial in nature and technology. Experimentally, ions have been classified into "structure makers" or…

In this article we address the three-dimensional modeling and simulation of biological ion channels using a continuum-based approach. Our multi-physics formulation self-consistently combines, to the best of our knowledge for the first time,…

We have used molecular simulation and methods of importance sampling to study the thermodynamics and kinetics of ionic charge separation at a liquid water-metal interface. We have considered this process using canonical examples of two…

Monte Carlo simulations using a hybrid quantum and classical mechanical potential were performed for crystal and amorphous-like HCl-water(n) clusters The subsystem composed by HCl and one water molecule was treated within Density Functional…

The features of heavy ion collisions that suggest the relevance of collective dynamics, as opposed to mere superpositions of nucleon-nucleon or even parton-parton collisions, are reviewed. The surprise of these studies is that bulk…

The phase behaviour of room-temperature ionic liquids (ILs) confined in disordered porous media is studied using a theoretical approach that combines an extension of scaled particle theory, Wertheim's thermodynamic perturbation theory, and…

In concentrated electrolytes with asymmetric or irregular ions, such as ionic liquids and solvent-in-salt electrolytes, ion association is more complicated than simple ion-pairing. Large branched aggregates can form at significant…

Recent molecular simulation and integral equation results alkali-halide ion pair potentials-of-mean-force in water are discussed. Dielectric model calculations are implemented to check that these models produce that characteristic structure…

Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…

We report a computational study of the structural and energetic properties of water clustersand singly-charged water cluster anions containing from 20 to 573 water molecules. We have used both a classical and a quantum description of the…

Ionic liquids are promising candidates for novel electrolytes as they possess large electrochemical and thermodynamic stability and offer a high degree of tunability. As purely-ionic electrolyte without neutral solvent they exhibit…

Using molecular dynamics simulations and methods of importance sampling, we study the thermodynamics and dynamics of sodium chloride in the aqueous premelting layer formed spontaneously at the interface between ice and its vapor. We uncover…

At 300-3000K and 1-500MPa, variations of relative contents for small water clusters (H2O)n (n=1~6) were calculated by using statistical mechanical methods. First, 9 kinds of small water clusters were selected and their structures were…

Ions in water are important in biology, from molecules to organs. Classically, ions in water are treated as ideal noninteracting particles in a perfect gas. Excess free energy of ion was zero. Mathematics was not available to deal…

The hydration free energy of a macromolecule is the central property of interest for understanding its distribution over conformations and its state of aggregation. Calculating the hydration free energy of a macromolecule in all-atom…