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

Hydrophobic solid-water interfaces underpin processes in nanofluidics, electrochemistry, and energy technologies. Microscopic insights into these systems are often inferred from our understanding of the air-water interface, which is assumed…

Path-integral ab initio molecular dynamics (PI-AIMD) calculations have been employed to probe the nature of chloride ion solvation in aqueous solution. Nuclear quantum effects (NQEs) are shown to weaken hydrogen bonding between the chloride…

Low-frequency axial oscillations (5-50 kHz) stand out as a pervasive feature observed in many types of Hall thrusters. While it is widely recognized that the ionization effects play the central role in this mode, as manifested via the large…

We start by presenting physical arguments for the impossibility of perturbative thermalization leading to (non-viscous) Bjorken hydrodynamic description of heavy ion collisions. These arguments are complimentary to our more formal argument…

We report an accurate Monte Carlo calculation of the phase diagram and clustering properties of the restricted primitive model with non-additive hard-sphere diameters. At high density the positively non-additive fluid shows more clustering…

This paper organizes McMillan-Mayer theory, the potential distribution approach, and quasi-chemical theory to provide theory for the thermodynamic effects associated with longer spatial scales involving longer time scales, thus helping to…

We describe how the fast quasi-centroid molecular dynamics (f-QCMD) method can be applied to condensed phase systems by approximating the quasi-centroid potential of mean force as a sum of inter- and intra-molecular corrections to the…

Most properties of liquid water are determined by its hydrogen-bond network. Because forming an aqueous interface requires termination of this network, one might expect the molecular level properties of interfacial water to markedly differ…

We study the vapour-liquid phase behaviour of an ionic fluid confined in a random porous matrix formed by uncharged hard sphere particles. The ionic fluid is modelled as an equimolar binary mixture of oppositely charged equisized hard…

We study causal viscous hydrodynamics in the context of central relativistic heavy-ion collisions and provide details of a straightforward numerical algorithm to solve the hydrodynamic equations. It is shown that correlation functions of…

Despite the widespread use of zeolites in chemical industry, their formation process is not fully understood due to the complex and heterogeneous structure of traditional synthesis media. Hydrated silicate ionic liquids (HSILs) have been…

The baryon fraction of galaxy clusters is a powerful tool to inform on the cosmological parameters while the hot-gas fraction provides indications on the physics of the intracluster plasma and its interplay with the processes driving galaxy…

A gaussian distribution of binding energies, but conditioned to exploit generally available information on packing in liquids, provides a statistical-thermodynamic theory of liquid water that is structurally non-committal, molecularly…

We argue that isotropization and, consequently, thermalization of the system of gluons and quarks produced in an ultrarelativistic heavy ion collision does not follow from Feynman diagram analysis to any order in the coupling constant. We…

We investigate the convergence of quasi-particle energies for periodic systems to the thermodynamic limit using increasingly large simulation cells corresponding to increasingly dense integration meshes in reciprocal space. The…

The phase diagram of water harbours many mysteries: some of the phase boundaries are fuzzy, and the set of known stable phases may not be complete. Starting from liquid water and a comprehensive set of 50 ice structures, we compute the…

Water-in-salt electrolytes (WiSEs) are a class of super-concentrated electrolytes that have shown much promise in replacing organic electrolytes in lithium-ion batteries. At the extremely high salt concentrations of WiSEs, ionic association…

The development of Hydrated Silicate Ionic Liquids, which are hypo-hydrated room temperature melts of alkali silicates, has created new opportunities for synthesizing porous silicates. Their discovery also allows to reinterpret the role of…

We characterized the structural and dynamical properties of the quasi-liquid layer (QLL) at the surface of ice by molecular dynamics simulations with a thermodynamically consistent water model. Our simulations show that for three low-index…

Stimulated by the renewed interest and recent developments in semi-empirical quantum chemical (SQC) methods for noncovalent interactions, we examine the properties of liquid water at ambient conditions by means of molecular dynamics (MD)…