相关论文: Strontium and Barium in Aqueous Solution and a Pot…

The authors use ab initio molecular dynamics and the density functional theory+U (DFT+U) method to compute the hydration environment of the manganese ion in manganese (II) and manganese (III) porphines (MnP) dispersed in liquid water. These…

BaCe$_{0.25}$Mn$_{0.75}$O$_{3-\delta}$ (BCM), a non-stoichiometric oxide closely resembling a perovskite crystal structure, has recently emerged as a prospective contender for application in renewable energy harvesting by solar…

Molecular dynamics simulations of water with both multi-Kr and single Kr atomic solutes are carried out to implement quasi-chemical theory evaluation of the hydration free energy of Kr(aq). This approach obtains free energy differences…

Graphene nanochannels are relevant for their possible applications, as in water purification, and for the challenge of understanding how they change the properties of confined liquids. Here, we use all-atom molecular dynamics simulations to…

Protons at the water/vapor interface are relevant for atmospheric and environmental processes, yet to characterize their surface affinity on the quantitative level is still challenging. Here we utilize phase-sensitive sum-frequency…

Underground storage of hydrogen and ammonia in geological formations is essential for renewable energy integration, but salt precipitation during gas injection may threaten storage performance. While extensively studied for CO2 systems,…

AC and DC electrical measurements between 273 and 800 K were used to characterize the electrical conductivity of Al_2 O_3:Mg single crystals containing [Mg]^{0} center. At low fields contacts are blocking. At high fields, electrical current…

We theoretically investigate the ground-state properties of a molecular para-hydrogen (p-H2) film in which crystallization is energetically frustrated by embedding sodium (Na) atoms periodically distributed in a triangular lattice. In order…

Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particular, the ability to decompose the solvation free energy into…

One prominent structural feature of ionic liquids near surfaces is formation of alternating layers of anions and cations. However, how this layering responds to applied potential is poorly understood. We focus on the structure of…

There has been tremendous experimental progress in the last decade in identifying the structure and function of biological pores (ion channels) and fabricating synthetic pores. Despite this progress, many questions still remain about the…

The HO$^-$(aq) ion participates in myriad aqueous phase chemical processes of biological and chemical interest. A molecularly valid description of its hydration state, currently poorly understood, is a natural prerequisite to modeling…

Using the pseudopotential density functional method, we find that a Be atom on a nanostructure with H2 molecules forms a Be-dihydrogen complex through the hybridization of the Be s or p orbits with the H2 sigma orbits and the binding energy…

The London penetration depth was measured in optimally doped Ba0.6K0.4Fe2As2 crystals, with and without columnar defects produced by 1.4 GeV 208Pb irradiation. The low temperature behavior of unirradiated samples was consistent with a fully…

Tunneling measurements are performed on Ca-rich single crystals of Bi2Sr2CaCu2O8+d (Bi2212), with various oxygen doping levels, using a novel point contact method. At 4.2 K, SIN and SIS tunnel junctions are obtained with well-defined…

First-principles DFT calculations on the hydrides Ca2NiH6, Sr2NiH6, and Ba2NiH6 reveal key thermodynamic properties. These compounds exhibit increasing entropy and heat capacity with temperature, and are thermodynamically stable at elevated…

In the quest of finding novel and efficient batteries, a great interest has raised in K-based honeycomb layer oxide materials both for their fundamental properties and potential applications. A key issue in the realization of efficient…

To shed new light on the mechanism of superconductivity in sodium cobalt oxide bilayer-hydrate (BLH), we perform a density functional calculation with full structure optimization for BLH and its related nonsuperconducting phase, monolayer…

Since the pioneering works of Pethig, Grant and Wuthrich on protein hydration layer, many studies have been devoted to find out if there are any general and universal characteristic features that can distinguish water molecules inside the…

The equilibrium between hydrated and hydrolysed forms of CO2 in water is central to a multitude of processes in geology, oceanography and biology. Chemistry of the carbonate system is well understood in bulk solution, however processes such…