相关论文: Ion pairing in model electrolytes: A study via thr…

Polyelectrolyte (PE) brushes are widely used in biomaterials and nanotechnology to regulate surface properties and interactions. Here, we apply the electrostatic correlation augmented self-consistent field theory to investigate the…

Long-range ion induced water-water correlations were recently observed in femtosecond elastic second harmonic scattering experiments of electrolyte solutions. To further the qualitative understanding of these correlations, we derive an…

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…

Approximate theories for the restricted primitive model electrolyte are compared in the light of Totsuji's lower bound for the energy (an improvement over Onsager's), Gillan's upper bound for the free energy, and thermal stability…

The widely used Doyler-Fuller-Newman (DFN) model for lithium-ion batteries is too computationally expensive for certain applications, which has motivated the appearance of a plethora of simpler models. These models are usually posed in an…

An important question in understanding the structure of ionic liquids is whether ions are truly "free" and mobile which would correspond to a concentrated ionic melt, or are rather "bound" in ion pairs, that is a liquid of ion pairs with a…

Aims. Determination of K- and L-shell cross sections of the carbon atom and ions using the modified relativistic binary encounter Bethe (MRBEB) method, a simple analytical scheme based on one atomic parameter that allows determining…

We discuss the design and optimisation of two types of junctions between surface-electrode radiofrequency ion-trap arrays that enable the integration of experiments with sympathetically cooled molecular ions on a monolithic chip device. A…

Within the framework of a functional integral formalism incorporating ionic charge and hard-core (HC) interactions on an equal footing, we formulate a unified theory of equilibrium thermodynamics and ion association in charged solutions.…

Complex plasma mixtures with three or more components are often encountered in astrophysics or in inertial confinement fusion (ICF) experiments. For mixtures containing species with large differences in atomic number Z, the modeling needs…

This paper explores the potential for spin-triplet superconductivity in molecular beam epitaxy grown PbTe/SnTe semiconductor heterostructures. We present convincing evidence for spin-triplet pairing by soft point-contact spectroscopy…

Electron-electron interactions in topological p-n junctions consisting of vertically stacked topological insulators are investigated. n-type Bi2Te3 and p-type Sb2Te3 of varying relative thicknesses are deposited using molecular beam epitaxy…

Core-polarization interactions are investigated in low-energy electron elastic scattering from the atoms In,Sn,Eu,Au and At through the calculation of their electron affinities. The complex angular momentum method wherein is embedded the…

With a classical ensemble model that including electron correlations during the whole ionization process, we investigated strong-field sequential double ionization of Ar by elliptically polarized pulses at the quantitative level. The…

Paired electrolysis at industrial current densities offers an energy-efficient and sustainable alternative to thermocatalytic chemical synthesis by leveraging anodic and cathodic valorization. However, its industrial feasibility remains…

This paper presents a thermodynamically consistent model for multicomponent electrolyte solutions. The first part of this paper derives the general governing equations for nonequilibrium systems within the theory of nonequilibrium…

We investigate the liquid-vapor interface of the restricted primitive model (RPM) for an ionic fluid using a density-functional approximation based on correlation functions of the homogeneous fluid as obtained from the mean-spherical…

At the Institute for Thermodynamics and Thermal Process Engineering (ITT) about 100 molecular models for pure substances have been developed so far. These models reproduce vapor pressure, saturated liquid density, and enthalpy of…

The primitive model describes ions by point charges with an additional hard-core interaction. In classical density-functional theory the mean-field electrostatic contribution can be obtained from the first order of a functional perturbation…

The lithium transport mechanism in ternary polymer electrolytes, consisting of PEO/LiTFSI and various fractions of the ionic liquid N-methyl-N-propylpyrrolidinium bis(trifluoromethane)sulfonimide, are investigated by means of MD…