Time-resolved liquid jet photoelectron spectroscopy was used to explore the excited state dynamics at the liquid water surface in the presence of alkali cations. The data were evaluated with the help of ab initio calculations on alkali-water clusters and an extension of these results on the basis of the dielectric continuum model: 160 nm, sub-20 fs vacuum ultraviolet pulses excite water molecul...

Classical force fields for molecular simulations of aqueous electrolytes are still controversial. We study alkali and halide ions at the air/water interface using novel non-polarizable force fields that were optimized based on bulk thermodynamics. In qualitative agreement with polarizable force-field simulations, ion repulsion from the interface decreases with increasing ion size. Iodide is eve...

Ceramic alkali superionic conductor solid electrolytes (SICEs) play a prominent role in the development of rechargeable alkali-ion batteries, ranging from replacement of organic electrolytes to being used as separators in aqueous batteries. The aqueous stability of SICEs is an important property in determining their applicability in various roles. In this work, we analyze the aqueous stability ...

Transition metal oxide nanomaterials are promising electrodes for alkali-ion batteries owing to their distinct reaction mechanism, abundant active sites and shortened ion diffusion distance. However, detailed conversion reaction processes in terms of the oxidation state evolution and chemical/mechanical stability of the electrodes are still poorly understood. Herein we explore a general synthet...

The dynamic and energetic properties of the alkali and halide ions were calculated using molecular dynamics (MD) and free energy simulations with various different water and ion force fields including our recently developed water-model-specific ion parameters. The properties calculated were activity coefficients, diffusion coefficients, residence times of atomic pairs, association constants, an...

In this paper we discuss the structure of A 4 M 4 alkali(= A)–tetralide (= M) (= group 14) clusters. Without polarization these polyions consist of a central tetralide tetrahedron with each face capped by an alkali ion. We show that ionic polarization can lead to quite different cluster structures by breaking up of the tetralide tetrahedron into pairs M 2 , and it can even destroy covalent bond...

Supramolecular gels formed by low-molecular-weight gelators bearing diamide groups were used as ion-sensing membranes for the first time. Even though no special ionophore was added to the membranes, excellent ion selectivities for K(+) over alkali metal ions were realized with the sensor systems.

After summarizing the discrimination of the several transport systems for neutral amino acids in the cell of the higher animal, I discuss here the ways in which 2 dissimilar transport systems interact, so that one tends t o run torward for net entry and the other backwards for net exodus. An evaluation of the proposals for energization shows that uphill transport continues when neither alkali-i...

The complexation of alkali metal ions with amphiphilic fullerene derivatives has been investigated by matrix-assisted laser desorption/ionization (MALDI) time-of-flight (TOF) mass spectrometry. The formation of analyte ions occurs via two competing mechanisms including electron transfer from matrix-derived ions and metal ion attachment. The interplay of these processes has been examined by lase...