نتایج جستجو برای: alkali halide
تعداد نتایج: 22893 فیلتر نتایج به سال:
The existence of polarizable anions at the outermost layer of electrolyte solutions has received much recent attention from both theory and experiment, but remains controversial. Anions can be probed directly in the UV via their strong charge-transfer-to-solvent (CTTS) transitions. We have recently described experimental characterizations of enhanced concentrations of several anions at the air-...
There is a considerable disagreement about the extent to which solutes perturb water structure. On the one hand, studies that analyse structure directly only show local structuring in a solute's first and possibly second hydration shells. On the other hand, thermodynamic and kinetic data imply indirectly that structuring occurs much further away. Here, the hydrogen-bond structure of water aroun...
We describe a novel self-assembling supramolecular nanotube system formed by a heterocyclic cationic molecule which was originally designed for its potential as an antiparasitic and DNA sequence recognition agent. Our structural characterisation work indicates that the nanotubes form via a hierarchical assembly mechanism that can be triggered and tuned by well-defined concentrations of simple a...
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...
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