Importance of polarization effects in modeling the hydrogen bond in water using classical molecular dynamics techniques

Article Abstract:

The participation of water in various chemical and physical processes spurred scientific interest on its structure and behavior. The effects of polarization on the hydrogen-bonding structure of water was described using molecular dynamic simulation models. Analyses revealed that monomer dipole moments decreased following polarization. Changes in hydrogen bond structure were attributed to the flexibility of water dipole moments under various conditions. Moreover, the findings confirm the results of other structural and dynamic studies of water.

Research, Electric properties, Water, Hydrogen bonding, Hydrogen bonds, Nuclear polarization, Polarization (Nuclear physics)

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Surface segregation of dissolved salt ions

Article Abstract:

A combination of metastable impact electron microscopy (MIES) and ultraviolet photoelectron spectroscopy (UPS) showed surface segregation of iodide. The MIES results show the propensity of iodide, but not fluoride, for the surface of the amorphous solid water film, providing strong evidence for the suggested presence of heavier halides at the topmost layer of aqueous surfaces and amorphous solid water and methanol surfaces behave similarly as surfaces of the corresponding liquids.

Legal issues & crime, Government regulation (cont), Government regulation, Legal/Government Regulation, Laws, regulations and rules, Molecular dynamics, Ions, Photoelectron spectroscopy, Iodides, Chemical properties

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Time-dependent stokes shifts of fluorescent dyes in the hydrophobic backbone region of a phospholipid bilayer: Combination of fluorescence spectroscopy and ab initio calculations

Article Abstract:

The time-dependent Stokes shifts of fluorescent dyes containing an anthroyloxy chromophore (2-AS, 9-AS, and 16-AP) in bilayers composed of palmitoyl-oleoyl-phosphatidylcholine is examined. The results have shown a nontrivial solvation response of these dyes, which are present in the backbone region of the bilayer with a gradually increasing depth.

Solvation, Fluorescence spectroscopy, Chromophores

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