Molecular modeling and simulation of water near model micelles: Diffusion, rotational relaxation and structure at the hydration interface

Article Abstract:

Molecular dynamics simulations of two hydrated micelles composed of C12E6 and lauryl dimethyl amino oxide surfactants are described. The simulation results provide a quantitative picture of the dynamics of the hydration water at the water/micelle interface and also reveal the nature of the rotational landscape experienced by water at the micellar interface indicating that the slowdown of interfacial water relaxation near complex micelles depends on the structural properties of the interface itself.

Science & research, Research, Micelles, Hydration (Chemistry)

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Structure and dynamics of hydrogen bonds in the interface of a [C.sub.12][E.sub.6] spherical micelle in water solution: A MD study at various temperatures

Article Abstract:

A detailed molecular dynamics (MD) study was conducted to study the structure and dynamics properties of the hydrogen bonds formed by water along the thick interface of a spherical [C.sub.12][E.sub.6] micelle at various temperatures. Results show that by increasing the temperature, the dehydration of spherical micelle of [C.sub.12][E.sub.6] is accompanied by significant structural changes of the water layer solvating the oily core.

Water chemistry, Hydrogen bonding, Hydrogen bonds, Structure

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Linear response and electron transfer in complex biomolecular systems and a reaction center protein

Article Abstract:

Electron transfer plays an important role in many chemical and biological processes. Linear response for treating electron transfer in complex biomolecules with and without explicit electronic polarization is investigated.

Usage, Electron transport, Bacterial proteins

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