Molecular dynamics simulation of nanostructural organization in ionic liquid/water mixtures

Article Abstract:

The analysis of nanostructural organization in mixtures of 1-octyl-3-methylimidazolium nitrate ionic liquid and water at different water concentrations is made and micelle structures is observed and studied. The empirical outcomes show that an imidazolium-based, room-temperature can be induced to form organized nanostructures by introducing a specific series of water content, relative to the dry sample.

Analysis, Water, Molecular dynamics, Micelles, Ionic solutions, Mechanical properties, Properties

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An improved multistate empirical valence bond model for aqueous proton solvation and transport

Article Abstract:

A new multistate empirical valence bond model is developed for proton solvation and transport in aqueous solutions. Classical and quantum molecular dynamics simulations with the MS-EVB3 model have provided an accurate description of the solvation structure and diffusive dynamics of the excess proton.

Science & research, Research, Usage, Quantum theory, Quantum mechanics, Solvation

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