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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2008
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