Molecular modeling and experimental studies of the thermodynamic and transport properties of pyridinium-based ionic liquids
Article Abstract:
Dynamic and thermophysical properties of ionic liquids comprised of three different pyridinium based cations was determined through a combined experimental and molecular modeling study. A classical force field was developed for these compounds and molecular dynamics simulations were performed to calculate dynamic as well as thermodynamic properties which gave evidence of glassy dynamics, preventing accurate determination of self-diffusivities over molecular dynamics time scales.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Impact of molecular architecture on the high-pressure rheology of hydrocarbon fluids
Article Abstract:
The viscosity and dynamic behaviors of C18 poly-alpha-olefin isomers were examined at conditions of high pressure and temperature. The viscosity of the highly branched molecule exhibits a much larger increase with pressure than does the viscosity of the other isomers, indicating that highly branched molecule should exhibit more favorable traction properties than the other isomers.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
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A molecular modeling investigation of cation and water sitting in crystalline silicotitanates
Article Abstract:
A transferable potential model was developed that accurately predicted the preferred cation and water positions in CST ion exchange materials. The model was tested using a simulated annealing molecular dynamics protocol.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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- Abstracts: Molecular adjustment of the electronic properties of nanoporous electrodes in dye-sensitized solar cells. Electrochemical deposition of organic semiconductors on high surface area electrodes for solar cells
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- Abstracts: Influence of alkali and alkaline earth cations on the Bronsted acidity of zeolites. Interaction of methanol with metal exchanged molecular sieves. 2. Density functional study