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.

Thermodynamics

---

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.

Olefins, Alkenes, Chemical properties, Isomerism, Isomers (Chemistry)

---

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.

All Other Basic Inorganic Chemical Manufacturing, Silicon & Inorganic Compounds, Titanium compounds, Silicon compounds, Structure, Atomic properties

Similar abstracts:

• 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
• Abstracts: Theoretical study of structural and electronic properties of H-silsesquioxanes. Calculations of linear and nonlinear optical properties of H-Silsesquioxanes
• Abstracts: Continuum corrections to the polarization and thermodynamic properties of Ewald sum simulations for ions and ion pairs at infinite dilution
• Abstracts: The effects of structural and microenvironmental disorder on the electronic properties of poly[2-methoxy,5-(2'-ethyl-hexoxy)-1,4-phenylene vinylene) (MEH-PPV) and related oligomers
• 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

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.