How does benzene in NaY zeolite couple to the framework vibrations?

Article Abstract:

Atomistic simulations on benzene sorbed in the NaY zeolite model were done. Rigid benzene/fixed zeolite framework approach gives results close to the flexible benzene/mobile cations system.

Science & research, All Other Basic Inorganic Chemical Manufacturing, Petrochemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Benzene, Zeolites, Cations

---

Capturing the concentration dependence of trans-2-butene diffusion in silicalite-2 zeolite with a jump diffusion model

Article Abstract:

A study was conducted to analyze the concentration dependence of trans-2-butene diffusion in silicalite-2 zeolite using a jump diffusion model. Molecular dynamic computations were carried out at 623 K in a simulation cell. The site energies and the fundamental rates of the jump diffusion framework were then determined from the molecular dynamics simulations. Results indicated that the jump diffusion model supported the self-diffusivity of butene isomers in zeolite.

Molecular dynamics, Diffusion, Diffusion (Physics), Butylene, Silicate minerals

---

Similar abstracts:

• Abstracts: Concentration and chainlength dependence of the diffusivity of alkanes in zeolites studied with MD simulations
• Abstracts: Characterization of the Cu(super +1) sites in high-silica zeolites interacting with the CO molecule: combined computational and experimental study
• Abstracts: Clarification of phase separation mechanism of sodium borosilicate glasses in early stage by nuclear magnetic resonance
• Abstracts: Revealing the role of water in the acid-base interaction between the phosphate groups of DNA and the amino acid side chains of proteins: a density functional theory study of molecular models
• Abstracts: Potential dependence of electron-transfer rates at the interface between two immiscible electrolyte solutions: reduction of 7,7,8,8-tetracyanoquinodimethane in 1,2-dichloroethane by aqueous ferrocyanide studied with microelectrochemical techniques

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