Abstracts

Chemicals, plastics and rubber industries

Search abstracts:

Structure and dynamics of a Bronsted acid site in a zeolite: ab initio study of hydrogen sodalite

Article Abstract:

The structure and dynamics of a Bronsted acid site (BAS) in the zeolite hydrogen sodalite was investigated using a first principles molecular dynamics method. Results showed an ionic covalent geometry equilibrium for the T-O bonds of the BAS in hydrogen sodalite and a distortion of the tetrahedral structure of the Al(OH)Si bonding group. The OH bond was also found to oscillate in and out of the 6-T-ring plane.

Research, Molecular structure, Molecular dynamics

---

On the role of Ti(IV) as a Lewis acid in the chemistry of titanium zeolites: Formation, structure, reactivity, and aging of Ti-peroxo oxidizing intermediates: A first principles study

Article Abstract:

A study simulated the ethylene epoxidation cycle in a H2O2/H2O-loaded Ti zeolite by a Car-Parrinello approach. Results reveal a process where the zeolitic framework is the active oxygen mediator.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Zeolites, Titanium compounds, Epoxy compounds, Structure, Chemical properties

---

Similar abstracts:

• Abstracts: Structure and dynamics of benzene in one-dimensional channels. Types of dependence of self-diffusivity on sorbate concentration in parameter space: A two-dimensional lattice gas study
• 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
• Abstracts: Supermolecular structure and dynamics of organic molecules adsorbed on the external surface of MGI zeolites. A direct and indirect computational EPR analysis
• Abstracts: Kinetics of water sorption in Nafion thin films-quartz crystal microbalance study. Water vapor barrier properties of transparent SnO2-SiO(sub x) composite films on polymer substrate
• Abstracts: Evaluation of pore structure in pure silica zeolite MFI low-k thin films using positronium annihilation lifetime spectroscopy

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