Interaction of organic molecules with the TiO2 (110) surface: Ab initio calculations and classical force fields

Article Abstract:

The adsorption of a number of organic molecules consisting of methyl, benzyl and carboxylic groups on the rutile TiO2 (110) surface is studied by using both ab initio and atomistic simulation techniques. The applicability of a simple embedded cluster model is tested to study the adsorption of small organic molecules at the rutile TiO2 (110) surface and this model is used to develop a classical force field for the interactions of a wide class of organic molecules consisting of these groups with the rutile TiO2 (110) surface.

Titanium dioxide, Carboxylic acids

---

Mechanism and kinetics of dehydration of epsomite crystals formed in the presence of organic additives

Article Abstract:

The thermogravimetry (TG), differential scanning calorimetry (DSC), X-ray thermodiffraction (XRTD) and environmental scanning electron microscopy (ESEM) are used to study the thermal dehydration of epsomite crystals grown in the presence and absence of organic additives. The combined use of XRTD, ESEM and kinetic thermal analyses is a novel approach to study thermally stimulated reactions, which helps in understanding the complex physical chemistry of organic-inorganic interactions.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Magnesium Sulfate, Usage, X-rays, X-ray diffraction, Thermal properties

---

Similar abstracts:

• Abstracts: Interaction of glutathione S-transferase with hypericin: A photophysical study. Dynamic solvation in room-temperature ionic liquids
• Abstracts: Adsorption of atomic H and O on the (111) surface of Pt3Ni alloys. Chemisorption of (CHx and C2Hy) hydrocarbons on Pt(111) clusters and surfaces from DFT studies
• Abstracts: Nonuniform reaction rates during CO and CO/H2 oxidation on couple Pt electrodes. Electrocatalysis under conditions of high mass transport rate: oxygen reduction on single submicrometer-sized Pt particles supported on carbon
• Abstracts: Glass transition temperature of glucose, sucrose, and trehalose: An experimental and in silico study. Fluorescence decay kinetics of solubilized pigment protein complexes from the distal, proximal, and core antenna of photosystem II in the range of 10-277 K and absence or presence of sucrose
• Abstracts: Nonionic urea surfactants: Influence of hydrocarbon chain length and positional isomerism on the thermotropic and lyotropic phase behavior

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