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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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