2010 | OriginalPaper | Buchkapitel
Investigation Mechanism of MTBE on Wall of Carbon Nanotube (CNT) to Other Products from Air-groundwater (in Environment): MNDO
verfasst von : Leila Mahdavian, Mahmoud Raouf
Erschienen in: Molecular Environmental Soil Science at the Interfaces in the Earth’s Critical Zone
Verlag: Springer Berlin Heidelberg
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Gasoline and heating oil travel through pipelines and are also distributed by truck to above ground and underground storage tanks. Through its extensive use as a fuel oxygenate, methyl tert-butyl ether (MTBE) is found nearly ubiquitously throughout the environment. MTBE, a widely used gasoline additive, is recently being scrutinized for potential environmental damage in groundwater and in the atmosphere. The calculations have quantum mechanical detail and are based on a semi-empirical (MNDO method), which is applied to the evaluation of both the electronic structure and of the conductance. We study the structural, total energy, thermodynamic and conductive properties of absorption MTBE on CNT, which convert to CO and H
2
O.There are four situations for MTBE near by SWNT that we have investigated adsorption it on CNT and is converted to other products. The properties thermodynamic are calculated for them.