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A molecular dynamics study of hydrocarbons adsorbed in silicalite
Affiliation:1. IRCCS, Istituto di Ricerche Farmacologiche Mario Negri, Via La Masa 19, 20156 Milano, Italy;2. Departament d′Enginyeria Informatica i Matematiques, Universitat Rovira i Virgili, Av. Països Catalans, 26, 43007 Tarragona, Catalunya, Spain;3. Interdisciplinary Nanotoxicity Center, Department of Civil and Environmental Engineering, Jackson State University, 1325 Lynch Street, Jackson, MS 39217-0510, USA;4. Interdisciplinary Nanotoxicity Center, Department of Chemistry and Biochemistry, Jackson State University, 1400 JR Lynch Street, P.O. Box 17910, Jackson, MS 39217, USA;1. Department of Materials Engineering, The University of Tokyo, Tokyo, 113-8655, Japan;2. Graduate School of Interfaculty Initiative in Information Studies, The University of Tokyo, Tokyo, 113-0033, Japan;3. Research Center for Advanced Science and Technology, The University of Tokyo, Tokyo, 153-8904, Japan;4. National Institute of Materials Science (NIMS), Ibaraki, 305-0044, Japan;1. Department Metallurgical and Material Engineering, Jadavpur University, Kolkata 700032, India;2. School of Mines and Metallurgy, Kazi Nazrul University, Asansol 713340, India;3. TATA Hitachi Construction Machinery Co. Pvt. Ltd, Kharagpur, West Bengal 721301, India
Abstract:
A molecular dynamics study reproducing the vibrational spectra of a series of flexible hydrocarbon molecules adsorbed in silicalite yields very satisfactory structural and diffusional data. The form selectivity appears clearly when the molecules are compared. The influence of molecular flexibility on the calculated diffusional data is not obvious. The influence of adsorption on the molecular geometry is not very important.
Keywords:
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