Collaborative Research: Detailed Chemical Kinetic Modeling of the Homogeneous Chemical Nucleation of Multicomponent Nanoparticles
| Category | Publications |
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| Abstract | The objective of this project was two-fold: (1) to build a bridge between the US and Belgium by way of collaborative research while enriching the education of one US PhD student and (2) to develop detailed kinetic models of silicon hydride nanoparticle chemistry with the aim of understanding the routes to detrimental particles that form during semiconductor processing and the intentional creation of silicon nanostructures that have interesting electrical and optical properties. A key component of development of these kinetic models is obtaining rate coefficients for each reaction in the mechanism. Quantum chemistry, in particular G3//B3LYP, was used to map the potential energy surfaces of individual reactions in key reaction classes: silylene insertion, hydrogen elimination, and silylene isomerization. Transition state theory was used to calculate rate coefficients, and from these values, a transition state group additivity (TSGA) scheme was used that can estimate activation energies simply based on the structure of the reactant(s). The TSGA scheme holds the promise to replace more approximate kinetic correlations such as the Evans-Polanyi correlation for estimate of reaction barriers during reaction mechanism generation. |
| Contributor | daniel polonsky |
| Bio | Linda Broadbelt is Professor in the Department of Chemical and Biological Engineering at Northwestern University. She received her B.S. in chemical engineering from The Ohio State University and graduated summa cum laude. She completed her Ph.D. in chemical engineering at the University of Delaware where she was a Du Pont Teaching Fellow in Engineering. At Northwestern, she was appointed the Donald and June Brewer Junior Professor from 1994-1996. Her research and teaching interests are in the areas of multiscale modeling, complex kinetics modeling, environmental catalysis, novel biochemical pathways, and polymerization/depolymerization kinetics. She is Associate Editor for Energy and Fuels and was the chair of programming for the Division of Catalysis and Reaction Engineering of AIChE from 2003-2008. She was also appointed to the Scientific Organizing Committee for the 19th and 21st International Symposia on Chemical Reaction Engineering and served on the Science Advisory Committee of the Gulf Coast Hazardous Substance Research Center from 1998-2005. Her honors include selection as a Fellow of the American Association for the Advancement of Science, a Fulbright Distinguished Scholar Award, a CAREER Award from the National Science Foundation, appointment to the Defense Science Study Group of the Institute for Defense Analyses, and selection as the Ernest W. Thiele Lecturer at the University of Notre Dame and the Allan P. Colburn Lecturer at the University of Delaware. Andrew Adamczyk, the 4th year graduate student working abroad on this project from the Department of Chemical and Biological Engineering University at Northwestern University, has substantial experience in chemical kinetics modeling. He has used Gaussian software for nearly three years and has developed expertise in performing the types of calculations required for this project. He holds a B.S. from the Illinois Institute of Technology with high honors and is currently a Fellow of the ARCS Foundation and the Laboratorium voor Petrochemische Techniek at the University of Ghent in Belgium. |
| Cite this work | Researchers should cite this work as follows: Linda Broadbelt and Andrew Adamczyk, "Collaborative Research: Detailed Chemical Kinetic Modeling of the Homogeneous Chemical Nucleation of Multicomponent Nanoparticles", Trip report presented at the NSF IREE 2008 Grantees Conference, May 2008, Washington, D.C. |
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