{"56219":{"#nid":"56219","#data":{"type":"event","title":"ChBE Spring2007 Seminar Series","body":[{"value":"\u003Cp\u003EJim Pfaendtner, a Ph.D. Candidate in the Department of Chemical and Biological Engineering at Northwestern University, presents \u003Cem\u003EModeling Chemical Kinetics: Applications from Atomic to Continuum Scale\u003C\/em\u003E as part of ChBE\u0027s spring seminar series.\n\u003C\/p\u003E\n\u003Cp\u003E* Refreshments will be served at 3:30 PM in the Lower Level 1 Gossage Atrium\u003Cbr \/\u003E\n* Lecture commences at 4:00 PM in L1255 in the Ford ES\u0026amp;T Building\n\u003C\/p\u003E\n\u003Cp\u003ESeminar Abstract\u003Cbr \/\u003E\nComputer models of complex reacting systems provide important details about reaction paths and reactive intermediates that are often difficult to measure experimentally. Constructing such models requires establishing a reaction mechanism that may contain hundreds of species and thousands of chemical reactions. In recent years mechanistic modeling has successfully been used to study complex reaction mechanisms in systems such as lubricant degradation, polymerization, and atmospheric chemistry.\n\u003C\/p\u003E\n\u003Cp\u003EA general approach for modeling chemical reacting systems will be presented, with specific applications to free-radical oxidation of hydrocarbons and the thermal degradation of lubricating oils. The large numbers of reactive intermediates, stable molecular products and reaction\u003Cbr \/\u003E\npathways present in the system makes modeling free-radical oxidation challenging. However,\u003Cbr \/\u003E\nwe have developed a computational framework based on a graph-theory representation of\u003Cbr \/\u003E\nchemical species and reactions that can generate reaction networks automatically. Such\u003Cbr \/\u003E\nelementary step reaction networks give detailed information about the product distributions and\u003Cbr \/\u003E\ncontrolling reaction pathways. Successful application of this approach requires the accurate\u003Cbr \/\u003E\nspecification of reaction rate coefficients and thermodynamic properties for each reaction.\n\u003C\/p\u003E\n\u003Cp\u003EQuick and reliable estimation of reaction kinetics is essential since complete experimental\u003Cbr \/\u003E\ncharacterization of complex reacting systems is not currently possible. Used effectively,\u003Cbr \/\u003E\nquantum mechanics (QM) can augment our knowledge of chemical reactivity where experiments\u003Cbr \/\u003E\nhave failed to provide sufficient information. In particular, QM has great potential to reveal\u003Cbr \/\u003E\nstructure-reactivity relationships in which some property that is easy to estimate (e.g., the\u003Cbr \/\u003E\nenthalpy of reaction) is correlated to a measure of chemical reactivity that is difficult to\u003Cbr \/\u003E\ndetermine experimentally or calculate from theory (e.g., the activation energy). Structurereactivity\u003Cbr \/\u003E\nrelationships derived from empirical data have been used to study problems in\u003Cbr \/\u003E\ncatalysis, polymers, and biochemistry, but there are comparably few examples where QM has\u003Cbr \/\u003E\nbeen used to derive such relationships. Theoretical development of structure-reactivity\u003Cbr \/\u003E\nrelationships for hydrogen transfer reactions of 1) alkyl, alkoxy, and alkylperoxy radicals and 2)\u003Cbr \/\u003E\nhindered-phenol antioxidants will be discussed.\u003C\/p\u003E","summary":null,"format":"limited_html"}],"field_subtitle":"","field_summary":[{"value":"Jim Pfaendtner presents \u003Cem\u003EModeling Chemical Kinetics: Applications from Atomic to Continuum Scale\u003C\/em\u003E as part of ChBE\u0027s spring seminar series.","format":"limited_html"}],"field_summary_sentence":[{"value":"Jim Pfaendtner presents seminar"}],"uid":"27255","created_gmt":"2010-05-20 11:47:16","changed_gmt":"2016-10-08 01:51:37","author":"Josie Giles","boilerplate_text":"","field_publication":"","field_article_url":"","field_event_time":{"event_time_start":"2007-01-24T15:00:00-05:00","event_time_end":"2007-01-24T16:00:00-05:00","event_time_end_last":"2007-01-24T16:00:00-05:00","gmt_time_start":"2007-01-24 20:00:00","gmt_time_end":"2007-01-24 21:00:00","gmt_time_end_last":"2007-01-24 21:00:00","rrule":null,"timezone":"America\/New_York"},"extras":[],"groups":[{"id":"1240","name":"School of Chemical and Biomolecular Engineering"}],"categories":[],"keywords":[{"id":"1303","name":"chbe"},{"id":"1704","name":"chemical \u0026 biomolecular engineering"},{"id":"2437","name":"lecture"},{"id":"166896","name":"seminar"}],"core_research_areas":[],"news_room_topics":[],"event_categories":[{"id":"1795","name":"Seminar\/Lecture\/Colloquium"}],"invited_audience":[],"affiliations":[],"classification":[],"areas_of_expertise":[],"news_and_recent_appearances":[],"phone":[],"contact":[{"value":"\u003Cstrong\u003EJosie Giles\u003C\/strong\u003E\u003Cbr \/\u003ESchool of Chemical \u0026amp; Biomolecular Engineering\u003Cbr \/\u003E\u003Ca href=\u0022http:\/\/www.gatech.edu\/contact\/index.html?id=jg234\u0022\u003EContact Josie Giles\u003C\/a\u003E\u003Cbr \/\u003E\u003Cstrong\u003E404-385-2299\u003C\/strong\u003E","format":"limited_html"}],"email":[],"slides":[],"orientation":[],"userdata":""}}}