Core Faculty

Linda J. Broadbelt

Chair and Professor of Chemical and Biological Engineering

Sarah Rebecca Roland Professor

2145 Sheridan Road

Tech

Evanston, IL 60208-3109

broadbelt( at )northwestern.edu

Education

Business for Scientists and Engineers, Kellogg Graduate School of Management, Northwestern University, Evanston, IL

Ph.D. Chemical Engineering, University of Delaware, Newark, DE

B.S. Chemical Engineering (summa cum laude), Ohio State University, Columbus, Ohio

Research Interests

The scientific motivation driving the work in my research group is unraveling complexity in reacting systems. We recognize that macroscopic observations are linked to microscopic phenomena, and analysis spanning these regimes provides the best opportunity for fundamental understanding and development of novel engineering strategies. The systems that we study, however, are sufficiently complex that the atomic-scale events leading to the observed behavior are obscured. We concentrate our efforts in three main topical areas using a combination of experiment and theory. Reaction systems that we model may consist of thousands of reactive intermediates and molecules and thus are too large for models to be developed without automated computer tools. Polymeric systems that we study require description of transformations of high molecular weight chains and evolution of low molecular weight products. Catalytic and biocatalytic systems that we investigate demand quantification of the interaction energies between numerous species and complex catalytic environments. We therefore develop capabilities to facilitate quantitative analysis and description of complex systems at the macroscopic level, and we devise strategies and apply tools for probing and quantifying molecular-level events.

Selected Publications

    Bellis, A.D., Peňalver Bernabé, B., Weiss, M.S., Yarrington, M.E., Barbolina, M.V., Pannier, A.K., Jeruss, J.S., Broadbelt, L.J., and Shea, L.D., “Cellular Arrays for Large-scale Analysis of Transcription Factor Activity”, Biotechnology and Bioengineering, 2011, 108(2), 395-403.

    Wang, L. and Broadbelt, L.J., “Tracking Explicit Chain Sequence in Kinetic Monte Carlo Simulations”, Macromolecular Theory and Simulations, 2011, 20(1), 54–64.

    Assary, R.S. and Broadbelt, L.J., “Computational screening of novel thiamine-catalyzed decarboxylation reactions of 2-keto acids”, Bioprocess and Biosystems Engineering, 2011, 34(3), 375-388.

    Oxford, G.A.E., Dubbeldam, D., Broadbelt, L.J., and Snurr, R.Q., “Elucidating Steric Effects on Enantioselective Epoxidation Catalyzed by (Salen)Mn in Metal-Organic Frameworks”, J. Molec. Catal. A, 2011, 334, 89-97.

    Bao, X., Broadbelt, L.J. and Snurr, R.Q., “Computational Screening of Homochiral Metal-Organic Frameworks for Enantioselective Adsorption”, Microporous and Mesoporous Materials, 2012, 157, 118-123.

    Wang, L. and Broadbelt, L.J., “Model-based Design for Preparing Styrene/Methyl Methacrylate Structural Gradient Copolymers”, Macromolecular Theory and Simulations, 2011, 20(3), 191-204 [COVER ART].

    Di Wu, Qin Wang, Rajeev S. Assary, Linda J. Broadbelt and Goran Krilov, “A Computational Approach to Design and Evaluate Enzymatic Reaction Pathways: Application to 1-Butanol Production from Pyruvate”, Journal of Chemical Information and Modeling, 2011, 51(7), 1634-1647.

    Adamczyk, A.J. and Broadbelt, L.J., “The Role of Multifunctional Kinetics during Early-Stage Silicon Hydride Pyrolysis: Reactivity of Si2H2 Isomers with SiH4 and Si2H6”, J. Phys. Chem. A, 2011, 115(11), 2409-2422.

    Adamczyk, A.J. and Broadbelt, L.J., “Thermochemical Property Estimation of Hydrogenated Silicon Clusters”, J. Phys. Chem. A., 2011, 115(32), 8969-8982.

    Konstantinov, I.A. and Broadbelt, L.J., “Regression Formulae for Density Functional Theory-Calculated 1H and 13C NMR Chemical Shifts in Toluene-d8”, J. Phys. Chem. A., 2011, 115(44), 12364-12372.

    Ryan, P., Konstantinov, I., Snurr, R.Q., and Broadbelt, L.J., “DFT Investigation of Hydroperoxide Decomposition over Copper and Cobalt Sites within Metal-Organic Frameworks”, J. Catal., 2012, 286, 95-102.

    Mayes, H.B. and Broadbelt, L.J., “Unraveling the Reactions that Unravel Cellulose”, J. Phys. Chem. A, 2012, 116(26), 7098-7106.

    Bjorkman, K.R., Schoenfeldt, N.J., Notestein, J.M., Broadbelt, L.J., “Microkinetic Modeling of cis-Cyclooctene Oxidation on Heterogeneous Mn-tmtacn Complexes”, J. Catal., 2012, 291, 17-25.

    Weiss, M.S., Bernabe, B.P., Shikanov, A., Bluver, D.A., Mui, M.D., Shin, S., Broadbelt, L.J., Shea, L.D., “The Impact of Adhesion Peptides within Hydrogels on the Phenotype and Signaling of Normal and Cancerous Mammary Epithelial Cells”, Biomaterials, 2012, 33(13), 3548-3559.

    Bao, X., Sung, C.-Y., Snurr, R.Q., Broadbelt, L.J., “Rate-Determining Step in the NOx Reduction Mechanism on BaY Zeolites and the Importance of Long-Range Lattice Effects”, ACS Catalysis, 2012, 2(3), 350-359.

    Vinu, R., Levine, S.E., Wang, L., Broadbelt, L.J., “Detailed Mechanistic Modeling of Poly(styrene peroxide) Pyrolysis Using Kinetic Monte Carlo Simulation”, Chemical Engineering Science, 2012, 69(1), 456-471.

    Zhang, S., Broadbelt, L.J., Androulakis, I.P., Ierapetritou, M.G., “Comparison of Biodiesel Performance Based on HCCI Engine Simulation Using Detailed Mechanism with On-the-fly Reduction”, Energy & Fuels, 2012, 26(2), 976-983.

    Vinu, R. and Broadbelt, L.J., “Unraveling Reaction Pathways and Specifying Reaction Kinetics for Complex Systems”, Annual Review of Chemical and Biomolecular Engineering, 2012, Volume 3, pp. 29-54, doi: 10.1146/annurev-chembioeng-062011-081108.

    Yu, X. and Broadbelt, L.J., “Kinetic Study of 1,5-Hydrogen Transfer Reactions of Methyl Acrylate and Butyl Acrylate Using Quantum Chemistry”, Macromolecular Theory and Simulations, 2012, 21(7), 461-469.

    Vinu, R. and Broadbelt, L.J., “A Mechanistic Model of Fast Pyrolysis of Glucose-Based Carbohydrates to Predict Bio-oil Composition”, Energy Environ. Sci., 2012, 5 (12), 9808 – 9826.