yunhai bai

* ● Research focus: * Application of different levels of computational modeling techniques and collaborations with colleagues in multiple business departments to solve problems in production processes. * ● Particular work includes: * i) Proposed and analyzed the corrosion mechanism in plants. * ii) Studied the mechanical properties of different Si-based materials. * iii) Investigated the mechanism for metal deposition reactions. * iv) Predicted the physical properties of organic compounds using structure-properties relationships.

● Research focus: Using a combined reaction kinetics experiments, theoretical calculations, and kinetic modeling approach to rationally design novel materials for environmental and energy applications. ● Particular work includes: (i) Developed reaction networks for catalytic reactions and studied the reaction thermodynamics and kinetics using first-principles density functional theory (DFT). (ii) Synthesized and characterized catalysts, built up reaction systems, designed experiments, and measured reaction kinetics employing experimental techniques, including chemisorption, surface area analysis, gas chromatography (GC), and infrared spectroscopy (IR). (iii) Constructed self-consistent kinetic models and performed non-linear optimization to combine experimental and theoretical work, in order to rationally design catalysts with improved properties. (iv) Examined adsorption properties of atomic and molecular species on metals, and studied structures and catalytic properties of metal/metal-oxide interfaces.

● Course: CBE 324 Transport Phenomena Laboratory ● Led full laboratory sessions, guided students design experiments and build equipment, instructed on data interpretation, analysis, and technical writing, graded laboratory reports, evaluated project reports and presentations.

● Applied the systems biology methodology to analyze the response of Saccharomyces cerevisiae to inhibitors ● Examined the tolerance mechanism to furfural and ethanol in Saccharomyces cerevisiae

● Advisor: Professor Manos Mavrikakis ● Thesis: Investigation of Heterogeneous Catalysis: From Atomic Interactions to Reaction Mechanisms

● Graduated with distinction","● Rank 1 out of 56"]