Computational Environmental Catalysis at the University of Notre Dame
Jason is the third group alumnus to win the prestigious CRC Award for Computational Sciences and Visualization. The award recognizes Jason's outstanding contributions to the development of theory, models, and software for describing coverage-dependent kinetics at metal surfaces.
Congratulations to Jason Bray and Dorrell McCalman on successfully defending their Ph.D. dissertations this month, on NO oxidation and nitrate reduction kinetics and mechanism, respectively. Jason is off to Phillips 66 and Dorrell will be staying as a post-doc on a new project.
Congratulations to Mike Penninger and Atun Anggara, both of whom successfully completed their candidacy exams within the last couple of weeks. Good jobs, guys!
Welcome to Dr. Kurt Frey, our newest group member. Kurt comes to us from Argonne National Lab and will be working on the development of cluster-expansion-based kinetic models.
We are pleased to welcome Dr. Houyu Zhu as a new post-doc in the research group, as well as first year graduate students Steve McDonough, Quintin Sheridan (both from Chemical Engineering) and Yuanxing Wang (Chemistry).
Dave Schmidt successfully defended his dissertation, "Cluster Expansion Studies Of Oxygen Adsorption On Transition Metal Surfaces," this month. Dave returns to his home and wife in California in December. He will be missed!
John Clay successfully completed his Ph.D. candidacy exam, "Density Functional Theory Calculations of Key Steps in Water Gas Shift on Pd(111)" Congratulations!
We welcome new graduate students Michelle Morton and Laura Herder into the group. Michelle comes from Georgia Southwestern State University and will be working on Ionic Liquids; Laura comes from Rochester Institute of Technology and will be working on coverage effects of Adsorbates.
Congratulations Jason in receiving AIChE - Catalysis and Reaction Engineering Division travel award!
Dr. Antony comes to us from Old Dominion University and brings expertise in homogeneous catalyst modeling. She will be working on catalytic CO2 reduction in collaboration with the Hicks group.
Dr. Rachel Getman recently accepted an offer to join the Clemson University Chemical Engineering faculty as an Assistant Professor, and Dr. Hangyao Wang accepted an offer to join Dow Chemical Company in Freeport, Texas. Good luck to both in your new positions.
Welcome to our four summer interns: Ryan Anderson, Allison Hamman, and Mark Sullivan from Notre Dame and Anna-Maria Eriksson from the Royal Institute of Technology. We look forward to your contributions. Have fun!
We enjoyed a sunny afternoon picnic celebrating Elaine's graduation. Check out the pictures at Picasaweb. Elaine is off to Law School. Good luck!
Two more recognitions for the group: Jason Bray received a Kokes travel award to attend the 2011 North American Catalysis Society meeting in Detroit next month, and Prashant Deshlahra received the Notre Dame Center for Research Computing Graduate Award. Well done, guys!
CBE department has nominated John Clay to receive an outstanding graduate student TA award from the Notre Dame Kaneb Center for Teaching and Learning! Congratulations!
We welcome the newest addition of our group, Jason and Kristi Bray's little boy, Joseph Reed Bray! Congratulations!
Dorrell McCalman successfully completed his Ph.D. candidacy exam, "Elementary Steps In Nitrate Reduction on Palladium Catalysts." Congratulations!
Prof. Schneider was cited for "the development and application of powerful new computational approaches yielding fundamental insights into reaction dynamics and catalysts at complex surfaces and nanomaterials." Congratulations!
Jason Bray successfully completed his Ph.D. candidacy exam, "Density Functional Theory and Cluster Expansion Analysis of Oxygen Adsorption, Diffusion, and Dissociation at the Pt(321) Surface." Congratulations!
Our new work on CO2 capture using computationally designed ionic liquids appeared this week in J. Phys. Chem. Lett. and was highlighted as an Editors' Choice article by Science Magazine.
We welcome new graduate students Atun Anggara and Mike Penninger into the group. Atun comes from the University of Wisconsin and will be working on selective NO reduction catalysis; Mike comes from Western Michigan and will be working on NO oxidation catalysis over perovskites.
Five group members presented their research at the 2010 National AIChE meeting in Salt Lake City, including Chao, Elaine, Dave, Dorrell, and Prashant. Dr. Schneider took a much deserved break from giving talks. Good job by all!
Dr. McEwen comes from the Université Libre de Bruxelles (say that ten times fast!) and joins the group as a Research Assistant Professor, working on reaction kinetics at surfaces and in zeolites.
Dr. Mallick comes to us from the group of Ilja Siepmann at Minnesota and brings expertise in ab initio dynamics. He will be working on models of CO2 materials.
Elaine Mindrup received a first place poster award at the Midwest Thermodynamics and Statistical Mechanics Conference for her poster "First-principles Analysis of CO2 Complexation in Amine-Functionalized Ionic Liquids." Congratulations to Elaine!
Four undergraduates join us this summer: Kevin McNamara (ND) and Steven Woltornist (Franciscan U., as part of RESACC program) will be studying CO2 capture molecules; Trevor Jackson (ND) will be modeling refrigration using CO2/IL mixtures; and Nicklas Hjalmarsson (RIT, Stockholm, as part of CHUST program) will be studying catalytic NO reduction. Welcome to all!
Dr. Chen has a background in Physics comes to us from Cal State-Northridge. He will be working on the generation and reactivity of partially oxidized metal surfaces. Welcome, Zhengzheng!
Dave Schmidt successfully completed his Ph.D. candidacy exam, "Coverage Dependent Cluster Expansion Investigation of Thermodynamics and Site Specific Statistics of Oxygen on Pt(111)." Congratulations!
Martin Beres completed his thesis on "Grand-Canonical Monte Carlo Simulations of Oxygen on Pt(111)" and Tom Sentfle on "DFT Calculations of Ionic Liquid-CO2 Binding Energies for CO2 Capture." Thanks for your contributions, guys!
Jason Bray received a Downes Travel Grant for the Graduate School to attand the CAMD Summer School in Denmark. Congratulations Jason!
John Clay joins the group to work on WGS modeling in collaboration with our colleagues at Purdue. Welcome John!
Hangyao Wang successfully defended his dissertation on RuO2 catalysis. After a few weeks of wrapping up business, he is off to the University of Delaware for a post-doc appointment in the Vlachos group.
Hangyao Wang received a Kokes Travel Award from the North American Catalysis Society to present his work explaining the origins of surface poisoning of RuO2. He enjoyed his week in San Francisco!
Martin Beres and Tom Senftle will be working in the group this summer, Martin on developing cluster expansion code and Tom on screening CO2 capture candidates. Welcome to both!
The annual group picnic/wiffle ball game was held at the Schneider's house in honor of Rachel and Victor. We will miss both of them. Especially their batting skills.
Rachel Getman received her Ph.D. and Elaine Mindrup her M.Sc. at the Graduate School graduation ceremony at the Joyce Center. Dr. Getman is off to a post-doc at Northwestern University with Randy Snurr, while Elaine will continue here to get her Ph.D. Congratulations to both!
Rachel Getman received the Shaheen Award for the outstanding Ph.D. thesis in the College of Engineering. She will be recognized at graduation.
Dr. Schneider was promoted to Full Professor in the College of Engineering.
Dr. Schneider was recognized as the Outstanding Teacher in the College of Engineering for 2009, selected by the engineering undergraduates. Must be those sweater vests.
Rachel Getman successfully defended her dissertation, Simulation of NO Oxidation Catalysis Over Oxygen-Covered Transition Metal Surfaces," on March 20. Congratulations to the new Dr. Getman!
Dr. Chao Wu has joined the group as a post-doc to work on coverage-dependent reaction kinetics. He recently completed his Ph.D. at Wayne State University. Welcome to the group, Chao!