(8aa) Automatic Exploration of Potential Energy Surfaces: Towards Reaction Mechanisms, Rate Constants, and Product Branching Ratios From First Principles

Authors: 
Research Interests:
My research focuses on computer simulations based on first principles of gas-phase reactions in combustion, atmospheric, and astrochemical systems. With modern computing power and the latest methodologies, ab initio calculations are yielding better agreement with experimental findings yet having the ability to cover a large range of parameters and conditions due to the simulations being done in silico.

In general, the scope of my research can be divided into two categories. The first category comprises of developing methodologies and strategies for automatic transition state (TS) finding and exploring of Potential Energy Surfaces (PES). The second category is applying strategies, either existing or developed by my research, to chemical systems of interests. Later, the methodologies and applications will be extended to condensed phase systems such as catalysis and organometallic systems.

Successful Proposals:
Japan Society for the Promotion of Science (JSPS) Postdoctoral Fellow, Kyoto University, Japan.

Postdoctoral Projects:
â??Sensitivity Analysis on Extinction Strain Rate Calculations of Natural Gas (NG) and Refinement to Detailed Kinetic Modelsâ? and â??Automatic Reaction Discovery of Chemical Reactionsâ? under supervision of William H. Green, Department of Chemical Engineering, Massachusetts Institute of Technology

â??Automatic Exploration of the Potential Energy Surface from the Pyrolysis and Oxidation of Jet-Fuelsâ? under supervision of Keiji Morokuma, Fukui Institute for Fundamental Chemistry, Kyoto University

â??Global Investigation of the Pyrolysis of C1-C3 Hydrocarbons: Towards the Construction of Detailed Kinetic Modelsâ? under Keiji Morokuma, Cherry L. Center for Scientific Computation, Emory University

Ph.D. Dissertation:
â??Ab Initio Quantum Chemical Studies on Neutral-Radical Reactions of Ethynyl (C2H) and Cyano (CN) with Unsaturated Hydrocarbons.â?

Research Experience:
Succinctly, my research experience has been towards the elucidation of reaction mechanisms, rate parameters, and product branching ratios based on first principle calculations of Potential Energy Surfaces (PES). In graduate school, the reaction mechanisms were constructed used a prioriknowledge based on the chemical intuition of how molecules react. Then as a postdoctoral associate and postdoctoral fellow, I became a practitioner of automatic reaction search methods that explore the PES without any human intervention or bias of reactivity. This allowed for a systematic and comprehensive search of reaction mechanisms. In each of my postdoctoral appointments, the strategy of automatic reaction search varied, with the Global Reaction Route Mapping (GRRM) strategy employed under the supervision of Keiji Morokuma at Emory and Kyoto University and various chain-of-state methods under the supervision of William H. Green at Massachusetts Institute of Technology. In the latter position, I also did method development towards novel automatic search methods as well as analyzing detailed kinetic mechanisms reaction steps and kinetic parameters.

Teaching Interests:
In the summer and fall semester of 2014, I was an Adjunct Professor at Georgia Perimeter College, a part of the Georgia State University system. There, I taught undergraduate chemistry laboratory courses for Department of Natural Sciences. In graduate school, I was head TA for physical chemistry laboratories for junior and senior level undergraduate students majoring in chemistry. Part of the duties included devising my own curriculum based on given experiments, creating my own grading scale, and physical chemistry laboratory maintenance of equipment and ordering of supply. I would have an open-door office hour, allowing students to come anytime they wish with advanced notice, aside from having a set office hours.

Future Direction:
As a faculty, I would like to divide work in both method development and applications of methodologies. I would focus on method development of automatic search methods of PES, combining my past knowledge and skills in this area. I would also focus on the application of methodologies by elucidating reaction mechanisms and product branching ratios of important chemical reactions in combustion, atmospheric, and astrochemical systems. I would have a research intensive program that includes undergraduate students working on summer research projects towards the application of methods to chemical systems either existing in literature or developed by my group.

Selected Publications:
Ryazanstev, M.*; Jamal, A.*; Maeda, S.; Morokuma, K. Global Investigation of Potential Energy Surfaces for the Pyrolysis of C1-C3 Hydrocarbons: Toward the Development of Detailed Kinetic Models from First Principles. Physical Chemistry Chemical Physics. 2015, 17, 27789-27805. [*Contributed equally]

Yang, T.; Muzangwa, L.; Kaiser, R. I.; Jamal, A.; Morokuma, K. A Combined Crossed Molecular Beam and Theoretical Investigation of the Reaction of the Meta-Tolyl Radical with Vinylacetylene â?? Toward the Formation of Methylnaphthalenes. Physical Chemistry Chemical Physics. 2015, 17, 21564-21575.

Parker, D.; Dangi, B.; Kaiser, R.; Jamal, A.; Ryazantsev, M.; Morokuma, K. Korte, A.; Sander, W. An Experimental and Theoretical Study on the Formation of 2-Methylnaphthalene (C11H10/C11H3D7) in the Reactions of the Para-Tolyl (C7H7) and Para-Tolyl-d7 (C7D7) with Vinylacetylene (C4H4). Journal of Physical Chemistry A. 2014, 118, 2709-2718.

Dangi, B.; Parker, D.; Kaiser, R.; Jamal, A.; Mebel, A. A Combined Experimental and Theoretical Study on the Gas-Phase Synthesis of Toluene under Single Collision Conditions. Angewandte Chemie International Edition. 2013, 52, 7186-7189.

Jamal, A.; Mebel, A. An Ab Initio/RRKM Study of the Reaction Mechanism and Product Branching Ratio of Ethynyl Radical with 1,2-Butadiene. Chemical Physics Letters. 2011, 518, 29-37.

Jamal, A.; Mebel, A. Reactions of C2H with 1- and 2-Butynes: An Ab Initio/RRKM Study of the Reaction Mechanism and Product Branching Ratio. Journal of Physical Chemistry A. 2011, 115, 2196-2207.

Jones, B.; Zhang, F.; Kaiser, R.; Jamal, A.; Mebel, A.; Cordiner, M.; Charnley, S. Formation of Benzene in the Interstellar Medium. Proceedings of the National Academy of Sciences. 2011, 108, 452-457.

Jamal, A.; Mebel, A. An Ab Initio/RRKM Study of the Reaction Mechanism and Product Branching Ratios of the Reactions of Ethynyl Radical with Allene and Methylacetylene. Physical Chemistry Chemical Physics. 2010, 12, 2606.

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