GREEN GROUP - Key Persons
Angiras Menon was born in Mumbai, India but grew up in Singapore, New York in the United States, and Surrey in United Kingdom. He completed his M.Eng degree in Chemical Engineering at the University of Cambridge in 2016. He stayed to complete a PhD in Chemical Engineering at the University of Cambridge under the supervision of Prof. Markus Kraft, defending his thesis in November 2020. His master's thesis focused on experimental measurements regarding the combustion of waste liquids in fluidised bed reactors. During his PhD, his thesis focused on the modelling of polycyclic aromatic hydrocarbons (PAHs) using computational quantum chemistry simulations to compute their optical, thermodynamic, and kinetic properties. After his PhD, Angiras spent a year as a PostDoctoral research associate at the University of Cambridge, working on the application of ontologies and semantic web technologies to the chemistry and cheminformatics domain. Angiras joined the Green group at MIT in April 2022. He will be working on a variety of projects, including technoeconomic analysis of ammonia-coal cofiring, mechanism refinement for ammonia combustion, and the application of machine learning methods to solvation and conformer prediction in conjunction with computational chemistry. In his free time, Angiras enjoys playing badminton, and watching Manchester United play football.
Anna Doner I earned my B.S. in Chemistry with minors in mathematics and statistics from the University of Arkansas in May 2018. From 2018 to 2023, I attended graduate school at the University of Georgia under the supervision of Prof. Brandon Rotavera. My dissertation focused on the stereoisomer-dependent reaction kinetics of cyclic ether radicals under combustion-relevant conditions. With support from the DOE Office of Science Graduate Student Research (SCGSR) program, I performed a portion of my dissertation research at Sandia National Laboratories in collaboration with Dr. Judit Zádor. This work included calculation of Master Equation rate coefficients from reactive potential energy surfaces constructed with the automated chemical kinetics workflow, KinBot, for a multitude of cyclic ether radicals. I also had the pleasure to collaborate with the Center for Computational Quantum Chemistry (CCQC) during my time at UGA. My additional projects included absorption spectroscopy diagnostic method development, theoretical simulation of absorption spectra, and construction of classification models for absorption spectra. I joined the Green Group in July 2023. I will be working on a variety of projects, including implementing chirality in RMG and predicting solubility of intermediates in drug synthesis with machine learning and computational chemistry. In my free time, I enjoy riding my bicycle, knitting, and crochet.
Esther Heid is working on the computer-aided design of multi-enzme networks.
She received her Bachelor's (2014) and Master's degree (2016) in Chemistry from the University of Vienna, Austria, as well as a doctoral degree in Chemistry, with focus on Theoretical Chemistry, in 2019. Within her PhD program she visited the London Imperial College, as well as the University of Maryland Baltimore for short term research trips.
In her thesis, she investigated how computer simulation can be utilized to study solvation dynamics and other solvent effects in bulk phase and close to biomolecules such as saccharides or proteins. Her expertise comprises molecular dynamics simulations, quantum mechanical calculations, machine learning, method development and the automation of work flows.
In 2020 she joined the Green Research group, holding an Erwin-Schroedinger Postdoctoral Fellowship from the Austrian Science Fund, which enables her to conduct research on the development of a computer-aided tool for finding novel multi-enzyme networks which yield a specified target molecule. The project utilizes recent developments in biocatalysis, retrosynthesis and cheminformatics, and aims toward a more efficient, selective and environmentally favorable synthesis of compounds through the inclusion of biocatalytic transformations. She furthermore works on developing new machine learning methods for molecular and reaction property predictions.
Florence Vermeire is a Postdoctoral Researcher in the Green group. She is working on pharmaceutical discovery and synthesis planning and predicting chemical properties with the aid of machine learning.
She received her Diploma and Ph.D degree in Chemical Engineering from Ghent University. During her Master studies she did two internships at Proviron and Total-Lukoil Zeeland Refinery. For her Master dissertation she performed research in the field of polymer design on nitroxide-mediated (co)polymerization. Florence did her Ph.D at the Laboratory for Chemical Technology under the guidance of prof. Kevin Van Geem and prof. Guy Marin. For the acquisition of experimental results, she spent three months in the group of dr. Frédérique Battin-Leclerc at LRGP in Nancy and one month in the group of prof. Fei Qi at NSRL in Hefei.
For her thesis, Florence studied the gas-phase decomposition and oxidation chemistry of biomass-related model components. The investigated model components are representative for fractions available in biodiesel, oxymethylene ether fuel additives, bio-oil and a bio-naphtha produced from lignocellulose biomass. She used a combined experimental, quantum chemical and computer-aided automatic kinetic modeling approach. Experimental measurements were done on three different units, a tubular reactor with a dedicated analysis section involving GCxGC, a jet-stirred reactor with online GC and a tubular reactor connected to SVUV-PIMS. Microkinetic models are developed using the software Genesys. During her thesis, Florence highly contributed to improving the thermodynamic and kinetic databases by performing quantum chemical calculations. These were done using Gaussian v09 or v16 on the high-performance computing infrastructure at Ghent University.
Education
Bachelor of Science in Plant & Soil Sciences, University of Maine - Orono
Master of Science in Library & Information Science, Simmons College
I grew up in Taipei, the capital of Taiwan, and lived there until I came to MIT. During the senior high school, I developed a general passion for chemistry and energy engineering. Then, I continued my interest in the department of Chemical Engineering at National Taiwan University (NTU), where I received a B.S. in 2018. During my time at NTU, I participated in the intensive training of Electro-Optical Materials Laboratory to equip myself with researching experiences and analyzing skills. With Prof. Kou-Chuan Ho, I developed the research regarding the electrospun imidazolium-functionalized-PVDF-HFP applied in dye-sensitized solar cells.
The experience in my undergraduate clearly showed me the role of the chemical and energy engineering at a globe scale, and thus further strengthened my promise to research in this field. Therefore, I enrolled in the PhD program in Chemical Engineering at MIT in 2018. Now, as a newly-joined group member in Prof. Green's lab, I will work on the project about the polymer fouling problem in ethylene crackers.
In my spare time, I love to cook, illustrate (mainly with graphic tablets), and watch movies.
Jackson Burns was born in raised in Edgewood, Kentucky where I attended high school before leaving the state for my undergraduate education. I received an Honors B.Eng in Chemical Engineering with minors in Computer Science and History from the University of Delaware in 2022. While there, I had the opportunity to work with Donald Watson and Dion Vlachos on the optimization of Heck-type coupling reactions using machine learning. In Fall of 2022 I joined MIT in the Center for Computational Science and Engineering as a Department of Energy Computational Science Graduate Fellow. As of January 2023 I officially joined the Green group, where I am developing RMG with a focus on increasing performance by implementing parallelism, enabling us to study larger problems.
I was born in Midland, MI, after which I decided to head to warmer weather by moving to Manassas, VA. I graduated from the University of Virginia (UVA) in 2020 as a Lawn resident with a B.S. in Chemical Engineering and a minor in Materials Science & Engineering. At UVA, I researched heterogeneous catalysis under Prof. Robert Davis and Prof. Chris Paolucci and spent a summer interning with ExxonMobil. I was active in student organizations, serving as the president of my university's chapters of the Society of Asian Scientists & Engineers (SASE) and Tau Beta Pi (TBP), and held leadership roles in UVA's chapter of the American Institute of Chemical Engineers (AIChE).
Kariana grew up in Cartagena de Indias, Colombia. She received her Bachelor's Degree in Chemical Engineering from the University of Cartagena. Kariana had the opportunity to go abroad for a research internship in the lab of Prof. João Soares at the University of Alberta, working on the synthesis of polymeric composites. In her senior year, she held an internship at Ecopetrol S.A., a Colombian oil & gas company. There, she analyzed the monthly energy performance of the hydrocracking plant.
Upon completion of her undergraduate studies, she joined the Mary Kay O'Connor Process Safety Center at Texas A&M University to work with Prof. Mahmoud El-Halwagi on the economics of a sustainable and resilient compressor system in petroleum refineries.
Kariana also worked as a research assistant at the University of Cartagena with Prof. Angel Gonzalez to design and analyze process systems from agricultural biomasses. Kariana joined the Green Group in December 2021. Her research interests are primarily in studying low-GHG fuel alternatives for the transportation sector. She loves to spend her free time serving the community, handcrafting, and reading self-growth books.
Kevin De Ras is a chemical engineering PhD candidate in his final year at the Laboratory for Chemical Technology of Ghent University. His research focuses on the transition toward a circular carbon economy by simulation of free radical chemistry processes (pyrolysis and oxidation) based on quantum chemistry. He obtained a Fulbright grant to perform experimental and kinetic modeling work on plastic waste recycling at Massachusetts Institute of Technology.
Matthew Prendergast received BSc majoring in Chemistry (Honours Class I) and PhD in Physical Chemistry from University of Wollongong (Australia).
The focus of their doctoral research was the gas-phase reactions of aryl radicals relevant to combustion and analogous distonic aryl radical cation reactions. Experiments with neutral aryl radicals utilized VUV synchrotron-based photoionisation mass spectrometry at the Advanced Light Source (CA, USA) in collaboration with scientists from Sandia National Labs and the Lawrence Berkeley National Laboratory. Distonic radical cations were investigated at the University of Wollongong with a ion-trap mass spectrometer modified for photolysis experiments and gas-phase reactions with doped He gas mixtures. Quantum chemical calculations were conducted to help rationalize the experiments conducted at both the Advanced Light Source and University of Wollongong.
Matthew joined the Green group in Fall 2019 and is working in various aspects, including: Laser-based experiments, Quantum chemical calculations, RMG, and Techno-Economics.
Moritz Koellner joined the Green Group in August 2020 to conduct graduate research on the techno-economic assessment of alternative powertrains for long-haul trucks in the context of the MIT Energy Initiative Mobility Systems Center.
He received his BS in Mechanical Engineering and Management from the Technical University of Berlin in 2017 and conducted his Bachelor thesis on an Experimental Analysis of the Axial Play of Exhaust Gas Turbochargers. During his BS, he did an internship at SIEMENS Mobility in the context of the eHighway project and visited the Georgia Institute of Technology studying Mechanical Engineering.
After his BS, Moritz started two Master programs, studying Automotive Engineering and Mechanical Engineering and Management simultaneously. He is expected to graduate from both programs in March 2021. During his MS, he worked on advanced concept development of Plug-In Hybrid powertrains at the automotive service provider IAV GmbH until August 2020. He also engaged in FaSTTUBe designing a formula style racecar.
Moritz has a passion for the advancement of clean future mobility reducing greenhouse gas emissions to combat global warming. He is especially interested in novel vehicle technologies and the (behavioral) economics that govern their market diffusion. Alongside mobility, Moritz is also highly engaged in working for better privacy laws and against indiscriminate mass surveillance.
Nathan Morgan Nathan Morgan hails from the beautifully wet Seattle in Washington State. He enjoyed chemistry and math in high school so majoring in chemical engineering at Brigham Young University (BYU) in Utah was a natural choice. After his freshman year, Nathan took a two year leave of absence to volunteer in Thailand. At BYU, Nathan joined Dr. Dan Ess's computational chemistry research group and work on modeling ethylene oligomerization by chromium based organometallic catalysts. Other research projects included coding algorithms for spin-surface hopping molecular dynamics and determining reaction mechanisms for highly substituted aziridine production. After graduating with a B.S. from BYU in 2022, Nathan began studying a Ph.D. in chemical engineering at MIT. He joined the Green group because of his interest in kinetics and computational modeling. His first project involves predicting the effects of solvation on reactions.Outside of research, Nathan enjoys sudoku and nonogram puzzles and walking along the Charles river.
Oscar Wu began researching in the Green group since July 2018 as a Ph.D. student in Chemical Engineering at MIT. He has been working on modeling active pharmaceutical ingredients degradation at low temperature and condensed phases.
Oscar received his B.S. in Chemical Engineering with Highest Honors from UC Santa Barbara in June 2018. During his undergrad, Oscar joined Prof. Mike Gordon's group in June 2015 and researched on developing surface modification methods that deliver broadband, angle-independent, anti-reflective behavior to semiconductor optoelectronics in the visible and infrared spectral ranges for enhanced device efficiency. Along with Gordon lab members, he developed a simple, scalable, and substrate-independent dip-coating method to fabricate synthetic moth-eye anti-reflectors. He then adapted and applied this method to enhance light extraction of blue-green InGaN/GaN multi-quantum well light-emitting diodes for high-performance solid-state white lighting.
Oscar was born and raised in Nanjing, a Chinese city famous for its duck dishes (a must try!). In his spare time, Oscar likes reading periodicals, watching stand-up comedies (George Carlin is his favorite), listening to '80s pop hits, browsing xkcd, playing LEGO, outing with friends, visiting museums, thinking what to eat for dinner and occasionally daydreaming.
Keenly interested in chemistry and environmental engineering, I attended the department of chemical engineering in National Taiwan University for undergraduate and obtained my B.E. degree in 2017. My study there helped me acquire both theoretical and practical knowledge. Given my interest, I joined Dr. Wen-Chang Chen's group to do research in polymer and photoelectric materials, and focused on AgNWs electrode FET (Field Effect Transistor) on flexible substrate. I also worked on organic synthesis and characterization of photosensitive polyimide and its coating application in industry during my RA in NTU.
In 2016 summer, I worked as an intern in Uwin Nanotech Co. and my internship confirmed me that eco-friendliness should be a bedrock principle for industrial manufacturing. There I participated in the recycling process, learning how to retrieve gold from scrap electronic parts using non-toxic solvent rather than aqua regia. The conducting process consists of discomposing, carbonization and so on. Finally, we got more than 4 kilograms of gold bullion without causing environmental pollution, an invaluable experience that fortified my determination to probe into the field of energy and environment.
Now I am a first year PhD student in MIT as well as a newly joined member in Dr. William H. Green's lab. My on-going project is automatic fragment modeling, which is about generating detailed mechanism for large molecules which is not able to be processed by regular computing method. Large molecules will be chopped into smaller pieces whose information will be transferred into a software called RMG (Reaction Mechanism Generator) to generate pseudo-mechanisms for fragments. After getting fragments' distribution of concentration, reattachment is appropriately applied to obtain products.
Yi-Pei Li was born and grew up in Taiwan. He received his BSc in Chemical Engineering from the National Taiwan University in 2009. During his Bachelor's degree, he began his research with Prof. Shiang-Tai Lin as an undergraduate researcher, developing a mathematical model for the simulation of the efficiency of bulk heterojunction solar cells.
In the fall of 2011, Yi-Pei went to the University of California at Berkeley to pursue his PhD in Chemical Engineering, co-advised by Prof. Alexis T. Bell and Prof. Martin Head-Gordon. During his PhD, he focused on studying reactions occurring in zeolite catalysts using quantum mechanics/molecular mechanics (QM/MM) simulations. He derived reliable force field parameters in conjugation with a thermo correction for anharmonic molecular motions to accurately simulate adsorptions and reactions and investigated detailed mechanisms and catalytic activities for complicated reactions of biomass-related compounds in zeolites.
After receiving his PhD, Yi-Pei joined the Green Group in September 2016. He is now working on reactions involving sulfur containing species and an automatic scheme for reaction discovery. In his spare time he enjoys traveling and photography.