Dana Research Group
Fundamental and Applied Chemical Kinetics
Dr. Alon Grinberg Dana
Our group works on fundamental and applied chemical kinetics.
We are proponents of automated approaches for
predictive chemical kinetic model generation and refinement.
We develop automated computational tools in the space of
chemical kinetic modeling and intelligent material design.
Using the tools we develop, we primarily focus on a central problem in chemistry and engineering:
Can we predict how a reactive chemical system will evolve in time?
RESEARCH DIRECTIONS
THEORY
ENGINEERING
APPLICATIONS
Computing accurate thermodynamic properties of complex chemical species considering conjugated internal rotations
Intelligent generative search of novel molecules to optimize multi-variable target functions
Energy:
Sustainable aviation fuels (SAF), satellite propellants, biofuels, fuel cells, CO2 conversion
Autimating reaction transition state searches using neural networks, atom mapping, and intelligent generative searches
A cyber-physical system (CPS) for automated hypothesis generation, refinement, validation, and revision
Pharma:
Predicting drug shelf life, simulating lipid nano-particle interactions with proteins, retro-synthesis
Automating chemical kinetic model refinement and revision based on quantum-chemical computations
Developing computational and experimental approaches to accelerate R&D in the chemical sciences
Electronics:
2D materials, modeling synthesis routes, block co-polymers
MEET THE TEAM
Asst. Prof. Alon Grinberg Dana
Alon has a BSc in Biochemical Engineering ('10)
and a PhD in Energy Engineering ('15), both from the Technion.
He was a Postdoctoral Researcher at MIT ('15-'20),
and opened his Technion group in 2020.
Alon is the Head of the Israeli Sustainable Aviation Fuel (iSAF) Knowledge Center
Our group is affiliated with the Grand Technion Energy Program,
the Technion Artificial Intelligence Hub,
and the Technion Autonomous Systems Program.
Project Managers
Ido Lieberman
Joined the group in October 2023.
Sustainable aviation fuels (SAF) Project Manager
Julia Pavlov
Joined the group in April 2023.
Leading Developer of Virtual Reality Projects
Graduate Students
Calvin Pieters
(PhD)
Joined the group in November 2022. His research focuses on combining modeling and experimental approaches.
Lilach Naamat (PhD)
Joined the group in October 2022. Her research focuses on optimizing the building blocks of anionic exchange membranes for fuel cells.
Jintao Wu
(PhD)
Joined the group in May 2023. His research focuses on simulating electrochemical cells.
Esty Ritov
(PhD)
Joined the group in May 2024. Her research focuses on modeling 2D material sysnthesis processes.
Kfir Kaplan
(MSc)
Joined the group in December 2020. His research focuses on efficient partition function computations for complex chemical systems.
Nelly Mitnik
(MSc)
Joined the group in September 2021. Her research focuses on automated chemical model revision.
Michal Keslin (MSc)
Joined the group in March 2021. Her research focuses on modelling satellite in-orbit thruster engine fuel oxidation and jet fuel pyrolysis.
Sharon Haba (MSc)
Joined the group in December 2020. Her research focuses on modelling the shelf life of pharmaceutical drugs.
Leen Fahoum (MSc)
Joined the group in June 2023. Her research focuses on automated retrosynthesis pathways.
Benjamin Shugaev (ME)
Joined the group in June 2023. His research focuses on applying computational tools to nano-particles for targeted drug delivery.
Undergraduate Students
Michal Postolov
Administrative Manager
& Research Assistant
Gal Hillel
VR Developer
Ron Nir-Paz
Research Assistant
Hosain Zbedat
Research Assistant
Yarin Levi
Research Assistant
Cyril Omar
Research Assistant
Sam Cogan
Research Assistant
Group Alumni
José María Velasco
MSc '23, currentlly works at Honeywell
SOFTWARE
We also disseminate our work through high-quality open-source software packages that our group develops and maintains
ARC: THE AUTOMATED RATE CALCULATOR
A tool for automating electronic structure calculation and attaining thermo-kinetic data relevant for chemical kinetic modelling.
T3: THE TANDOM TOOL
The Tandom Tool (T3) is a software package that performs automated kinetic model generation and refinement.
TCKDB: THEORETICAL CHEMICAL KINETICS DATABSE
Supports the international chemical kinetics community by addressing a necessity to standardize data and make it conveniently available for all.
AVAILABLE POSITIONS
Join us to develop together a new platform technology and get invaluable experience and skill in advanced computation tools. Feel free to contact Alon to inquire about specific current open projects.
We are committed to creating a diverse environment and provide equal opportunity for all.
GRADUATE STUDENTS
We are looking for excellent Graduate Students (for MSc and PhD tracks) to lead exciting research projects.
Candidates should have:
- A BSc in Engineering or Chemical/Physical Sciences
- A working style that demonstrates initiative
- Willingness to take on considerable individual responsibility
- The ability to work effectively in a teaming environment
- Excellent written and verbal communication skills in English
Candidates are requested to submit a CV, a brief statement of research interests, a letter of intent, and a copy of their transcripts.
POSTDOCS
Interested postdocs with experience in chemical kinetics and/or computational chemistry are invite to submit a CV, a brief statement of research interests, a letter of intent, and selected relevant publications.
UNDERGRADUATES
Undergraduate students from the Technion looking for research opportunities (for credit) are welcome to contact us.
This is an excellent opportunity to intimately familiarize yourself with a team before becoming a Graduate Student in our group.
MEDIA
PUBLICATIONS
2024
A. Balaji-Wright, J. Wu, A.N. Shocron, A. Grinberg Dana, M. Suss, A. Mania,
Understanding degradation of capacitive deionization cells:
full–cell simulations with anode corrosion,
Submitted
Tags: Fuel Cells
K. Kaplan, M. Keslin, A. Grinberg Dana,
Reactions of Hydroperoxyl in Ammonia Oxidation,
Submitted
Tags: Ammonia
R. Cai, I. Weisbord, S. Caspi, L.Naamat, L. Kornblum, A. Grinberg Dana, T. Segal-Peretz,
Rational Design and Fabrication of Block Copolymer Templated Hafnium Oxide Nanostructures,
Chem. Mater. 2024, 36(3), 1591-1601
Tags: Nanostructures
R. Omar, W. Saliba, M. Khatib, Y. Zheng, C. Pieters, H. Oved, E. Silberman, O. Zohar, Z. Hu, V. Kloper, Y.Y. Broza, T. Dvir, A. Grinberg Dana, Y. Wang, H. Haick,
ACS Sens. 2024, 9(1), 126–138
Tags: Sensors, Neural networks
2023
A. Mark Payne , Haoyang Wu, Hao-Wei Pang, Colin A. Grambow, Duminda S. Ranasinghe, Xiaorui Dong, Alon Grinberg Dana, William H. Green,
ChemRxiv 2023
Tags: Thermodynamics
Matthew S. Johnson, Alon Grinberg Dana, William H. Green,
Combustion and Flame 2023, 257(1), 112516
Tags: PDep
A. Grinberg Dana, M.S. Johnson, J.W. Allen, S. Sharma, S. Raman, M. Liu, C.W. Gao, C.A. Grambow, M.J. Goldman, D.S. Ranasinghe, R.J. Gillis, A.M. Payne, Y.-P Li, E.E. Dames, Z.J. Buras, N.M. Vandewiele, N.W. Yee, S.S. Merchant, B. Buesser, C.A. Class, C.F. Goldsmith, R.H. West, W.H. Green,
International Journal of Chemical Kinetics 2023, 55(6), 300–323
Tags: Statmech, Thermodynamics, PDep
2022
Matthew S. Johnson, Xiaorui Dong, Alon Grinberg Dana, Yunsie Chung, David Farina, Jr., Ryan J. Gillis, Mengjie Liu, Nathan W. Yee, Katrin Blondal, Emily Mazeau, Colin A. Grambow, A. Mark Payne, Kevin A. Spiekermann, Hao-Wei Pang, C. Franklin Goldsmith, Richard H. West, William H. Green,
The RMG Database for Chemical Property Prediction,
Chemical Information 2022, 62(20), 4906–4915
Tags: Model generation, database
N. Mitnik, S. Haba, A. Grinberg Dana,
ChemPhysChem 2022, e202200373
Tags: Non-physical species
H. Wu, A. Grinberg Dana, D.S. Ranasinghe, F.C. Pickard, G.P.F. Wood, T. Zelesky, G.W. Sluggett, J. Mustakis, W.H. Green,
Kinetic Modeling of API Oxidation: (2) Imipramine Stress Testing,
Molecular Pharmaceutics 2022, 19(5), 1526–1539
Tags: Drug degradation
A. Grinberg Dana, O. Herbinet,
Editorial for the special issue on ammonia as a fuel solution for future decarbonized energy systems,
Fuel Communications 2022, 11, 100067
Tags: Ammonia
O. Herbinet, P. Bartocci, A. Grinberg Dana,
On the Use of Ammonia as a Fuel – A Perspective,
Fuel Communications 2022, 11, 100064
Tags: Ammonia
J.S. Cardoso, V. Silva, D. Eusebio, L.A.C. Tarelho, M.J. Hall, A. Grinberg Dana,
Energy Conversion and Management 2022, 254(15), 115226
Tags: Ammonia
2021
A. Grinberg Dana, H. Wu, D.S. Ranasinghe, F.C. Pickard, G.P.F. Wood, T. Zelesky, G.W. Slugget, J. Mustakis, W.H. Green,
Kinetic Modeling of API Oxidation: 1. The AIBN/H2O/CH3OH Radical “Soup”,
Molecular Pharmaceutics 2021, 18(8), 3037–3049
Tags: Drug degradation
M. Liu, A. Grinberg Dana, M.S. Johnson, M.J. Goldman, A. Jocher, A.M. Payne, C.A. Grambow, K. Han, N.W. Yee, E.J. Mazeau, K. Blondal, R.H. West, C.F. Goldsmith, W.H. Green,
Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation,
Journal of Chemical Information and Modeling 2021, 61(6), 2686–2696
Tags: Model generation
2020
O. Elishav, B. Mosevitzky Lis, E.M. Miller, D.J. Arent, A. Valera-Medina,
A. Grinberg Dana, G.E. Shter, G.S. Grader,
Progress and Prospective of Nitrogen-Based Alternative Fuels,
Chemical Reviews 2020, 120(12), 5352–5436
Tags: Ammonia, Review
2019
A. Grinberg Dana, M. Liu, W.H. Green,
Automated Chemical Resonance Generation and Structure Filtration for Kinetic Modeling,
International Journal of Chemical Kinetics 2019, 51(10), 760–776
Tags: Resonance
A. Grinberg Dana, K.B. Moore, A.W. Jasper, W.H. Green,
The Journal of Physical Chemistry A 2019, 123(22), 4679–4692
Tags: Hydrazine, Ammonia
2018
H. Zhao, A. Grinberg Dana, Z. Zhang, W.H. Green, Y. Ju,
Energy 2018, 165(B), 727–738
Tags: Modelling
A. Grinberg Dana, B. Buesser, S.S. Merchant, W.H. Green,
Automated Reaction Mechanism Generation Including Nitrogen as a Heteroatom,
International Journal of Chemical Kinetics 2018, 50(4), 243–258
Tags: Modelling
A. Naor, D. Michaels, A. Grinberg Dana,
56th AIAA Aerospace Sciences Meeting, AIAA SciTech Forum, (AIAA 2018-0138) 2018
Tags: Modelling
2017
A. Grinberg Dana, S. Gudiyella, W.H. Green, S.J. Shanbhogue, D. Michaels, N.W. Chakroun, A. Ghoniem,
55th AIAA Aerospace Sciences Meeting, AIAA SciTech Forum, (AIAA 2017–0835) 2017
Tags: Modelling, Extinction strain rate
2016
M. Starostin, A. Grinberg Dana, O. Dinner, G.E. Shter, G.S. Grader,
Oxidation of Metals 2016, 87(1-2), 39–56
Tags: Corrosion, Nitrogen-based fuels
A. Grinberg Dana, B. Mosevitzky, G. Tvil, M. Epstein, G.E. Shter, G.S. Grader,
Flow reactor combustion of aqueous urea ammonium nitrate fuel,
Energy & Fuels 2016, 30, 2474–2477
Tags: Nitrogen-based fuels
A. Grinberg Dana, O. Elishav, A. Bardow, G.E. Shter, G.S. Grader,
Nitrogen-based fuels: A power to fuel to power analysis,
Angewandte Chemie 2016, 55, 8798–88058
Highlighted in: ChemInform 2016, 47(38)
Tags: Nitrogen-based fuels, Ammonia
B. Mosevitzky, A. Grinberg Dana, G.E. Shter, G.S. Grader,
Combustion simulations of aqueous ammonium nitrate monofuel at high pressures,
Combustion and Flame 2016, 166, 295–306
Tags: Nitrogen-based fuels, Modelling
A. Grinberg Dana, G.E. Shter, G.S. Grader,
Nitrogen-based alternative fuel: Progress and future prospects,
Energy Technology 2016, 4(1), 7–18
Tags: Nitrogen-based fuels, Review
2015
A. Grinberg Dana, G.E. Shter, G.S. Grader,
Nitrogen-based alternative fuel: Safety considerations,
Energy Technology 2015, 3(9), 976–981
Tags: Nitrogen-based fuels
A. Grinberg Dana, G. Tvil, L. Winter, G.E. Shter, G.S. Grader,
Pressure effect on the combustion of aqueous urea ammonium nitrate alternative fuel,
Fuel 2015, 159, 500–507
Tags: Nitrogen-based fuels
B. Mosevitzky, A. Grinberg Dana, G.E. Shter, G.S. Grader,
Validation of an aqueous UAN alternative fuel combustion mechanism,
7th European Combustion Meeting 2015
Tags: Nitrogen-based fuels
A. Grinberg Dana, O. Elishav, G.E. Shter, G.S. Grader,
Nitrogen-based alternative fuel for sustainable chemical hydrogen storage,
Ecology and the Environment 2015 (In Hebrew)
Tags: Nitrogen-based fuels
A. Grinberg Dana, G.E. Shter, G.S. Grader,
Nitrogen-based alternative fuel,
The Israeli Institute for Energy and the Environment 2015
(In Hebrew)
Tags: Nitrogen-based fuels
2014
A. Grinberg Dana, M. Starostin, G.E. Shter, A. Buk, O. Dinner, G.S. Grader,
Metal corrosion screening in a nitrogen-based fuel at high temperature and pressure,
Oxidation of Metals 2014, 82(5-6), 491–508
Tags: Corrosion, Nitrogen-based fuels
A. Grinberg Dana, G.E. Shter, G.S. Grader,
Thermal analysis of aqueous urea ammonium nitrate alternative fuel,
RSC Advances 2014, 4(66), 34836–34848
Tags: Nitrogen-based fuels
A. Grinberg Dana, G.E. Shter, G.S. Grader,
Nitrogen-based alternative fuel: an environmentally friendly combustion approach,
RSC Advances 2014, 4(20), 10051–10059
Tags: Nitrogen-based fuels