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.

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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

Alon Grinberg Dana

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

Ido Lieberman

Joined the group in October 2023.

Sustainable aviation fuels (SAF) Project Manager

Julia

Julia Pavlov

Joined the group in April 2023.

Leading Developer of Virtual Reality Projects

Graduate Students

Calvin Pieters

Calvin Pieters
(PhD)

Joined the group in November 2022. His research focuses on combining modeling and experimental approaches.

Lilach Naamat

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

Jintao Wu
(PhD)

Joined the group in May 2023. His research focuses on simulating electrochemical cells.

Esti

Esty Ritov
(PhD)

Joined the group in May 2024. Her research focuses on modeling 2D material sysnthesis processes.

Kfir Kaplan

Kfir Kaplan
(PhD)

Joined the group in December 2020. His research focuses on efficient partition function computations for complex chemical systems.

Nelly Mitnik

Nelly Mitnik
(MSc)

Joined the group in September 2021. Her research focuses on automated chemical model revision.

Michal_Keslin

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

Sharon Haba (MSc)

Joined the group in December 2020. Her research focuses on modelling the shelf life of pharmaceutical drugs.

Leen

Leen Fahoum (MSc)

Joined the group in June 2023. Her research focuses on automated retrosynthesis pathways.

Benjamin

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

MichalP

Michal Postolov

Administrative Manager
& Research Assistant

Gal

Gal Hillel

VR Developer

Ron

Ron Nir-Paz

Research Assistant

Hosain

Hosain Zbedat

Research Assistant

Yarin

Yarin Levi

Research Assistant

Cyril

Cyril Omar

Research Assistant

Sam

Sam Cogan

Research Assistant

Group Alumni

José María Velasco

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-logo

ARC: THE AUTOMATED RATE CALCULATOR

A tool for automating electronic structure calculation and attaining thermo-kinetic data relevant for chemical kinetic modelling.

T3_logo_small

T3: THE TANDOM TOOL

The Tandom Tool (T3) is a software package that performs automated kinetic model generation and refinement.

TCKDB

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

Untitled-1

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

2023.11.29 a R5 flux

K. Kaplan, M. Keslin, A. Grinberg Dana,

Reactions of Hydroperoxyl in Ammonia Oxidation,

Submitted

 

Tags: Ammonia

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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

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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,

Biodegradable, Biocompatible, and Implantable Multifunctional Sensing Platform for Cardiac MonitoringTowards Accurate Quantum Mechanical Thermochemistry: (1) Extensible Implementation and Comparison of Bond Additivity Corrections and Isodesmic Reactions,

ACS Sens. 2024, 9(1), 126–138

 

Tags: Sensors, Neural networks

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H. Wu, A.M. Payne, H.-W. Pang, A. Menon, C.A. Grambow, D.S. Ranasinghe, X. Dong, A. Grinberg Dana, W.H. Green,

Towards Accurate Quantum Mechanical Thermochemistry: (1) Extensible Implementation and Comparison of Bond Additivity Corrections and Isodesmic Reactions,

J. Phys. Chem. A 2024

 

Tags: Thermodynamics

2023

explorer

Matthew S. Johnson, Alon Grinberg Dana, William H. Green,

A workflow for automatic generation and efficient refinement of individual pressure-dependent networks,

Combustion and Flame 2023, 257(1), 112516

 

Tags: PDep

Pressure-dependent network

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,

Automated Reaction Kinetics and Network Exploration (Arkane): A Statistical Mechanics, Thermodynamics, Transition State Theory, and Master Equation Software,

International Journal of Chemical Kinetics 2023, 55(6), 300–323

 

Tags: Statmech, Thermodynamics, PDep

2022

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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

Non-physical species 1

N. Mitnik, S. Haba, A. Grinberg Dana,

Non-physical species in chemical kinetic models: A case study of diazenyl hydroxy and diazenyl peroxide,

ChemPhysChem 2022, e202200373

 

Tags: Non-physical species

APIOxy

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

NH3

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

NH3 Publications in Fuel

O. Herbinet, P. Bartocci, A. Grinberg Dana,

On the Use of Ammonia as a Fuel – A Perspective,

Fuel  Communications 2022, 11, 100064

 

Tags: Ammonia

NH3 numerical modelling

J.S. Cardoso, V. Silva, D. Eusebio, L.A.C. Tarelho, M.J. Hall, A. Grinberg Dana,

Numerical modelling of ammonia-coal co-firing in a pilot-scale fluidized bed reactor: Influence of ammonia addition for emissions control,

Energy Conversion and Management 2022, 254(15), 115226

 

Tags: Ammonia

 

2021

The "Soup"

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

RMG 3.0

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

NH3 Review

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

Resonance

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

N3H5

A. Grinberg Dana, K.B. Moore, A.W. Jasper, W.H. Green,

Large Intermediates in Hydrazine Decomposition: A Theoretical Study of the N3H5 and N4H6 Potential Energy Surfaces,

The Journal of Physical Chemistry A 2019, 123(22), 4679–4692

 

Tags: Hydrazine, Ammonia

2018

n-pentane + NOx

H. Zhao, A. Grinberg Dana, Z. Zhang, W.H. Green, Y. Ju,

Experimental and modeling study of the mutual oxidation of n-pentane and nitrogen dioxide at low and high temperatures in a jet stirred reactor,

Energy 2018, 165(B), 727–738

 

Tags: Modelling

Ethylamine oxidation

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

JP10

A. Naor, D. Michaels, A. Grinberg Dana,

Automatic generation of reduced chemical mechanisms of liquid aviation fuels for application in combustion dynamics computations,

56th AIAA Aerospace Sciences Meeting, AIAA SciTech Forum, (AIAA 2018-0138) 2018

 

Tags: Modelling

2017

CH4 extinction strain rate

A. Grinberg Dana, S. Gudiyella, W.H. Green, S.J. Shanbhogue, D. Michaels, N.W. Chakroun, A. Ghoniem,

Automated Generation of Chemical Mechanisms for Predicting Extinction Strain Rates with Applications in Flame Stabilization and Combustion Instabilities,

55th AIAA Aerospace Sciences Meeting, AIAA SciTech Forum, (AIAA 2017–0835) 2017

 

Tags: Modelling, Extinction strain rate

2016

2016-Corrosion

M. Starostin, A. Grinberg Dana, O. Dinner, G.E. Shter, G.S. Grader,

High-Temperature Corrosion of Stainless Steels and Ni Alloys During Combustion of Urea–Ammonium Nitrate (UAN) Fuel,

Oxidation of Metals 2016, 87(1-2), 39–56

 

Tags: Corrosion, Nitrogen-based fuels

Plug Flow Reactor

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

Power to fuel to power analysis

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

Simulations

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

Lanuel

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

Safety

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

Pressure effect

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

NHAF

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

Bridge

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

Nirgogen- vs. Carbon-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

Corrosion

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

Thermal Analysis

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

Continuous Combustion

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