Dana Research Group

Fundamental and Applied Chemical Kinetics

Closed-loop platforms that drive chemical discovery
through automated hypothesis generation,
refinement, validation, and revision

We focus on a central problem in chemistry and engineering:

How to quantitatively predict the reactivity of chemical systems?

Ethylamine
Resonance

RESEARCH DIRECTIONS

THEORY

Computing accurate properties of chemical species considering conjugated internal rotations

3D reaction transition states searches

Automating chemical kinetic model refinement and revision based on quantum-chemical computations

ENGINEERING

Developing computational and experimental approaches to accelerate R&D in the chemical sciences

Enabling autonomous discovery: closed-loop platforms combining software and hardware to drive the discovery of processes through automated hypothesis generation, refinement, validation, and revision

APPLICATIONS

Shelf life predictions of pharmaceuticals

Designing robust fuel cell membranes

Understanding combustion of alternative fuels such as ammonia and bio-fuels

Developing advanced areal and space  propulsion fuels


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.
He is a recipient of The MolSSI Software Fellowship
and The Mortimer B. Zuckerman Scholarship in STEM Leadership.

Graduate Students

Calvin Pieters

Calvin Pieters
(PhD)

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

José María Velasco

José María Velasco
(MSc)

Joined the group in April 2021. His research focuses on automated modeling of ammonia combustion.

Nelly Mitnik

Nelly Mitnik
(MSc)

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

Kfir Kaplan

Kfir Kaplan
(MSc)

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

Lilach Naamat

Lilach Naamat (MSc)

Joined the group in October 2022. Her research focuses on optimizing the building blocks of anionic exchange membranes for fuel cells.

Undergraduate Students

Michal_Keslin

Michal Keslin

Joined the group in March 2022. Her research focuses on modelling satellite in-orbit thruster engine fuel oxidation.

Oran Zucker

Oran Zucker

Joined the group in October 2022. His research focuses on modelling satellite in-orbit thruster engine fuel oxidation.

Romi Cohen

Romi Cohen

Joined the group in October 2022. Her research focuses on 3D atom mapping.

Gali Bar-Shalom

Gali Bar-Shalom

Joined the group in October 2022. Her research focuses on modelling scram jet fuel thermolysis.

Dafna Kerpner

Dafna Kerpner

Joined the group in October 2022. Her research focuses on modelling scram jet fuel thermolysis.

Nadav Deutsch

Nadav Deutsch

Joined the group in March 2022. His research focuses on automating chemical reaction transition state searches.

Tom Dvir

Tom Dvir

Joined the group in October 2022. His research focuses on automating chemical reaction transition state searches.

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. Fee 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.

LAB MANAGER

Running the wet lab, leading research projects and conducting independent research. Supporting students, writing scientific papers, protocols, and reports.

Requirements:

  • MSc/PhD in Chemical Engineering or a related field
  • Excellent English and Hebrew oral & written proficiency
  • Experience in experimental lab work
  • Excellent Management and organization skills
  • Excellent interpersonal relations

Advantageous background:

Chemical kinetics, Reactor engineering, Heterogeneous catalysis

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 Physical Sciences
  • A working style that demonstrates initiative
  • Willingness to take on considerable individual responsibility
  • The ability to work effectively in a teaming environment

Candidates should 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 – GENERAL

MEDIA – TECHNICAL

PUBLICATIONS

2022

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,

ChemRxiv 2022, DOI: 10.26434/chemrxiv-2022-4klsm (In Press)

images_large_ci2c00965_0006

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, and William H. Green,

The RMG Database for Chemical Property Prediction,

Chemical Information 2022, 62(20), 4906–4915

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

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

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

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

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

 

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

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

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

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

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

2018

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

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

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

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

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

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)

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

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

2015

Safety

A. Grinberg Dana, G.E. Shter, G.S. Grader,

Nitrogen-based alternative fuel: Safety considerations,

Energy Technology 2015, 3(9), 976–981

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

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

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)

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)

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

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

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