
- Franklin Goldsmith
- Chemical & Environmental Engineering
- School of Engineering
- Brown University
- Box D, 184 Hope St.
- Providence, RI 02912 USA
I will be on sabbatical from July, 2022 through August, 2023. I will be returning to the Fritz-Haber Institute in Berlin -- this time to the Theory Department, where I will work with Karsten Reuter and his team.
It gives me great pleasure to announce that Katrín Blöndal successfully defended her Ph.D. dissertation "Advanced Adsorbate Thermochemistry Computations and Improved Microkinetic Modeling". Katrín will stick around for a short-term postdoc in the group. Well done, Dr. Blöndal!
One consequence of the pandemic is that I haven't updated the news feed in 2.5 years. A lot has happend (obviously), but I'm not going to try to summarize all of it. Avik left to join NIST, Chris left to join FM Global, and Aaron graduated and now works for Novartis. Gandhali and Bjarne joined as post-docs, and Caroline, Siddha, and Youbin joined as PhD students. Despite all the events in the world, the group managed to do some great science and write a lot of great papers, which you can find in the publications page. Oh, I also got tenure!
Welcome to Eduardo Guzmán, a new Ph.D. in the group. Eduardo comes to Brown from the University of Rhode Island, where he studied Chemical Engineering, Mathematics, and French. Welcome!
Welcome to Dr. Rachel Schwind, a new post-doc in the group. Rachel completed her Ph.D. in Mechanical Engineering at the University of Michigan under Prof. Margaret Wooldridge. Rachel will be working on the new high-pressure strand burner. Welcome!
Welcome to Dr. Mostafa Abedi, a new post-doc in the group. Mostafa completed his Ph.D. in Chemistry at the Technical University of Denmark under Prof. Klaus Møller. Mostafa will be working on transition state theory under real-gas conditions. Welcome!
Jongyoon presented "Non-Oxidative Methane Conversion: Coupling Gas-Phase and Surface Models of Fe Single-Site Catalysts". Franklin presented "Pyrolysis, Laminar Flame Speeds, and Ignition Delay Times for Isopropyl Nitrate".
"Accurate Thermochemistry of Novel Energetic Fused Tricyclic 1,2,3,4-Tetrazine Nitro Derivatives from Local Coupled Cluster Methods"
Vitaly Kiselev and C. Franklin Goldsmith
Journal of Physical Chemistry A, 123: 9818−9827, 2019. DOI:10.1021/acs.jpca.9b08356
Welcome to Dr. Avik Mahata, a new post-doc in the group. Avik completed his Ph.D. in the Department of Materials Science and Engineering at Missouri University of Science and Technology under with Professor Mohsen Asle Zaeem. Avik will be working on machine learning potentials and forces for molecular dynamics, as part of the large DOE project centered here at Brown. Welcome!
It gives me great pleasure to announce that Xi Chen successfully defended her Ph.D. dissertation "The Application of Variational Transitions State Theory in Combustion Related Reactions". Xi is off to begin her career as a data scientist at Amazon. Well done, Dr. Chen!
The Goldsmith group is excited to announce a new award! This grant from the NSF CSSI is the first funding to support development of Cantera. The team consists of Steven DeCaluwe, Bob Kee, and Greg Jackson at CSM, Kyle Niemeyer at Oregon State, Ray Speth at MIT, Bryan Weber at UConn, and Richard West at Northeastern.
"Computer-Generated Kinetics for Coupled Heterogeneous/Homogeneous Systems: A Case Study in Catalytic Combustion of Methane on Platinum"
Katrin Blondal, Jelena Jelic, Emily Mazeau, Felix Studt, Richard H. West, and C. Franklin Goldsmith
Industrial & Engineering Chemistry Research, 58: 17682−17691, 2019. DOI:10.1021/acs.iecr.9b01464
Welcome to Dr. Christopher Almodovar, a new post-doc in the group. Chris completed his Ph.D. in Mechanical Engineering at Stanford in the High Temperature Gas Dynamics Laboratory under Ron Hanson. Chris will be adding new spectroscopic detection methods to the shock tube, among other activities. Welcome!
Welcome to Bjarne Kreitz, a visiting PhD student from the Institut für Chemische und Elektrochemische Verfahrenstechnik at the Technische Universität Clausthal, Germany. Bjarne will working on methanation chemistry on nickel using RMG. Welcome!
Meanwhile, in Chicago, Jongyoon and Katrin represented the group in Chicago. Jongyoon presented "Non-Oxidative Methane Conversion: Coupling Gas-Phase and Surface Models of Fe Single-Site Catalysts". Katrin presented "Accurate Microkinetic Mechanisms for Homogeneous/Heterogeneous Coupled Systems: A Case Study of Catalytic Combustion Using Rmg-Cat", as well as co-authored a talk with Emily Mazeau (Northeastern), "Automated Construction of Microkinetic Models with Rmg-Cat for Mapping the Degree of Rate Control". Well done, Jongyoon and Katrin!
The Goldsmith Group is on the road again, this time to France! Malte Döntgen presented his first shock tube results "Shock tube study of the pyrolysis kinetics of di- and trimethoxy methane". Mark Fuller presented "Pyrolysis mechanism and kinetics of isopropyl nitrate". Franklin gave a plenary lecture "On the combustion chemistry of alkyl nitrates", as well as "Coupling between gas-phase and surface Chemistry in ctalytic combustion". Well done, Malte and Mark!
"A modular, multi-diagnostic, automated shock tube for gas-phase chemistry"
Mark E. Fuller, Mal Skowron, Robert S. Tranter, and C. Franklin Goldsmith
Review of Scientific Instruments, 90, 064104 1-8, 2019. DOI:10.1063/1.5095077
"Shock Tube Laser Schlieren Study of the Pyrolysis of Isopropyl Nitrate"
Mark E. Fuller and C. Franklin Goldsmith
Journal of Physical Chemistry A, 123: 5866−5876, 2019. DOI:10.1021/acs.jpca.9b03325
The Goldsmith Group travels to Germany! Franklin co-organized (together with Richard West and Mike Burke) a mini-symposium on New Techniques in Computational Kinetics. Xi Chen presented "Automating rate constants for barrierless reactions". In a separation session, Mark Fuller presented "Validation of a detailed kinetic mechanism for monopropellant combustion". And last but not least, Katrin gave her first international conference presentation "Catalytic combustion of methane on platinum: a case study for RMG-Cat". Well done, group!
It gives me great pleasure to announce that Mark Fuller successfully defended his Ph.D. dissertation "Design and Construction of a Shock Tube Facility for Investigations of Nitrogenated Fuel Additives". Mark is off to Aachen to begin a postdoc with Alex Heufer. Well done, Dr. Fuller!
"Accurate Prediction of Bond Dissociation Energies and Barrier Heights for High-Energy Caged Nitro and Nitroamino Compounds Using a Coupled Cluster Theory"
Vitaly Kiselev and C. Franklin Goldsmith
Journal of Physical Chemistry A, 123: 4883-4890, 2019. DOI:10.1021/acs.jpca.9b01506
The Goldsmith Group travels to California! Xi Chen presented "The application of artificial neural network in variational transition state theory"; Mark Fuller presented "A diaphragmless, fire-by- wire shock tube for high-temperature and low-pressure kinetics"; Aaron presented "Impact of vinylic radicals + NO on the formation of cyanide-based species"; and Franklin presented the first results of his collaboration with Nabiha Chaumeix, "An experimental and modeling study of laminar flame speeds for isopropyl-nitrate.". Additionally, Prof. Richard West at Northeastern presented his paper with Franklin on "The effects of roaming radical reactions on global combustion properties of transportation fuels". Well done, group!
"Decomposition Kinetics for HONO and HNO2"
Xi Chen, Mark E. Fuller and C. Franklin Goldsmith
Reaction Chemistry and Engineering, 4, 323-333, 2019. DOI:10.1039/c8re00201k
"Toward Reliable Characterization of Energetic Materials: Interplay of Theory and Thermal Analysis in the Study of Thermal Stability of Tetranitroacetimidic Acid (TNAA)"
Vitaly Kiselev, Nikita Muravyev, Konstantin Monogarov, Pavel Gribanov, Andrey Asachenko, Igor Fomenkov, C. Franklin Goldsmith, Alla Pivkina, Nina Gritsan
Physical Chemistry Chemical Physics, 20: 29285-29298, 2018. DOI:10.1039/c8cp05619f
"Thermal dissociation of alkyl nitrites and recombination of alkyl radicals"
John B. Randazzo, Mark E. Fuller, C. Franklin Goldsmith, Robert S. Tranter
Proceedings of the Combustion Institute, 37: 703–710, 2019. DOI:10.1016/j.proci.2018.05.085
"Direct measurements of channel specific rate constants in OH + C3H8 illuminates prompt dissociations of propyl radicals"
Raghu Sivaramakrishnan, C. Franklin Goldsmith, Sebastian Peukert, and Joe V. Michael
Proceedings of the Combustion Institute, 37: 231–238, 2019. DOI:10.1016/j.proci.2018.05.130
"Predictive kinetics for the thermal decomposition of RDX"
Xi Chen and C. Franklin Goldsmith
Proceedings of the Combustion Institute, 37: 3167–3173, 2019. DOI:10.1016/j.proci.2018.06.036
"A Computational Investigation into the Kinetics of NO + CH2CCH and its Effect on NO Reduction"
Aaron D. Danilack and C. Franklin Goldsmith
Proceedings of the Combustion Institute, 37: 687–694, 2019. DOI:10.1016/j.proci.2018.05.070
"On the relative importance of HONO versus HNO2 in low-temperature combustion"
Mark E. Fuller and C. Franklin Goldsmith
Proceedings of the Combustion Institute, 37: 695–702, 2019. DOI:10.1016/j.proci.2018.06.208
"A Computational Investigation into the Combustion Byproducts of a Liquid Monopropellant"
Mark E. Fuller, Richard H. West, and C. Franklin Goldsmith
Proceedings of the Combustion Institute, 37: 5671-5677, 2019. DOI:10.1016/j.proci.2018.05.175
The Goldsmith group is excited to announce a new award! We are now part of the Gas Phase Chemical Physics team within the Basic Energy Sciences program This project will focus on gas-phase rate constants under non-ideal-gas conditions.
The Goldsmith group is excited to announce a new award! Associate Prof. Andrew Peterson is the lead PI on a $3.5M award. Co-PI's include Franklin Goldsmith, Brenda Rubenstein (Chemistry, Brown), A.J. Medford (Chemical Engineering, Georgia Tech), Zach Ulissi (Chemical Engineering, Carnegie Mellon), and Adam Willard (Chemistry, MIT). The Goldsmith Group will focus on (i) using machine learning interatomic potentials within large-scale molecular dynamics simulations, and (ii) developing better methods for computing thermodynamic and kinetic properties of adsorbates under high-coverage conditions.
Welcome to Geyuan Yin, a visiting PhD student from Xi'an' jiaotong University, China. Geyuan will be focused on elementary reactions for combustion. Welcome!
The Goldsmith group is officially able to announce that we're a part of a new effort lead by Judit Zador at Sandia National Laboratory to develop computational tools that will allow scientists and engineers to leverage the next generation exa-scale computers to build predictive models of complex chemical systems including heterogenous catalysis coupled with gas-phase reactions. The Goldsmith group will collaborate extensively with the group of Prof. Richard West (Northeastern) on the development of RMG-Cat. Additional work will be done on improved partition functions for adsorbates.
Welcome to Malte Döntgen, a new postdoctoral research associate. Malte has received the prestigious Feodor Lynen Research Fellowship from the Alexander von Humboldt Foundation. Malte received his Ph.D. from RWTH Aachen University. Most recently, he was a post-doctoral research scholar with Prof. Arkke Eskola at the University of Helsinki. Weclome!
The Goldsmith Group travels to Ireland! We were authors or co-authors on six talks in Dublin. Franklin Goldsmith presented the "A computational investigation into the combustion biproducts of a liquid monopropellant" as well as his project with Raghu "Direct measurements of channel specific rate constants in OH + C3H8", Rob Tranter presented his project in colloboration with Mark Fuller and Franklin Goldsmith "Thermal dissociation of alkyl nitrites and recombination of alkyl radicals", Xi Chen presented "Predictive kinetics for the thermal decomposition of RDX", Aaron Danilack presented "A computational investigation into the kinetics of NO + CH2CCH and its effect on NO reduction", and Mark Fuller presented "On the relative importance of HONO versus HNO2 in low-temperature combustion". All six paper have been accepted for publication. Well done, group!
"A combined photoionization time-of-flight mass spectrometry and laser absorption spectrometry flash photolysis apparatus for simultaneous determination of reaction rates and product branching"
Joshua E. Middaugh, Zachary J. Buras, Mickael Matrat, Te-Chun Chu, Young-Seok Kim, Ionut M. Alecu, AnGayle K. Vasiliou, C. Franklin Goldsmith, and William H. Green
Review of Scientific Instruments, 89: 074102 1-19, 2018. DOI:10.1063/1.5024399
Goldsmith gave a talk "Decomposition Kinetics for HONO and HNO2".
Goldsmith gave a departmental seminar "Chemical kinetics of fuel-bound nitrogen below the thermal NOx limit".
"The impact of roaming radicals on the combustion properties of transportation fuels"
Richard H. West and C. Franklin Goldsmith
Combustion and Flame, 194: 387-395, 2018. DOI:10.1016/j.combustflame.2018.05.020
Goldsmith travels to Maine to participate in the GRC on energetic materials. Post-doc Vitaly Kiselev presented a poster.
Congratulations to Mal Skowron! Mal earned her B.S. in Chemical Engineering. Mal spent more than two years in the shock tube lab and became indispensable team member.
Welcome to Alireza Khorshidi, a new postdoctoral research associate. Alireza just completed his Ph.D. in the School of Engineering at Brown University, where he was one of the principle developers of the open-source package for machine learning in atomistic simulations, Amp, from the Peterson Group. Alireza will be working to implement Amp models in the molecular dynamics package LAMMPS. Weclome!
Goldsmith travels to Durham to give a talk "Teaching Chemistry to a Computer: Automatic Generation of Microkinetic Mechanisms in Heterogeneous Catalysis".
Goldsmith travels to Worcester, MA to give a talk "Automatic Pathway Exploration on Surfaces: Applications towards Microkinetic Mechanisms in Heterogeneous Catalysis".
"High temperature pyrolysis of 2-methyl furan"
Robert S. Tranter, Patrick T. Lynch, John B. Randazzo, James P. A. Lockhart, Xi Chen, and C. Franklin Goldsmith
Physical Chemistry Chemical Physics, 20: 10826-10837, 2018. DOI:10.1039/c7cp07775k
Welcome to Vitaly Kiselev, a new postdoctoral research associate. Vitaly comes to Brown from Novosibirsk State University, where he was a Senior Researcher in the Department of Physics. Welcome!
Goldsmith travels to Lowell to give a talk "Chemical kinetics of fuel-bound nitrogen below the thermal NOx limit".
"A Theoretical and Computational Analysis of the Methyl-Vinyl + O2 Reaction and Its Effects on Propene Combustion"
Xi Chen and C. Franklin Goldsmith
Journal of Physical Chemistry A, 121: 9173-9184, 2017. DOI:10.1021/acs.jpca.7b07594
The Goldsmith group is excited to announce that we're a part of a new effort lead by Judit Zador at Sandia National Laboratory. Details to come.
Welcome to Jongyoon Bae, a new Ph.D. student in the School of Engineering. Jongyoon graduated from the University of Michigan with a B.S. in Chemical Engineering, then received is M.S. from Northwestern. Jongyoon will be co-advised with Prof. Andrew Peterson.
Welcome to Katrin Blondal, a new Ph.D. student in the School of Engineering. Katrin graduated from the University of Iceland with a B.S. in Chemical Engineering.
Franklin Goldsmith presented his work with Richard West on RMG-Cat "Automatic Generation of Microkinetic Mechanisms in Heterogeneous Catalysis".
Mark Fuller presented "Shock tube experimental investigation of pyrolysis of propyl nitrite", Franklin Goldsmith presented "The decomposition kinetics of HONO and HNO2", and Richard West presented our work on RMG-Cat "Computer generated microkinetics: a case study for methane dry reforming".
"An Experimental and Theoretical Study of the Thermal Decomposition of C4H6 Isomers"
James P. A. Lockhart, C. Franklin Goldsmith, John B. Randazzo, Robert S. Tranter
Journal of Physical Chemistry A, 121: 3827-3850, 2017. DOI:10.1021/acs.jpca.7b01186
Mark Fuller presented "HONO decomposition kinetics", and Xi Chen presented "Quantum chemical and kinetic modeling study for methyl-vinyl + O2 reaction". Well done!
"Automatic Generation of Microkinetic Mechanisms in Heterogeneous Catalysis."
C. Franklin Goldsmith and Richard West
Journal of Physical Chemistry C, 121: 9970-9981, 2017. DOI:10.1021/acs.jpcc.7b02133
"Chemical Kinetics of Hydrogen Atom Abstraction from Allylic Sites by 3O2: Implications for Combustion Modelling and Simulation"
Chong-Wen Zhou, John M. Simme, Kieran P. Somers, C. Franklin Goldsmith, Henry J. Curran
Journal of Physical Chemistry A, 121: 1890-1899, 2017. DOI:10.1021/acs.jpca.6b12144
Goldsmith presented three talks at the annual meeting of the American Institute of Chemical Engineers: "Formation and Decomposition Kinetics of HONO and HNO2", "Automatic mechanism generation in heterogeneous catalysis" (with Richard West, Northeastern), and "Theoretical Analysis of Otto Fuel Combustion".
Welcome to Aaron Danilack, a new Ph.D. student in the School of Engineering. Aaron graduated from the Thayer School of Engineering at Dartmouth College. Prior to coming to Brown, Aaron worked for the Institute for Defense Analyses.
"Experimental and Kinetic Modeling Study of C2H2 Oxidation at High Pressure"
Jorge Gimenez-Lopez, Christian Tihic Rasmussen, Hamid Hashemi, Maria U. Alzueta, Yide Gao, Paul Marshall, C. Franklin Goldsmith, Peter Glarbor
International Journal of Chemical Kinetics, 48: 724-738, 2016. DOI:10.1002/kin.21028
"Rate coefficients for fuel+NO2: Predictive kinetics for HONO and HNO2 formation"
Jiajue Chai, C. Franklin Goldsmith
Proceedings of the Combustion Institute, 36: 617-626, 2017. DOI:10.1016/j.proci.2016.06.133
Goldsmith presented a talk on "Predictive kinetics for energetic materials".
Goldsmith presented his paper with Jiajue Chai, "Rate coefficients for RH + NO2: predictive kinetics for HONO and HNO2 formation". This paper, along with Nicole Labbe's paper "Ramifications of including non-equilibrium effects for HCO in flame chemistry" will be published shortly in the Proceedings of the Combustion Institute.
Goldsmith attended the Telluride Science Research Center workshop on Advanced Methods for De Novo Prediction of Chemical Reaction Networks, organized by Jim Pfaendtner and Bill Green. Goldsmith presented his work with Richard West on modifying RMG-Py to work for surface reactions. The workshop was a blast; thanks Jim and Bill!
Congratulations to Dr. Gregor Wehinger! Gregor successfully defended his Ph.D. at the Technical University of Berlin under Matthias Kraume, with Goldsmith as a Committee Member. Goldsmith also gave an invited talk at the Uni-Cat Colloquium "Computer-automated generation of microkinetic mechanisms". Hearty thanks to Prof. Kraume for the invitation.
Goldsmith received a new grant from ONR for Theoretical Analysis of Otto Fuel II Combustion. Many thanks to the Program Manager Maria Medeiros.
Goldsmith spent the day with the amazing computational chemistry group of Dr. Betsy Rice of the Army Research Laboratory. Goldsmith gave a talk on his recent work modeling propellants.
Congratulations to Dr. Pierre Bhoorasingh! Pierre successfully defended his Ph.D. at the Northeastern Univeristy under Richard West, with Goldsmith as a Committee Member.
Congratulations to three group members! Eric Tierney received his Sc.M., and Danna Nozik and Aaron Rosenthal received their B.S. Eric wrote is masters thesis and Danna and Aaron did their honors theses in the group.
Goldsmith joined the New England Catalysis Society at their annual meeting, organized by Andrew Peterson and presented his work on "Computer-automated generation of microkinetic mechanisms".
Goldsmith presented his preliminary work with Eric Tierney on modeling the combustion properties of Otto Fuel II.
Goldsmith attended the first CEM for the energetic materials group. He gave a tutorial "Elementary Kinetics and Transition State Theory".
Xi Chen presented her work on methyl-vinyl oxidation at Princeton.
Goldsmith received the NSF CAREER Award. The proposed research will focus in general on nitrogen chemistry below the thermal-NOx limit, and specifically on the emissions consequences of 2-ethyl-hexylnitrate in low-temperature combustion engines.