Monomer size effect in inelastic collisional dynamics of non-equilibrium soot nucleation.

Authors: Morozov, Alexander N., Mebel, Alexander M., Frenklach, Michael

Source: Journal of Chemical Physics; 12/21/2024, Vol. 161 Issue 23, p1-9, 9p

Subject Terms: POLYCYCLIC aromatic hydrocarbons, COVALENT bonds, MOLECULAR dynamics, DIMERIZATION, MONOMERS

Representing Model Discrepancy in Bound-to-Bound Data Collaboration

Authors: Li, Wenyu, Hegde, Arun, Oreluk, James, Packard, Andrew, Frenklach, Michael

Subject Terms: Physics - Data Analysis, Statistics and Probability, 62P35, 68T37

Access URL: http://arxiv.org/abs/1907.00886

Bay capping via acetylene addition to polycyclic aromatic hydrocarbons: Mechanism and kinetics

Authors: Tuli, Lotefa Binta, Mebel, Alexander M., Frenklach, Michael

Source: In Proceedings of the Combustion Institute 2023 39(1):969-977

Prenucleation chemistry of aromatics: A two-ring precursor?

Authors: Frenklach, Michael, Mebel, Alexander M.

Source: In Proceedings of the Combustion Institute 2023 39(1):825-833

Diagnostics of Data-Driven Models: Uncertainty Quantification of PM7 Semi-Empirical Quantum Chemical Method

Authors: Oreluk, James, Liu, Zhenyuan, Hegde, Arun, Li, Wenyu, Packard, Andrew, Frenklach, Michael, Zubarev, Dmitry

Source: Scientific Reports 8, Article number: 13248 (2018)

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/1806.04813

Dynamic Chemical Model for H2/O2 Combustion Developed Through a Community Workflow

Authors: Oreluk, James, Needham, Craig D., Baskaran, Sathya, Sarathy, S. Mani, Burke, Michael P., West, Richard H., Frenklach, Michael, Westmoreland, Phillip R.

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/1801.10093

Why turquoise hydrogen will Be a game changer for the energy transition

Authors: Diab, Jad, Fulcheri, Laurent, Hessel, Volker, Rohani, Vandad, Frenklach, Michael

Source: International journal of hydrogen energy. 47(61):25831-25848

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100168440274.0x000001&indx=1&recIds=ETOCvdc_100168440274.0x000001

Cleavage of an aromatic ring and radical migrationElectronic supplementary information (ESI) available. See DOI: 10.1039/d2fd00012a

Authors: Mebel, Alexander M., Frenklach, Michael

Source: Faraday discussions. 238:512-528

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100163093988.0x000001&indx=1&recIds=ETOCvdc_100163093988.0x000001

Mechanism of E-bridge formation by various PAH molecules: A theoretical study

Authors: Savchenkova, Anna S., Semenikhin, Alexander S., Chechet, Ivan V., Matveev, Sergey G., Frenklach, Michael, Morozov, Alexander N., Mebel, Alexander M.

Source: In Chemical Physics Letters 16 July 2022 799

Consistency Analysis for Massively Inconsistent Datasets in Bound-to-Bound Data Collaboration

Authors: Hegde, Arun, Li, Wenyu, Oreluk, James, Packard, Andrew, Frenklach, Michael

Source: SIAM/ASA J. Uncertainty Quantification, 6(2), 2018, pp. 429-456

Subject Terms: Mathematics - Optimization and Control, Computer Science - Computational Engineering, Finance, and Science

Access URL: http://arxiv.org/abs/1701.04695

Scale-Bridging Model Development for Coal Particle Devolatilization

Authors: Schroeder, Benjamin B, Smith, Sean T, Smith, Philip J, Fletcher, Thomas H, Packard, Andrew, Frenklach, Michael, Hegde, Arun, Li, Wenyu, Oreluk, James

Subject Terms: Physics - Data Analysis, Statistics and Probability

Access URL: http://arxiv.org/abs/1609.00871

Does a reduced model reproduce the uncertainty of the original full-size model?

Authors: Liu, Zhenyuan, Li, Wenyu, Oreluk, James, Hegde, Arun, Packard, Andrew, Frenklach, Michael

Source: In Combustion and Flame April 2021 226:98-107

Formation of phenanthrenyl radicals via the reaction of acenaphthyl with acetylene

Authors: Savchenkova, Anna S., Chechet, Ivan V., Matveev, Sergey G., Frenklach, Michael, Mebel, Alexander M.

Source: In Proceedings of the Combustion Institute 2021 38(1):1441-1448

Quantifying uncertainty in kinetic simulation of engine autoignition

Authors: Cheng, Song, Yang, Yi, Brear, Michael J., Frenklach, Michael

Source: In Combustion and Flame June 2020 216:174-184

Systematic assessment of the Method of Moments with Interpolative Closure and guidelines for its application to soot particle dynamics in laminar and turbulent flames

Authors: Wick, Achim, Frenklach, Michael, Pitsch, Heinz

Source: In Combustion and Flame April 2020 214:450-463

Effect of benzene doping on soot precursors formation in non-premixed flames of producer gas (PG)

Authors: Valencia-López, Ana Maria, Bustamante, Felipe, Loukou, Alexandra, Stelzner, Björn, Trimis, Dimosthenis, Frenklach, Michael, Slavinskaya, Nadezhda A.

Source: In Combustion and Flame September 2019 207:265-280

Investigation of Dataset Construction Parameters and their Impact on Reaction Model Optimization using PrIMe (AIAA 2018-0143)
Aerospace sciences meeting

Authors: Mirzayeva, Aziza, Slavinskaya, Nadja, Riedel, Uwe, Frenklach, Michael, Packard, Andrew, Li, Wenyu, Oreluk, Jim, Hegde, Arun

Source: Papers American Institute of Aeronautics and Astronautics. 0061-0169:1208-1225

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCCN603238197&indx=1&recIds=ETOCCN603238197

On the mechanism of soot nucleation. II. E-bridge formation at the PAH bayElectronic supplementary information (ESI) available: Rate coefficients of the most relevant reactions considered. See DOI: 10.1039/d0cp02554b

Authors: Semenikhin, Alexander S., Savchenkova, Anna S., Chechet, Ivan V., Matveev, Sergey G., Frenklach, Michael, Mebel, Alexander M.

Source: Physical chemistry chemical physics. 22(30):17196-17204

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100108099670.0x000001&indx=1&recIds=ETOCvdc_100108099670.0x000001

On the mechanism of soot nucleationElectronic supplementary information (ESI) available: Rate coefficients of the most relevant reactions considered. See DOI: 10.1039/d0cp00116c

Authors: Frenklach, Michael, Mebel, Alexander M.

Source: Physical chemistry chemical physics. 22(9):5314-5331

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100099534415.0x000001&indx=1&recIds=ETOCvdc_100099534415.0x000001

New form for reduced modeling of soot oxidation: Accounting for multi-site kinetics and surface reactivity

Authors: Frenklach, Michael

Source: In Combustion and Flame March 2019 201:148-159