R. Xu, A.M. Chang, E. Pieri, T.J. Martínez*, From chemical reaction discovery to kinetic modeling: The ab initio nanoreactor, in preparation.
D.C. Lee, R. Xu, E.J. Flear, S. Holm, D. Hait, T.J. Martínez*, Y. Xia*, Hijacking mechanochemical intermediates for force-free reactions, in preparation.
Journal Articles
Y. Liu, R. Xu, D.M. Sanchez, T.J. Martínez*, T.J.A. Wolf*, Ultrafast events in electrocyclic ring-opening reactions, Annual Review of Physical Chemistry, accepted, 2025. [ChemRxiv Link]
R. Xu*, S.S. Dammati, X. Shi, E.S. Genter, Z. Jozefik, M.E. Harvazinski, T. Lu, A.Y. Poludnenko, V. Sankaran, A.R. Kerstein, H. Wang*, Modeling of high-speed, methane-air, turbulent combustion – Part II. Reduced methane oxidation chemistry, Combustion and Flame, 263, 113380, 2024. [Link]
Z. Jozefik, M.E. Harvazinski*, V. Sankaran, S.S. Dammati, A.Y. Poludnenko, T. Lu, A.R. Kerstein, R. Xu, H. Wang, Modeling of high-speed, methane-air, turbulent combustion – Part I. One-dimensional turbulence modeling with comparison to DNS, Combustion and Flame, 263, 113379, 2024. [Link]
Y. Zhang, W. Dong, R. Xu, H. Wang*, Foundational Fuel Chemistry Model 2 – iso-Butene chemistry and application in modeling alcohol-to-jet fuel combustion, Combustion and Flame, 259, 113168, 2024. [Link]
A.M. Chang, J. Meisner, R. Xu, T.J. Martínez*, Efficient acceleration of reaction discovery in the ab initio nanoreactor: Phenyl radical oxidation chemistry, The Journal of Physical Chemistry A, 127, 9580-9589, 2023. [Link]
R. Xu, J. Meisner, A.M. Chang, K.C. Thompson, T.J. Martínez*, First principles reaction discovery: From the Schrodinger equation to experimental prediction for methane pyrolysis, Chemical Science, 14, 7447-7464, 2023. [Link][Featured in Chem. Sci. front cover]
Y. Zhang, W. Dong, L.A. Vandewalle, R. Xu, G.P. Smith, H. Wang*, Neural network approach to response surface development for reaction model optimization and uncertainty minimization, Combustion and Flame, 251, 112679, 2023. [Link]
N. Kateris, R. Xu, H. Wang*, HOMO-LUMO energy gaps of complexes of transition metals with single and multi-ring aromatics, Combustion and Flame, 257, 112513, 2023. [Link]
J. Crane, X. Shi*, R. Xu, H. Wang, Natural gas versus methane: ignition kinetics and detonation limit behavior in small tubes, Combustion and Flame, 237, 111719, 2022. [Link]
C. Wang, Y. Zhang, Y. Zhang, J. Luo, X. Hu, E. Matios, J. Crane, R. Xu, H. Wang*, W. Li*, Stable sodium-sulfur electrochemistry enabled by phosphorus-based complexation, Proceedings of the National Academy of Sciences, 118, e2116184118, 2021. [Link]
R. Xu*, H. Wang, A physics-based approach to modeling real-fuel combustion chemistry – VII. Relationship between speciation measurement and reaction model accuracy, Combustion and Flame, 224, 126-135, 2021. [Link]
K. Wang, R. Xu, C.T. Bowman*, H. Wang, Impact of vitiation on flow reactor studies of jet fuel combustion chemistry, Combustion and Flame, 224, 66-72, 2021. [Link]
R. Xu, C. Saggese, R. Lawson, A. Movaghar, T. Parise, J. Shao, R. Choudhary, J. Park, T. Lu, R.K. Hanson, D.F. Davidson, F.N. Egolfopoulos, A. Aradi, A. Prakash, V.R.R. Mohan, R. Cranknell, H. Wang*, A physics-based approach to modeling real-fuel combustion chemistry – VI. Predictive kinetic models of gasoline fuels, Combustion and Flame, 220, 475-487, 2020. [Link]
C. Saggese, K. Wan, R. Xu, Y. Tao, C.T. Bowman, J. Park, T. Lu, H. Wang*, A physics-based approach to modeling real-fuel combustion chemistry – V. NOx formation from a typical Jet A, Combustion and Flame, 212, 270-278, 2020. [Link]
R. Xu*, H. Wang, Principle of large component number in multicomponent fuel combustion – a Monte Carlo study, Proceedings of the Combustion Institute, 37, 613-620, 2019. [Link]
X. Han, M. Liszka, R. Xu, K. Brezinsky, H. Wang*, A high pressure shock tube study of pyrolysis of real jet fuel Jet A, Proceedings of the Combustion Institute, 37, 189-196, 2019. [Link]
K. Wang, R. Xu, T. Parise, J. Shao, A. Movaghar, D.J. Lee, J. Park, Y. Gao, T. Lu, F.N. Egolfopoulos, D.F. Davidson, R.K. Hanson, C.T. Bowman, H. Wang*, A physics-based approach to modeling real-fuel combustion chemistry – IV. HyChem modeling of combustion kinetics of a bio-derived jet fuel and its blends with a conventional Jet A, Combustion and Flame, 198, 477-489, 2018. [Link]
Y. Tao, R. Xu, K. Wang, J. Shao, S.E. Johnson, A. Movaghar, X. Han, J. Park, T. Lu, K. Brezinsky, F.N. Egolfopoulos, D.F. Davidson, R.K. Hanson, C.T. Bowman, H. Wang*, A physics-based approach to modeling real-fuel combustion chemistry – III. Reaction kinetic model of JP10, Combustion and Flame, 198, 446-476, 2018. [Link]
R. Xu, K. Wang, S. Banerjee, J. Shao, T. Parise, Y. Zhu, S. Wang, A. Movaghar, D.J. Lee, R. Zhao, X. Han, Y. Gao, T. Lu, K. Brezinsky, F.N. Egolfopoulos, D.F. Davidson, R.K. Hanson, C.T. Bowman, H. Wang*, A physics-based approach to modeling real-fuel combustion chemistry – II. Reaction kinetic models of jet and rocket fuels, Combustion and Flame, 193, 520-537, 2018. [Link]
H. Wang*, R. Xu, K. Wang, C.T. Bowman, R.K. Hanson, D.F. Davidson, K. Brezinsky, F.N. Egolfopoulos, A physics-based approach to modeling real-fuel combustion chemistry – I. Evidence from experiments, and thermodynamics, chemical kinetic, and statistical considerations, Combustion and Flame, 193, 502-519, 2018. [Link]
L. Esclapez*, P. Ma, E. Mayhew, R. Xu, S. Stouffer, T. Lee, H. Wang, M. Ihme*, Fuel effects on lean blow-out in a realistic gas turbine combustor, Combustion and Flame, 181, 82-99, 2017. [Link]
C. Liu, R. Zhao, R. Xu, F.N. Egolfopoulos, H. Wang*, Binary diffusion coefficients and non-premixed flames extinction of long-chain alkanes, Proceedings of the Combustion Institute, 36, 1523-1530, 2017. [Link]
Z. Zhang, H. Ren, R. Xu, N. Moser, J. Smith, E. Ndip-Agbor, R. Malhotra, Z.C. Xia, K.F. Ehmann*, J. Cao*, A mixed double-sided incremental forming toolpath strategy for improved geometric accuracy, Journal of Manufacturing Science and Engineering, 137, 051007, 2015. [Link]
R. Xu, X. Shi, D. Xu, R. Malhotra, J. Cao*, A preliminary study on the fatigue behavior of sheet metal parts formed with accumulative-double-sided incremental forming, Manufacturing Letters, 2, 8-11, 2014. [Link]
