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Projects
Recent Publications
Exploring Gas-Phase Chemical Reactions in NH3/B2H6 Systems for Chemical Vapor Deposition Using Reactive Molecular Dynamics
Jeong, G. U., van Duin, A. C. T. & Xuan, Y., Apr 4 2024, In: Journal of Physical Chemistry A. 128, 13, p. 2584-2593 10 p.Research output: Contribution to journal › Article › peer-review
Temperature measurements in heavily-sooting ethylene/air flames using synchrotron x-ray fluorescence of krypton
Banyon, C., Montgomery, M. J., Kwon, H., Kastengren, A. L., Pfefferle, L. D., Sikes, T., Xuan, Y., McEnally, C. S. & Tranter, R. S., Nov 2023, In: Combustion and Flame. 257, 112494.Research output: Contribution to journal › Article › peer-review
Corrigendum to “Pyrolysis of bio-derived dioxolane fuels: A ReaxFF molecular dynamics study” [Fuel 306 (2021) 121616] (Fuel (2021) 306, (S0016236121014976), (10.1016/j.fuel.2021.121616))
Kwon, H. & Xuan, Y., Feb 1 2023, In: Fuel. 333, 126463.Research output: Contribution to journal › Comment/debate › peer-review
Describing the Mechanism of Instability Suppression Using a Central Pilot Flame With Coupled Experiments and Simulations
Li, J., Kwon, H., Seksinsky, D., Doleiden, D., O’Connor, J., Xuan, Y., Akiki, M. & Blust, J., Jul 2022, In: Journal of Engineering for Gas Turbines and Power. 144, 1, 011015.Research output: Contribution to journal › Article › peer-review
In situ temperature measurements in sooting methane/air flames using synchrotron x-ray fluorescence of seeded krypton atoms
Montgomery, M. J., Kwon, H., Kastengren, A. L., Pfefferle, L. D., Sikes, T., Tranter, R. S., Xuan, Y. & McEnally, C. S., Apr 2022, In: Science Advances. 8, 17, eabm7947.Research output: Contribution to journal › Article › peer-review
Understanding Ozone Transport and Deposition within Indoor Surface Boundary Layers
Pei, G., Xuan, Y., Morrison, G. & Rim, D., Jun 21 2022, In: Environmental Science and Technology. 56, 12, p. 7820-7829 10 p.Research output: Contribution to journal › Article › peer-review
Elucidating the chemical pathways responsible for the sooting tendency of 1 and 2-phenylethanol
Etz, B. D., Fioroni, G. M., Messerly, R. A., Rahimi, M. J., St. John, P. C., Robichaud, D. J., Christensen, E. D., Beekley, B. P., McEnally, C. S., Pfefferle, L. D., Xuan, Y., Vyas, S., Paton, R. S., McCormick, R. L. & Kim, S., 2021, In: Proceedings of the Combustion Institute. 38, 1, p. 1327-1334 8 p.Research output: Contribution to journal › Conference article › peer-review
Pyrolysis of bio-derived dioxolane fuels: A ReaxFF molecular dynamics study
Kwon, H. & Xuan, Y., Dec 15 2021, In: Fuel. 306, 121616.Research output: Contribution to journal › Article › peer-review
ReaxFF molecular dynamics study on pyrolysis of bicyclic compounds for aviation fuel
Lele, A., Kwon, H., Ganeshan, K., Xuan, Y. & van Duin, A. C. T., Aug 1 2021, In: Fuel. 297, 120724.Research output: Contribution to journal › Article › peer-review
Effect of ammonia addition on suppressing soot formation in methane co-flow diffusion flames
Montgomery, M. J., Kwon, H., Dreyer, J. A. H., Xuan, Y., McEnally, C. S. & Pfefferle, L. D., Jan 2021, In: Proceedings of the Combustion Institute. 38, 2, p. 2497-2505 9 p.Research output: Contribution to journal › Article › peer-review
Fourier-physical space coherent structure in flame-vortex interactions relevant to flame-turbulence interactions using a new signal periodization procedure
Paes, P. L. K., Brasseur, J. G., Xuan, Y. & Shah, Y. G., Apr 1 2021, In: AIP Advances. 11, 4, 045006.Research output: Contribution to journal › Article › peer-review
An a priori analysis of the structure of local subfilter-scale species surrounding flame fronts using direct numerical simulation of turbulent premixed flames
Shah, Y. G., Brasseur, J. G. & Xuan, Y., Apr 1 2021, In: Physics of Fluids. 33, 4, 045122.Research output: Contribution to journal › Article › peer-review
Numerical simulations of yield-based sooting tendencies of aromatic fuels using ReaxFF molecular dynamics
Kwon, H., Shabnam, S., van Duin, A. C. T. & Xuan, Y., Feb 15 2020, In: Fuel. 262, 116545.Research output: Contribution to journal › Article › peer-review
Reactive Molecular Dynamics Simulations and Quantum Chemistry Calculations to Investigate Soot-Relevant Reaction Pathways for Hexylamine Isomers
Kwon, H., Etz, B. D., Etz, B. D., Montgomery, M. J., Messerly, R., Shabnam, S., Vyas, S., Van Duin, A. C. T., McEnally, C. S., Pfefferle, L. D., Kim, S. & Xuan, Y., May 28 2020, In: Journal of Physical Chemistry A. 124, 21, p. 4290-4304 15 p.Research output: Contribution to journal › Article › peer-review
ReaxFF-based molecular dynamics study of bio-derived polycyclic alkanes as potential alternative jet fuels
Kwon, H., Lele, A., Zhu, J., McEnally, C. S., Pfefferle, L. D., Xuan, Y. & van Duin, A. C. T., Nov 1 2020, In: Fuel. 279, 118548.Research output: Contribution to journal › Article › peer-review