Peer-reviewed publications
(Dr. Xuan’s students are underlined)
- Shabnam, S., Ashraf, C., Xuan, Y, van Duin, A.C.T., 2019. Application of ReaxFF reactive molecular dynamics and continuum methods in high temperature/pressure pyrolysis of fuel mixtures, in Computational Approaches to Understanding Chemical Reactivity under High Pressure, 161-185, Springer, Cham.
- Li, J., Kwon, H., Seksinsky, D., Doleiden, D., O’Connor, J.A., Xuan, Y., Akiki, M., Blust, J., 2021. Describing the mechanism of instability suppression using a central pilot flame with coupled experiments and simulations. Journal of Engineering for Gas Turbines and Power, accepted.
- Kwon, H., Xuan, Y., 2021. Pyrolysis of bio-derived dioxolane fuels: A ReaxFF molecular dynamics study. Fuel, accepted.
- Lele, A., Kwon, H., Ganeshan, K., Xuan, Y., van Duin, A.C., 2021. ReaxFF molecular dynamics study on pyrolysis of bicyclic compounds for aviation fuel. Fuel, 297, 120724.
- Paes, P.L.K., Brasseur, J.G., Xuan, Y., Shah, Y.G., 2021. Fourier–physical space coherent structure in flame–vortex interactions relevant to flame–turbulence interactions using a new signal periodization procedure. AIP Advances, 14, 045006.
- Shah, Y.G., Brasseur, J.G., Xuan, Y., 2021. An a priori Analysis of the Structure of Local Subfilter-Scale Species Surrounding Flame Fronts using Direct Numerical Simulation of Turbulent Premixed Flames. Physics of Fluids, 4, 045122.
- Montgomery, M.J., Kwon, H., Dreyer, J.A.H., Xuan, Y., McEnally, C.S., Pfefferle, L.D., 2021. Effect of ammonia addition on suppressing soot formation in methane co-flow diffusion flames. Proceedings of the Combustion Institute, 38.2, 2497-2505.
- Etz, B.D., Fioroni, G.M., Messerly, R.A., Rahimi, M.J., St. John, P.C., Robichaud, D.J., Christianson, E., McEnally, C.S., Pfefferle, L.D., Xuan, Y., Vyas, S., Paton, R.S., McCormick, R.L., Kim, S., 2021. Elucidating the chemical pathways of soot precursor formation during combustion of 1- and 2-phenylethanol. Proceedings of the Combustion Institute, 38.1, 1327-1334.
- Shah, Y.G., Brasseur, J.G., Xuan, Y., 2020. Assessment of disparities in estimating filtered chemical reaction rates in LES using DNS of turbulent premixed flames. Combustion Theory and Modeling, 24.6, 1179-1194.
- Kwon, H., Lapointe, S., Zhang, K., Wagnon, S.W., Pitz, W.J., Zhu, J., McEnally, C.S., Pfefferle, L.D., Xuan, , 2020. Sooting tendencies of 20 bio-derived fuels for advanced spark-ignition engines. Fuel, 276, 118059.
- Lapointe, S., Xuan, Y., Kwon, H., Whitesides, R.A., McNenly, M.J., 2020. A computationally-efficient method for steady-state flamelet calculations. Combustion and Flame, 221, 94-102.
- Kwon, H., Lele, A., Zhu, J., McEnally, C.S., Pfefferle, L.D., Xuan, Y., van Duin, A.C., 2020. ReaxFF-based molecular dynamics study of bio-derived polycyclic alkanes as potential alternative jet fuels. Fuel, 279, 118548.
- Kwon, H., 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., 2020. Reactive molecular dynamics simulations and quantum chemistry calculations to investigate soot-relevant reaction pathways for hexylamine isomers. Journal of Physical Chemistry A, 124.21, 4290-4304.
- Kwon, H., Shabnam, S., van Duin, A.C.T., Xuan, Y., 2020. Numerical simulations of yield-based sooting tendencies of aromatic fuels using ReaxFF molecular dynamics. Fuel, 262, 116545.
- Xuan, Y., Jain, A., Zafar, S., Lotfi, R., Nayir, N., Wang, Y., Chatterjee, T., Wright, S., Redwing, J., Crespi, V., van Duin, A.C.T., 2019. Multiscale computational modeling of gas-phase chemical kinetics for W(CO)6/H2Se mixtures in metal-organic chemical vapor deposition. Journal of Crystal Growth, 527, 125247.
- Paes, P.L.K., Shah, Y.G., Brasseur, J.G., Xuan, Y., 2019. A scaling theory for the evolution of small-scale turbulence eddies across premixed flames with implications on distributed combustion. Combustion Theory and Modeling, 1-19.
- Kwon, H., Jain, A., McEnally, C.S., Pfefferle, L.D., Xuan, Y., 2019. Numerical investigation of the pressure-dependence of yield sooting indices for n-alkane and aromatic species. Fuel, 254, 115574.
- McEnally, C.S., Xuan, Y., St. John, P.C., Das, D.D., Jain, A., Kim, S., Kwan, T.A., Tan, L.K., Zhu, J., Pfefferle, L.D., 2019. Sooting tendencies of Co-Optima test gasolines and their surrogates. Proceedings of the Combustion Institute, 37(1), 961-968.
- Jain, A., Das, D.D., McEnally, C.S., Pfefferle, L.D., Xuan, Y., 2019. Experimental and numerical study of variable oxygen index effects on soot yield and distribution in laminar co-flow diffusion flames. Proceedings of the Combustion Institute, 37(1), 859-867.
- Makwana, A., Jain, A., Linevsky, M., Iyer, S., Santoro, R., Litzinger, T., Xuan, Y., O’Connor, J., 2019. Experimental and numerical investigation of effects of premixing on soot processes in iso-octane co-flow flames. Proceedings of the Combustion Institute, 37(1), 1031-1039.
- Ashraf, C., Shabnam, S., Jain, A., Xuan, Y., van Duin, A.C.T., 2019. Pyrolysis of fuel mixtures at supercritical conditions: a ReaxFF molecular dynamics study, Fuel, 235, 194-207.
- Jain, A., Xuan, Y., 2018. Effects of large aromatic precursors on soot formation in turbulent non-premixed sooting jet flames. Combustion Theory and Modeling, 1-28.
- Paes, P.L.K., Xuan, Y., 2018. Numerical Investigation of turbulent kinetic energy dynamics in chemically-reacting homogeneous turbulence. Flow, Turbulence and Combustion, 1-20.
- Ashraf, C., Jain, A., Xuan, Y., van Duin, A.C.T., 2017. ReaxFF based molecular dynamics simulations of ignition front propagation in hydrocarbon/oxygen mixtures under high temperature and pressure conditions. Physical Chemistry Chemical Physics, 19, 5004-5017.
- Burali, N., Lapointe, S., Bobbitt, B., Blanquart, G., Xuan, Y., 2016. Assessment of the constant non-unity Lewis number assumption in chemically-reacting flows. Combustion Theory and Modeling, 20, 632-657.
- Xuan, Y., Blanquart, G., 2016. Two-dimensional flow effects on soot formation in laminar premixed flames, Combustion and Flame, 166, 113-124.
- Xuan, Y., Blanquart, G., 2015. Effects of aromatic chemistry-turbulence interactions on soot formation in a turbulent non-premixed flame. Proceedings of the Combustion Institute, 35, 1911-1919.
- Savard, B., Xuan, Y., Bobbit, B., Blanquart, G., 2015. A computationally-efficient, semi-implicit, iterative method for the time-integration of reacting flows with stiff Journal of Computational Physics, 295, 740-769.
- Verma, S., Xuan, Y., Blanquart, G., 2014. An improved bounded semi-Lagrangian scheme for the turbulent transport of passive scalars. Journal of Computational Physics, 272, 1-22.
- Xuan, Y., Blanquart, G., Mueller, M. E., 2014. Modeling curvature effects in diffusion flames using a laminar flamelet model. Combustion and Flame, 161, 1294-1309.
- Xuan, Y., Blanquart, G., 2014. A flamelet-based a priori analysis on the chemistry tabulation of polycyclic aromatic hydrocarbons in non-premixed flames. Combustion and Flame, 161, 1516-1525.
- Xuan, Y., Blanquart, G., 2013. Numerical modeling of sooting tendencies in a laminar co-flow diffusion flame. Combustion and Flame, 160, 1657-1666.
Conference proceedings
(Dr. Xuan’s students are underlined)
- Seksinsky, D., Jalui, S., Manogharan, G., Xuan, Y., O’Connor, J.A., 2021. Understanding Adjoint Mesh Sensitivity for CFD-Driven Adjoint Shape Optimization of Additively Manufacturable Fuel Injectors. 2022 AIAA SciTech Meeting.
- Li, J., Kwon, H., Seksinsky, D., Doleiden, D., O’Connor, J.A., Xuan, Y., Akiki, M., Blust, J., 2021. Describing the mechanism of instability suppression using a central pilot flame with coupled experiments and simulations. ASME Turbo Expo GT2021-59117.
- Kwon, H., Montgomery, M., McEnally, C.S., Pfefferle, L.D., Xuan, Y., 2019. Reactive molecular dynamics simulations of the yield sooting indices of nitrogenated hydrocarbons. Proceedings of the 11th US National Meeting of the Combustion Institute.
- Zhu, J., Kwon, H., Xuan, Y., McEnally, C.S., Pfefferle, L.D., Experimental and theoretical study of the soot forming tendencies of furans as potential biofuels. Proceedings of the 11th US National Meeting of the Combustion Institute.
- Paes, P.L.K., Shah, Y.G., Brasseur, J.G., Xuan, Y., 2019. Dynamically dominant inter-scale couplings in the nonlinear chemical source terms for species evolution in premixed turbulent combustion with application to LES modeling. Proceedings of the 11th US National Meeting of the Combustion Institute.
- Kim, S., McEnally, C.S, Pfefferle, L.D., Xuan, Y., Soot precursor formation from oxygenated aromatics: how oxygen functionality alters organic reaction pathways. Proceedings of the 11th US National Meeting of the Combustion Institute.
- Kwon, H., Zhang, K., Wagnon, S., Pitz, W.J., McEnally, C.S., Pfefferle, L.D., Xuan, Y., 2019. A numerical study on the sooting tendencies of Co-Optima bio-derived blendstocks. Proceedings of the 11th US National Meeting of the Combustion Institute.
- Montgomery, M., Kwon, H., McEnally, C.S., Pfefferle, L.D., Xuan, Y., 2019. An experimental and computational study on the influence of ammonia during soot formation processes. Proceedings of the 11th US National Meeting of the Combustion Institute.
- Lapointe, S., Xuan, Y., 2019. Accelerating laminar flamelet calculations: application to sooting tendencies of co-flow diffusion flames. Proceedings of the 11th US National Meeting of the Combustion Institute.
- Paes, P.L.K., Sha, Y.G., Brasseur, J.G., Xuan, Y., 2018. Removing pollution in the Fourier space representation of non-periodic signals over finite domains. 2019 AIAA SciTech Meeting.
- Paes, P.L.K., Brasseur, J.G., Xuan, Y., 2018. Kinematic relationships between physical and Fourier space in premixed turbulent combustion for application to large-eddy simulation. 2019 AIAA SciTech Meeting.
- Paes, P.L.K., Brasseur, J.G., Xuan, Y., A novel strategy to identify dynamically dominant inter-scale couplings for application to large-eddy simulation of premixed turbulent combustion. 2019 AIAA SciTech Meeting.
- Beekley, B.P., McEnally, C.S., St. John, P.C., Kim, S., Jain, A., Kwon, H., Xuan, Y., Pfefferle, L.D., 2018. Sooting tendencies of aromatic hydrocarbons with oxygen-containing side-chains. Proceedings of the Eastern States Section Meeting of the Combustion Institute.
- Shabnam, S., Ashraf, C., Jain, A., Xuan, Y., van Duin, A.C.T., 2018. Pyrolysis of fuel mixtures at supercritical conditions: a ReaxFF molecular dynamics study. Proceedings of the Eastern States Section Meeting of the Combustion Institute.
- Xuan, Y., McEnally, C.S., Jain, A., Kwon, H., Pfefferle, L.D., 2018. Numerical investigation of pressure dependence of yield sooting tendencies. Proceedings of the Eastern States Section Meeting of the Combustion Institute.
- Jain, A., Xuan, Y., 2017. Effects of turbulent unsteadiness on aromatic species in a turbulent planar jet flame. Proceedings of the 10th US National Meeting of the Combustion Institute.
- Paes, P.L.K., Brasseur, J. G., Xuan, Y., 2017. Global and local response of premixed flames during flame-vortex interactions under distinct configurations. Proceedings of the 10th US National Meeting of the Combustion Institute.
- Jain, A., Xuan, Y., 2017. Influence of large aromatic species on soot formation in turbulent non-premixed jet flames. Proceedings of the 10th US National Meeting of the Combustion Institute.
- Makwana, A., Jain, A., Linevsky, M., Iyer, S., Santoro, R. J., Litzinger, T., Xuan, Y., O’Connor, J., 2016. Effects of fuel structure on soot precursors in a laminar co-flow flame. Proceedings of the Eastern States Section Meeting of the Combustion Institute.
- Ashraf, C., Jain, A., Xuan, Y., van Duin, A. C., 2016. First ever atomistic scale simulation of hydrocarbon ignition front propagation under supercritical conditions – validation against experiment and continuum model. Proceedings of the Eastern States Section Meeting of the Combustion Institute.
- Paes, P.L.K., Xuan, Y., 2016. Numerical investigation of kinetic energy dynamics during auto-ignition of n-heptane/air mixture. Proceedings of the Eastern States Section Meeting of the Combustion Institute.
- Xuan, Y., Blanquart, G., 2015. Multi-dimensional flow effects on soot formation in laminar premixed flames. Proceedings of the 9th US National Meeting of the Combustion Institute.
- Burali, N., Blanquart, G., Xuan, Y., 2015. The validity of the constant non-unity Lewis number assumption in chemically-reacting flows. Proceedings of the 9th US National Meeting of the Combustion Institute.
- Xuan, Y., Savard, B., Bobbit, B., Blanquart, G., 2014. An efficient semi-implicit time-integration scheme for stiff chemical source terms. Proceedings of the Western States Section Meeting of the Combustion Institute.
- Xuan, Y., Blanquart, G., 2014. Direct numerical simulations of a reacting turbulent mixing layer. Proceedings of the Western States Section Meeting of the Combustion Institute.
- Xuan, Y., Blanquart, G., 2013. A new radiation model for tabulated chemistry based on steady state flamelets. Proceedings of the Western States Section Meeting of the Combustion Institute.
- Xuan, Y., Blanquart, G., 2013. Large-eddy simulation of a piloted turbulent jet flame. Proceedings of the Western States Section Meeting of the Combustion Institute.
- Xuan, Y., Blanquart, G., 2013. A flamelet-based relaxation model for polycyclic aromatic hydrocarbons in turbulent flames. Proceedings of the 8th US National Meeting of the Combustion Institute.
- Xuan, Y., Blanquart, G., 2013. Impact of mixture fraction field curvature on chemical species transport in diffusion flames. Proceedings of the 8th US National Meeting of the Combustion Institute.
Conference presentations
(Dr. Xuan’s students are underlined)
- Xiang, Z., Kwon, H., Xuan, Y., McEnally, C.S., Pfefferle, L.D. (November 2021). Blending Rule for Predicting the Sooting Tendencies of Gasoline Mixtures from the Individual Components. 2021 AIChE Annual Meeting, virtual.
- Zhu, J., Kwon, H., Xuan, Y., McEnally, C.S., Pfefferle, L.D. (November 2021). Low Sooting Tendencies and Structure-Property Relationships of Individual Polyoxymethylene Ethers as Alternative Diesel Fuels. 2021 AIChE Annual Meeting, virtual.
- Xiang, Z., Zhu, J., Kwon, H., Xuan, Y., McEnally, C.S., Pfefferle, L.D. (August 2021). Sooting tendencies of gasoline mixtures can be accurately estimated from the individual components with a linear blending rule. 2021 ACS Fall Meeting, virtual.
- Brasseur, J.G., Paes, P.K.L., Shah, Y.G., Xuan, Y. (November 2020). Dynamically-dominant Subfilter-scale Structure local to the Reaction Zone in Premixed Turbulent Combustion. 73rd Annual Meeting of the American Physical Society, Division of Fluid Dynamics, American Physical Society, virtual.
- Brasseur, J.G., Paes, P.K.L., Shah, Y.G., Xuan, Y. (November 2020). Dynamically-dominant subfilter-scale content for application to LES of turbulent-flame interactions in premixed turbulent combustion. 73rd Annual Meeting of the American Physical Society, Division of Fluid Dynamics, American Physical Society, virtual.
- Nayir, N., Wang, Y., Xuan, Y., Momeni, K., Sengul, M., Ji, Y., Choudhury, T., Reifsnyder, D., Alem, N., Redwing, J. and Crespi, V. (March 2020). Multiscale modeling for MOCVD synthesis and characterization of transition metal dichalcogenides. Annual American Physical Society March Meeting, Denver, CO.
- Montgomery, M.J., Kwon, H., Xuan, Y., McEnally, C.S., Pfefferle, L.D. (November 2020). The influence of ammonia-blending on flame properties and soot formation in co-flow methane flames. 2020 AIChE Annual Meeting, American Institute of Chemical Engineers, San Francesco, LA.
- Montgomery, M.J., Kwon, H., Xuan, Y., McEnally, C.S., Pfefferle, L.D. (March 2020). Chemical influence of ammonia on suppressing soot formation pathways. ACS Spring Meeting, American Chemical Society, Philadelphia PA. Available at https://doi.org/10.1021/scimeetings.0c00839.
- Zhu, Etz, B.D., Hu, B., Kwon, H., Xuan, Y., St. John, P., Kim, S., Pfefferle, L.D., McEnally, C.S. (March 2020). Sooting tendencies of furans and their derivatives as potential biofuels. ACS Spring Meeting, American Chemical Society, Philadelphia PA. Available at https://doi.org/10.1021/scimeetings.0c00142.
- Kwon, H., Lapointe, S., Zhang, K., Wagnon, S.W., Pitz, W.J., Zhu, J., McEnally, C.S., Pfefferle, L.D., Xuan, (March 2020). Numerical study on the sooting tendencies of bio-derived fuels for spark-ignition engines. ACS Spring Meeting, American Chemical Society, Philadelphia PA. Available at https://doi.org/10.1021/scimeetings.0c00717.
- Zhu, J., Hu, B., Etz, B., Kwon, H., McEnally, C.S., Xuan, Y., St. John, P.C., Kim, S., Pfefferle, L.D. (November 2019). Experimental and theoretical study of the soot-forming tendencies of furans as potential biofuels. 2019 AIChE Annual Meeting, Fuels and Petrochemicals Division, American Institute of Chemical Engineers, Orlando, FL.
- Montgomery, M., Kwon, H., Xuan, Y., Pfefferle, L.D., McEnally, C.S. (November 2019). The influence of ammonia on flame characteristics and soot formation in ammonia/methane diffusion flames. 2019 AIChE Annual Meeting, Fuels and Petrochemicals Division, American Institute of Chemical Engineers, Orlando, FL.
- Brasseur, J.G., Shah, Y.G., Paes, P.K.L., Xuan, Y. (November 2019). Fundamental differences between large-eddy simulation of incompressible turbulence vs. premixed turbulent combustion. 72nd Annual Meeting of the American Physical Society, Division of Fluid Dynamics, American Physical Society, Seattle, WA.
- Shah, Y.G., Xuan, Y., Brasseur, J.G. (November 2018). Concurrent relationships between physical and Fourier space representations of 3D flow structures for LES of premixed turbulent combustion. 71st Annual Meeting of the American Physical Society, Division of Fluid Dynamics, American Physical Society, Atlanta, GA.
- Xuan, Y., Brasseur, J.G. (November 2018). Inter-scale turbulence-chemistry couplings in premixed turbulent combustion for large-eddy simulations. 71st Annual Meeting of the American Physical Society, Division of Fluid Dynamics, American Physical Society, Atlanta, GA.
- Xuan, Y., Paes, P.L.K., Brasseur, J.G. (November 2017). Relationships between physical and Fourier space for large-eddy simulation of premixed turbulence combustion: transition from weak to strong vortices. 70th Annual Meeting of the American Physical Society, Division of Fluid Dynamics, American Physical Society, Denver, CO.
- Paes, P.L.K., Brasseur, J.G., Xuan, Y. (November 2017). Relationships between physical and Fourier space for large-eddy simulation of premixed turbulence combustion: multi-dimensional Fourier decomposition. 70th Annual Meeting of the American Physical Society, Division of Fluid Dynamics, American Physical Society, Denver, CO.
- Jain, A., Xuan, Y. (November 2016). Effects of nucleating species on soot formation in turbulent non-premixed sooting jet flames. 69th Annual Meeting of the American Physical Society, Division of Fluid Dynamics, American Physical Society, Portland, OR.
- Paes, P.L.K., Brasseur, J.G., Xuan, Y. (November 2016). Representation of the essential flame-turbulence dynamics using specific flame-vortex interactions. 69th Annual Meeting of the American Physical Society, Division of Fluid Dynamics, American Physical Society, Portland, OR.
- Paes, P.L.K., Brasseur, J.G., Xuan, Y. (November 2015). Numerical investigation of kinetic energy dynamics during auto-ignition of n-heptane/air mixture. 68th Annual Meeting of the American Physical Society, Division of Fluid Dynamics, American Physical Society, Boston, MA.
- Xuan, Y. (November 2014). Effects of small-scale energy injection on large scales in turbulent reaction flows. 67th Annual Meeting of the American Physical Society, Division of Fluid Dynamics, American Physical Society, San Francisco, CA.
- Burali, N., Blanquart, G., Xuan, Y. (November 2014). Validity of the constant non-unity Lewis number assumption in chemically reacting flows. 67th Annual Meeting of the American Physical Society, Division of Fluid Dynamics, American Physical Society, San Francisco, CA.
- Xuan, Y., Blanquart, G. (November 2013). Unsteady effects on polycyclic aromatic hydrocarbons in a turbulent jet flame. 66th Annual Meeting of the American Physical Society, Division of Fluid Dynamics, American Physical Society, Pittsburgh, PA.
- Xuan, Y., Blanquart, G. (April 2013). A flamelet-based relaxation model for polycyclic aromatic hydrocarbons in turbulent flames. 14th International Conference on Numerical Combustion, Society for Industrial and Applied Mathematics, San Antonio, TX.
- Xuan, Y., Blanquart, G. (April 2013). Predicting sooting tendencies with a new flamelet-based model. 14th International Conference on Numerical Combustion, Society for Industrial and Applied Mathematics, San Antonio, TX.
- Xuan, Y., Verma, S., Blanquart, G. (November 2012). Impact of numerical errors on the turbulent mixing of high Schmidt number passive scalars. 65th Annual Meeting of the American Physical Society, Division of Fluid Dynamics, American Physical Society, San Diego, CA.