Publications

Text Books

• Iain D. Boyd and Thomas E. Schwartzentruber, Nonequilibrium Gas Dynamics and Molecular Simulation, Cambridge University Press (2017)

Book Chapters

• Jochen Marschall, Matthew MacLean, Paul E. Norman, and Thomas E. Schwartzentruber, Hypersonic Nonequilibrium Flows: Fundamentals and Recent Advances Chapter 6: Surface Chemistry in Nonequilibrium Flows, Progress in Astronautics and Aeronautics, AIAA, Volume 247 (2015) [http://dx.doi.org/10.2514/5.9781624103292.0239.0328 ]

Journal Articles

83. Chaudhry, R.S., Torres, E., Schwartzentruber, T.E., and Candler, G.V., “Modified Marrone-Treanor dissociation model: formulation and verification for diatom/atom mixtures”, arXiv:2506.06236v1, July 2025.

82. Torres, E., Gross, T., Candler, G.V., and Schwartzentruber, T.E., “Parameterization and benchmarking of the Modified Marrone-Treanor Model for five-species air”, arXiv:2506.20521v1, July 2025.

81. Andrews, A.J., Bellefeuille, N.A., Celebi, H.F., Pothos, I., Siekmeier, K.A.., Olson, B.A., Schwartzentruber, T.E., and Hogan, C.J., “Measurement of Microparticle Acceleration in Low-pressure Supersonic Nozzles” under review in AIAA Journal, July 2025.

80. Celebi, H.F., Andrews, A.J., Pothos, I., Schoneich, A.G., Bellefeuille, N.A., Olson, B.A., Laurence, S.J., Schwartzentruber, T.E., and Hogan, C.J., “Surface Erosion Rates of Graphite from High-Speed Solid Particle Impacts” under review in Wear, July 2025.

79. Kroells, M.D., Schwartzentruber, T.E. and Sahai, A., “Investigation of Dust-Induced Surface Erosion During Martian Planetary Entries”, Journal of Spacecraft and Rockets, 2025, pp.1-16.

78. Jorge, P., Schwartzentruber, T.E., Hubin, A., Magin, T.E., and Minton, T.K., “Modeling Hyperthermal O-atom Scattering Dynamics on Satellite Materials”, J. Phys. Chem. C. 2025, 129, 12486-12501.

77. McClernan, P.G., Schroeder, O.M., Fagnani, A., Knutson, A.L., and Schwartzentruber, T.E., “Finite-Rate Modeling of Air-Carbon Ablation in a Plasma Wind Tunnel”, under review in Journal of Thermophysics and Heat Transfer, March 2025.

76. Celebi, H.F., Andrews, A.J., Pothos, I., Bellefeuille, N.A., Olson, B.A., Schwartzentruber, T.E., and Hogan, C.J., “The Origin of Complex Crater Formation during High-Speed Impacts” under review in Science Advances, July 2025.

75. Daniels, B.D., Hogan, C.J., Schwartzentruber, T.E., “Drag Model for Non-Spherical Particles in Supersonic Flow”, AIAA Journal, https://doi.org/10.2514/1.J065305, 2025.

74. Capriati, M., del Val, A., Schwartzentruber, T.E., Minton, T.K., Congedo, P.M., Magin, T.E., “Combining Molecular Beam and Plasma Wind Tunnel Data for a Robust Calibration of a Detailed Nitridation Model”, under review in Carbon, October 2024. 

73. Riggs, B.E., Geistfeld, E., Xu, C., Gouzman, I., Schwartzentruber, T.E., and Minton, T.K., “Table-Top Shock Tunnel (TTST) for Studies of Shock Layer Chemistry and Rapid and Low-Cost Testing of Materials for Hypersonics”, Aerospace Science and Technology, 165 (2025) 110416.

72. Kroells, M., Sahai, A., and Schwartzentruber, T.E., “A Study of Collision Methodologies for Particle-laden Flows Relevant for Aerospace Applications”, 2025, AIAA Journal, accepted March 2025.

71. Fu, R., Martin, A., Ramjatan, S., Kroells, M., and Schwartzentruber, T.E., "Microscale Thermal–Structural Modeling for Carbon Fibers Subjected to a Hypersonic Boundary Layer", 2025, Journal of Spacecraft and Rockets, Vol. 62, No. 1, pp. 7-17 doi: doi/abs/10.2514/1.A35916.

70. Kroells, M., Ramjatan, S. and Schwartzentruber, T.E., “Aerothermal Loads on a Representative Porous Mesostructure at Flight Conditions Using Direct Simulation Monte Carlo”, 2024, Journal of Thermophysics and Heat Transfer, 38(4), pp.491-507.

69. Finch, P.M., Girard, J.J., Schwartz, T., Strand, C.L., Hanson, R.K., Yu, W.M., Austin, J.M., Hornung, H.G., Gross, T. and Schwartzentruber, T.E., “Shock-layer measurements in T5 shock tunnel hypersonic flows around a cylinder model”, 2024, AIAA Journal, 62(11), pp.4292-4315.

68. Park, Y., Tamadate, T., Olson, B.A., Schwartzentruber, T.E. and Hogan Jr, C.J., “The influences of jet axis switching and aerodynamic focusing on aerosol deposition in converging–diverging slit impactors”, 2024, Journal of Aerosol Science, 180, p.106389.

67. Torres, E. and Schwartzentruber, T.E., “Characteristic Vibrational and Rotational Relaxation Times for Air Species from First-Principles Calculations”, 2024, Journal of Thermophysics and Heat Transfer, pp.1-27, https://doi.org/10.2514/1.T7042.

66. Torres, E., Geistfeld, E.C., and T.E. Schwartzentruber, “High-Temperature Nonequilibrium Air Chemistry from First Principles”, Journal of Thermophysics and Heat Transfer, 2024, 38(2), pp. 260-291.

65. Xu, C., Murray, V.J., Pilinski, M.D., Schwartzentruber, T.E., Poovathingal, S.J. and Minton, T.K., “Gas concentration in rarefied flows: Experiments and modeling”, Aerospace Science and Technology, (2023) Vol. 142, p.108568.

64. Pahlani, G., Torres, E., Schwartzentruber, T.E., and James, R.D., “Objective molecular dynamics investigation of dissociation and recombination kinetics in high-temperature nitrogen”, Physics of Fluids, (2023), Vol. 35, No. 6.

63. Pahlani, G., Schwartzentruber, T.E., and James, R.D., “A constitutive relation generalizing the Navier–Stokes theory to high-rate regimes”, Journal of Fluid Mechanics, (2023) Vol. 974, A30.

62. Geistfeld, E.C., Torres, E., and Schwartzentruber, T.E., "Quasi-classical trajectory analysis of three-body collision induced recombination in neutral nitrogen and oxygen", The Journal of Chemical Physics, (2023), Vol. 159, No. 15.

61. Habeck, J.B., Kroells, M.D., Schwartzentruber, T.E., and Candler, G.V., "Characterization of particle-surface impacts on a sphere-cone at hypersonic flight conditions", AIAA Journal Vol. 62, No. 2 (2024): 460-475.

60. Andrews A.J., McGee D. A. J., Pothos I., Bellefeuille N. A., Siekmeier K. A., Olson B.A.,  Schwartzentruber T.E. & Hogan C. J., “Characterization of Surface Cratering and Particle Deformation During High Speed Microparticle Impact Events”, International Journal of Impact Engineering. (2023) 180:104682. 

59. Pahlani, G., Schwartzentruber, T.E., and James, R.D., "Objective molecular dynamics for atomistic simulation of macroscopic fluid motion", Journal of Computational Physics 478 (2023): 111938.

58. Grover, M.S., Valentini, P., Schwartzentruber, T.E., Jaffe, R.L., Bisek, N.J. and Verhoff, A.M., “Comparative analysis of internal energy excitation and dissociation of nitrogen predicted by independently developed ab initio potential energy surfaces”, Physical Review Fluids, 7(12), p.123401, 2022.

57. Singh, N. and Schwartzentruber, T.E., “Nonequilibrium Dissociation and Recombination Models for Hypersonic Flows”, AIAA Journal, 60(5), pp.2810-2825, 2022.

56. Torres, E., Schwartzentruber, T.E., “Direct molecular simulation of oxygen dissociation across normal shocks”, Theor. Comput. Fluid Dyn. 36(1), pp. 41-80 (2022). 

55. Minton, T.K., Schwartzentruber, T.E. and Xu, C., “On the Utility of Coated POSS-Polyimides for Vehicles in Very Low Earth Orbit”, ACS Applied Materials & Interfaces, 13(43), pp. 51673-51684, 2022.

54. Singh, N., Kroells, M., Li, C., Ching, E., Ihme, M., Hogan, C.J. and Schwartzentruber, T.E., “General Drag Coefficient for Flow over Spherical Particles”, AIAA Journal , 60(2),  pp.587-597, 2022.

53. Prata, K.S., Schwartzentruber, T.E. and Minton, T.K., “Air–Carbon Ablation Model for Hypersonic Flight from Molecular-Beam Data”, AIAA Journal, 60(2), pp.627-640, 2022.

52. Bhide, P.M., Nompelis, I., Schwartzentruber, T.E. and Candler, G., “Velocity-Slip and Temperature-Jump Effects in Near-Continuum Hypersonic Flows”, AIAA Journal (2021), 59(10), pp.3815-3830.

51. Geistfeld, E. and Schwartzentruber, T.E., “QCT Calculations of O2+O Collisions: Comparison to Molecular Beam Experiments”, Journal of Chemical Physics, 153, 184302 (2020); https://doi.org/10.1063/5.0024870

50. Macdonald, R.L., Torres, E., Schwartzentruber, T.E., and Panesi, M., “State-to-State Master Equation and Direct Molecular Simulation Study of Energy Transfer and Dissociation for the N2-N System”, J. Phys. Chem. A (2020), 124, pp. 6986-7000; https://dx.doi.org/10.1021/acs.jpca.0c04029

49. Singh, N. and Schwartzentruber, T.E., “Non-Boltzmann Vibrational Energy Distributions and Coupling to Dissociation Rate”, Journal of Chemical Physics, 152, 224301 (2020); https://doi.org/10.1063/1.5142732

48. Singh, N. and Schwartzentruber, T.E., “Consistent Kinetic-Continuum Dissociation Model I: Kinetic Formulation”, Journal of Chemical Physics, 152, 224302 (2020); https://doi.org/10.1063/1.5142752

47. Singh, N. and Schwartzentruber, T.E., “Consistent Kinetic-Continuum Dissociation Model II: Continuum Formulation and Verification”, Journal of Chemical Physics, 152, 224303 (2020); https://doi.org/10.1063/1.5142754

46. Torres, E. and Schwartzentruber, T.E., “Direct molecular simulation of nitrogen dissociation under adiabatic post-shock conditions”, Journal of Thermophysics and Heat Transfer, Vol. 34, No. 4, pp. 801-815 (2020).

45. Grover, M.S., Torres, E., and Schwartzentruber, T.E., “Direct molecular simulation of internal energy relaxation and dissociation in oxygen”, Phys. Fluids 31, 076107 (2019).

44. Grover, M.S., Schwartzentruber, T.E., Varga, Z., and Truhlar, D.G., “Vibrational energy transfer and collision induced dissociation in O + O2 collisions”, accepted for publication, to appear in the Journal of Thermophysics and Heat Transfer (2019).

43. Li, C., Singh, N., Andrews, A., Olson, B., Schwartzentruber, T.E., and Hogan, C.J., “Mass, momentum, and energy transfer in supersonic aerosol deposition processes”, International Journal of Heat and Mass Transfer, Vol. 129, pp. 1161-1171 (2019).

42. Stern, E.C., Poovathingal, S., Nompelis, I., Schwartzentruber, T.E., and Candler, G.V., “Nonequilibrium flow through porous thermal protection materials, Part I: Numerical Methods”, Journal of Computational Physics, Vol. 380, pp. 408-426 (2019).

41. Poovathingal, S., Stern, E.C., Nompelis, I., Schwartzentruber, T.E., and Candler, G.V., “Nonequilibrium flow through porous thermal protection materials, Part II: Oxidation and Pyrolysis”, Journal of Computational Physics, Vol. 380, pp. 427-441 (2019).

40. Singh, N. and Schwartzentruber, T.E., “Non-Equilibrium Internal Energy Distributions During Dissociation”, Proceedings of the National Academy of Sciences, Vol. 115, No. 1, pp. 47-52 (2018).

39. Chaudhry, R.S., Bender, J.D., Schwartzentruber, T.E., and Candler, G.V., “Quasiclassical Trajectory Analysis of Nitrogen for High-Temperature Chemical Kinetics”, Journal of Thermophysics and Heat Transfer, Vol. 32, No. 4, pp. 833-845 (2018).

38. Jaffe, R.L., Grover, M.S., Venturi, S., Schwenke, D.W., Valentini, P., Schwartzentruber, T.E., Panesi, M., “Comparison of Potential Energy Surface ad Computed Rate Coefficients for N2 Dissociation”, Journal of Thermophysics and Heat Transfer, Vol. 32, No. 4, pp. 869-881 (2018).

37. Macdonald, R.L., Grover, M.S., Schwartzentruber, T.E., and Panesi, M., “Construction of a coarse-grain quasi-classical trajectory method. II. Comparison against the direct molecular simulation method”, The Journal of Chemical Physics 148, 054310 (2018).

36. Schwartzentruber, T.E., Grover, M., and Valentini, P., “Direct Molecular Simulation of Nonequilibrium Dilute Gases”, Journal of Thermophysics and Heat Transfer, Vol. 32, No. 4, pp. 892-903 (2018).

35. Singh, N. and Schwartzentruber, T.E, “Aerothermodynamic correlations for high-speed flow”, Journal of Fluid Mechanics (2017), Vol 821, pp. 421-439.

34. Singh, N., Schwartzentruber, T.E., Homes, R.J., and Cussler, E.L., “Volume Diffusion in Purification by Sublimation”, AIChE Journal (2017), Vol. 63, No. 5, pp. 1757-1764.

33. Poovathingal, S., Schwartzentruber, T.E., Murray, V.J., Minton, T.K., and Candler, G.V., “Finite-Rate Oxidation Model for Carbon Surfaces from Molecular Beam Experiments”, AIAA Journal (2017), Vol. 55, No. 5, pp. 1644-1658.

32. Valentini, P., Schwartzentruber, T.E., Bender, J.D., and Candler, G.V., “Dynamics of nitrogen dissociation from direct molecular simulation”, Physical Review Fluids (2016), Vol 1, 043402.

31. Singh, N. and Schwartzentruber, T.E., “Heat Flux Correlation for High-Speed Flow in the Transitional Regime”, Journal of Fluid Mechanics (2016), Vol 792, pp. 981-996.

30. Poovathingal, S., Schwartzentruber, T.E., Murray, V.J., and Minton, T.K., “Molecular Simulation of Carbon Ablation Using Beam Experiments and Resolved Microstructure”, AIAA Journal (2016), Vol. 54, No. 3, pp. 995-1006.

29. Valentini, P., Schwartzentruber, T.E., Bender, J.D., Nompelis, I., and Candler, G.V., “Direct molecular simulation of nitrogen dissociation based on an ab initio potential energy surface”, Physics of Fluids, 27, 086102 (2015).

28. Bender, J.D., Valentini, P., Nompelis, I., Paukku, Y., Varga, Z., Truhlar, D.G., Schwartzentruber, T.E, and Candler, G.V., “An improved potential energy surface and multi-temperature quasiclassical trajectory calculations of N2 + N2 dissociation reactions”, J. Chem. Phys. (2015), 143, 054304

27. Paneda, R.M., Paukku, Y., Duanmu, K., Norman, P., Schwartzentruber, T.E., and Truhlar, D.G., “Atomic Oxygen Recombination at Surface Defects on Reconstructed (0001) a-Quartz Exposed to Atomic and Molecular Oxygen”, J. Phys. Chem. C (2015), 119, pp. 9287-9301.

26. Schwartzentruber, T.E. and Boyd, I.D., “Progress and future prospects for particle-based simulation of hypersonic flow”, Progress in Aerospace Sciences, Vol. 72 (2015), pp. 66-79.

25. Valentini, P., Norman, P., Zhang, C., and Schwartzentruber, T.E., “Rovibrational coupling in molecular nitrogen at high temperature: An atomic level study”, Physics of Fluids, 26, 056103 (2014).

24. Zhang, C., Valentini, P., and Schwartzentruber, T.E., “Nonequilibrium-Direction-Dependent Rotational Energy Model for use in Continuum and Stochastic Molecular Simulation”, AIAA Journal, Vol. 52, No. 3 (2014), pp. 604-617.

23. Zhang, C. and Schwartzentruber, T.E., “Inelastic Collision Selection Procedures for direct simulation Monte Carlo calculations of gas mixtures”, Physics of Fluids, 25, 106105 (2013).

22. Norman, P., Schwartzentruber, T.E., Leverentz, H., Luo, A., Paneda, R.M., Paukku, Y., and Truhlar, D.G., “The Structure of Silica Surfaces Exposed to Atomic Oxygen”, J. Phys. Chem. C (2013), 117, pp. 9311-9321.

21. Norman, P., Valentini, P., and Schwartzentruber, T.E., “GPU-Accelerated Classical Trajectory Calculation Direct Simulation Monte Carlo Applied to Shock Waves”, J. Comp. Phys., 247 (2013), pp. 153-167.

20. Poovathingal, S., Schwartzentruber, T.E., Srinivasan, S.G., and van Duin, A.C.T., “Large Scale Computational Chemistry Modeling of the Oxidation of Highly Oriented Pyrolytic Graphite”, J. Phys. Chem. A (2013), 117, pp. 2692-2703.

19. Kulkarni, A.D., Truhlar, D.G., Srinivasan, S.G., van Duin, A.C.T., Norman, P., and Schwartzentruber, T.E., “Oxygen Interactions with Silica Surfaces: Coupled Cluster and Density Functional Investigation and the Development of a New ReaxFF Potential”, J. Phys. Chem. C (2013), 117, pp. 258-269.

18. Valentini, P., Tump, P. A., Zhang, C., and Schwartzentruber, T.E., “Molecular dynamics simulations of shock waves in mixtures of noble gases”, Journal of Thermophysics and Heat Transfer, Vol. 27, No. 2 (2013), pp. 226-234. 

17. Valentini, P., Zhang, C., and Schwartzentruber, T.E., “Molecular dynamics simulation of rotational relaxation in nitrogen: implications for rotational collision number models”, Physics of Fluids, Vol. 24 (2012), pp. 106101-1 – 106101-23.

16. Zhang, C. and Schwartzentruber, T.E., “Robust Cut-cell Algorithms for DSMC Implementations Employing Multi-level Cartesian Grids”, Computers & Fluids, Vol. 69 (2012), pp. 122-135.

15. Sorensen, C., Valentini, P., and Schwartzentruber, T.E., “Uncertainty Analysis of Reaction Rates in a Finite Rate Surface Catalysis Model”, Journal of Thermophysics and Heat Transfer, Vol. 26, No. 3 (2012), pp. 407-416.

14. Zhang C., Thajudeen T., Larriba C., Schwartzentruber T. E., & Hogan C. J., “Determination of the Scalar Friction Factor for Non-spherical Particles and Aggregates Across the Entire Knudsen Number Range by Direct Simulation Monte Carlo (DSMC)”, Aerosol Sci. Technol. (2012) 46: 1065-1078.

13. Valentini, P., Schwartzentruber, T.E., and Cozmuta, I., “ReaxFF Grand Canonical Monte Carlo simulation of adsorption and dissociation of oxygen on platinum (111)”, Surface Science, 605 (2011), pp. 1941-1950.

12. Gao, D., Zhang, C., and Schwartzentruber, T.E., “Particle Simulations of Planetary Probe Flows Employing Automated Mesh Refinement”, Journal of Spacecraft and Rockets, Vol. 48, No. 3, 2011.

11. Gao, D. and Schwartzentruber, T.E., “Optimizations and OpenMP Implementation for the Direct Simulation Monte Carlo Method”, Computers and Fluids, 42 (2011), pp. 73-81.

10. Valentini, P., Schwartzentruber, T.E., and Cozmuta, I., “Molecular dynamics simulation of O2 sticking on Pt(111) using the ab initio based ReaxFF reactive force field”, Journal of Chemical Physics, 133 (2010) 084703.

9. Valentini, P. and Schwartzentruber, T.E., “A Combined Event-Driven/Time-Driven Molecular Dynamics Algorithm for the Simulation of Shock Waves in Rarefied Gases”, Journal of Computational Physics, 228 (2009) 8766-8778.

8. Valentini, P. and Schwartzentruber, T.E., “Large-scale Molecular Dynamics Simulations of Normal Shock Waves in Dilute Argon”, Physics of Fluids, 21, 066101, pp. 1-9, 2009.

7. Schwartzentruber, T.E., Scalabrin, L.C., and Boyd, I.D., “Multiscale Particle-Continuum Simulations of Hypersonic Flow over a Planetary Probe”, Journal of Spacecraft and Rockets, 2008, Vol. 45, No. 6, pp 1196-1206.

6. Schwartzentruber, T.E., Scalabrin, L.C., and Boyd, I.D., “Hybrid Particle-Continuum Simulations of Hypersonic Flow over a Hollow Cylinder-Flare Geometry”, AIAA Journal, 2008, Vol. 46, No. 8, pp 2086-2095.

5. Schwartzentruber, T.E., Scalabrin, L.C., and Boyd, I.D., “Hybrid Particle-Continuum Simulations of Nonequilibrium Hypersonic Blunt-Body Flowfields”, Journal of Thermophysics and Heat Transfer, 2008, Vol. 22, No. 1, pp 29-37.

4. Schwartzentruber, T.E., Scalabrin, L.C., and Boyd, I.D., “A modular particle-continuum method for hypersonic non-equilibrium gas flows”, Journal of Computational Physics, 2007, Vol. 225, No. 1, pp 1159-1174.

3. Schwartzentruber, T.E., and Boyd, I.D., “A hybrid particle-continuum method applied to shock waves”, Journal of Computational Physics, 2006, Vol.215, No. 2, pp 402-416.

2. Sislian, J.P., Martens, R.P., Schwartzentruber, T.E., Parent, B., “Numerical Simulation of a Real Shcramjet Flowfield”, Journal of Propulsion and Power, 2006, Vol. 22, No. 5, pp 1039-1048.

1. Schwartzentruber, T.E., Sislian, J.P., and Parent, B., “Suppression of premature ignition in the premixed inlet flow of a shcramjet”, Journal of Propulsion and Power, 2005, Vol.21, No. 1, pp 87-94.