Publications
2009
Henriksen, T.L.; Nathan, G.J.; Alwahabi, Z.T.; Qamar, N.; Ring, T.A.; Eddings, E.G. "Planar Measurements of Soot Volume Fraction and OH in a JP-8 Pool Fire," Combustion and Flame, 156, 1480-1492, 2009. [PDF]
Hooper, J.B.; Bedrov, D.; Smith, G.D.; Hanson, B.; Borodin, O.; Dattelbaum, D.M.; Kober, E.M. "A Molecular Dynamics Simulation Study of the Pressure-Volume-Temperature Behavior of Polymers Under High Pressure," Journal of Chemical Physics, 2009. [PDF]
Huynh, L.K.; Zhang, H.R.; Zhang, S.; Eddings, E.G.; Sarofim, A.F.; Law, M.E.; Westmoreland, P.R.; Truong, T.N. "Kinetics of Enol Formation from Reaction of OH with Propene," Journal of Physical Chemistry, A, 113, 3177-3185, 2009. [PDF]
Van Rij, J.; Ameel, T.; Harman, T. "An Evaluation of Secondary Effects on Microchannel Frictional and Convective Heat Transfer Characteristics," International Journal of Heat and Mass Transfer, 52, 2792-2801, 2009. [PDF]
Van Rij, J.; Ameel, T.; Harman, T. "The Effect of Viscous Dissipation and Rarefaction on Rectangular Microchannel Convective Heat Transfer," International Journal of Thermal Sciences, 48, 271-281, 2009. [PDF]
Zhang, H.R.; Eddings, E.G.; Sarofim, A.F.; Westbrook, C.K. "Fuel Dependence of Benzene Pathways," Combustion Institute, 2009. [PDF]
Wallstedt, P.C.; Guilkey, J.E. "A Weighted Least Squares Particle-In-Cell Method for Solid Mechanics," International Journal for Numerical Methods in Engineering, 2009. [PDF]
2008
Borodin, O.; Smith, G.D.; Sewell, T.D.; Bedrov, D. "Polarizable and Nonpolarizable Force Fields for Alkyl Nitrates," Journal of Physical Chemistry, B, 112, 734-742, 2008. [PDF]
Davande, H.; Bedrov, D.; Smith, G.D. "Thermodynamic, Transport and Viscoelastic Properties of PBX-9501 Binder: A Molecular Dynamics Simulation Study," Journal of Energetic Materials, 26 (2), 115-138, 2008. [PDF]
Gribble, C.; Brownlee, C.; Parker, S.G. "Practical Global Illumination for Interactive Particle Visualization," Computers and Graphics, 32 (1), 14-24, 2008. [PDF]
Henriksen, T.L.; Ring, T.A.; Eddings, E.G.; Nathan, G.J. "Puffing Frequency and Soot Extinction Correlation in JP-8 and Heptane Pool Fires," Combustion Science and Technology, 180 (4), 699-712, 2008. [PDF]
Luitjens, J.; Worthen, B.; Berzins, M.; Henderson, T. "Scalable Parallel AMR for the Uintah Multiphysics Code," Petascale Computing Algorithms and Applications, Chapman and Hall, 2008. [PDF]
Pawlowski, R.P.; Simonis, J.P.; Walker, H.F.; Shadid, J.N. "Inexact Newton Dogleg Methods," SIAM, Journal on Numerical Analysis, 46 (4), 2112-2132, 2008. [PDF]
Steffen, M.; Curtis, S.; Kirby, R.M.; Ryan, J.K. "Investigation of Smoothness-Increasing Accuracy Conserving Filters for Improving Streamline Integration through Discontinuous Fields," IEEE, Transactions on Visualizations and Computer Graphics, 14 (3), 680-692, 2008. [PDF]
Steffen, M.; Kirby, R.M.; Berzins, M. "Analysis and Reduction of Quadrature Errors in the Material Point Method," International Journal for Numerical Methods in Engineering, 76 (6), 922-948, 2008. [PDF]
Steffen, M.; Wallstedt, P.C.; Guilkey, J.E.; Kirby, R.M.; Berzins, M. "Examination and Analysis of Implementation Choices within the Material Point Method," Computer Modeling in Engineering and Sciences, 31 (2), 107-128, 2008. [PDF]
Wallstedt, P.C.; Guilkey, J.E. "An Evaluation of Explicit Time Integration Schemes for use with the Generalized Interpolation Material Point Method," Journal of Computational Physics, 227, 9628-9642, 2008. [PDF]
Zhang, H.R.; Eddings, E.G.; Sarofim, A.F. "A Journey From n-Heptane to Liquid Transportation Fuels. 1. The Role of the Allylic Radicals and Its Related Species in Aromatic Precursor Chemistry," Energy and Fuels, 22, 945-953, 2008. [PDF]
Zhang, H.R.; Eddings, E.G.; Sarofim, A.F. "Pollutant Emissions from Gasoline Combustion: 1. Dependence on Fuel Structural Functionalities," Environmental Science and Technology, 42 (15), 5615-5621, 2008. [PDF]
2007
Guilkey, J.E.; Harman, T.B.; Banerjee, B. "An Eulerian-Lagrangian Approach for Simulating Explosions of Energetic Devices," Computers and Structures, 85, 660-674, 2007. [PDF]
Van Rij, J.; Harman, T.; Ameel, T. "The Effect of Creep Flow on Two-Dimensional Isoflux Microchannels," International Journal of Thermal Sciences, 46, 1095-1103, 2007. [PDF]
Santamaria, A.; Eddings, E.G.; Mondragon, F. "Effect of Ethanol on the Chemical Structure of the Soot Extractable Material of an Ethylene Inverse Diffusion Flame," Combustion and Flame, 151, 235-244, 2007. [PDF]
Santamaria, A.; Mondragon, F.; Quinones, W.; Eddings, E.G.; Sarofim, A.F. "Average Structural Analysis of the Extractable Material of Young Soot Gathered in an Ethylene Inverse Diffusion Flame," FUEL, 86, 1908-1917, 2007. [PDF]
Wallstedt, P.C.; Guilkey, J.E. "Improved Velocity Projection for the Material Point Method," Computer Modeling in Engineering and Sciences, 19, 223-232, 2007. [PDF]
Zhang, H.R.; Eddings, E.G.; Sarofim, A.F. "Combustion Reactions of Paraffin Components in Liquid Transportation Fuels Using Generic Rates," Combustion Science and Technology, 179 (1-2), 61-89, 2007. [PDF]
Zhang, H.R.; Eddings, E.G.; Sarofim, A.F. "Olefin Chemistry in a Premixed N-Heptane Flame," Energy and Fuels, 21, 677-685, 2007. [PDF]
Zhang, H.R.; Eddings, E.G.; Sarofim, A.F.; Westbrook, C.K. "An Evaluation of the Fuel Consumption Pathways for Normal Heptane in Premixed and Opposed Diffusion Flames," Energy and Fuels, 21, 1967-1976, 2007. [PDF]
Zhang, H.R.; Huynh, L.K.; Kungwan, N.; Yang, Z.; Zhang, S. "Combustion Modeling and Kinetic Rate Calculations for a Stoichiometric Cyclohexane Flame. 1. Major Reaction Pathways," Journal of Physical Chemistry, A, 111, 4102-4115, 2007. [PDF]
Zhang, H.R.; Yang, Z.; Eddings, E.G.; Sarofim, A.F. "Pollutant Formation in Premixed and Diffusion Flames of Paraffinic Fuels Using the Reduced Utah Surrogate Mechanisms," American Chemical Society, Division of Fuel Chemistry, 52 (1), 144-147, 2007. [PDF]
2006
Bigler, J.; Guilkey, J.; Gribble, C.; Hansen, C.; Parker, S. "A Case Study: Visualizing Material Point Method Data," IEEE, 209-376, 377, 2006. [PDF]
Ciro, W.; Eddings, E.G.; Sarofim, A.F. "Experimental and Numerical Investigation of Transient Soot Buildup on a Cylindrical Container Immersed in a Jet Fuel Pool Fire," Combustion Science and Technology, 178 (10-12), 2199-2218, 2006. [PDF]
Guilkey, J.E.; Hoying, J.A.; Weiss, J.A. "Computational Modeling of Multicellular Constructs with the Material Point Method," Journal of Biomechanics, 39 (11), 2074-2086, 2006. [PDF]
Guo, Y.; Nairn, J.A. "Three-Dimensional Dynamic Fracture Analysis using the Material Point Method," Computer Modeling in Engineering and Sciences, 6, 295-308, 2006. [PDF]
Ionescu, I.; Guilkey, J.E.; Berzins, M.; Kirby, R.M.; Weiss, J.A. "Simulation of Soft Tissue Failure using the Material Point Method," Journal of Biomechanical Engineering, 128, 917-924, 2006. [PDF]
Krishnamoorthy, G.; Rawat, R.; Smith, P.J. "Parallelization of the P-1 Radiation Model," Numerical Heat Transfer, Part B: Fundamentals, 49 (1), 1-17, 2006. [PDF]
Luitjens, J.; Berzins, M.; Henderson, T. "Parallel Space-filling Curve Generation Through Sorting," Concurrency and Computation: Practice and Experience, 19 (10), 1387-1402, 2006. [PDF]
Pawlowski, R.P.; Shadid, J.N.; Simonis, J.P.; Walker, H.F. "Globalization Techniques for Newton--Krylov Methods and Applications to the Fully-coupled Solution of the Navier-Stokes Equations," SIAM, Review, 48 (4), 700-721, 2006. [PDF]
Santamaria, A.; Mondragon, F.; Molina, A.; Marsh, N.D.; Eddings, E.G.; Sarofim, A.F. "FT-IR and 1H-NMR Characterization of the Products of an Ethylene Inverse Diffusion Flame," Combustion and Flame, 146 (1-2), 52-62, 2006. [PDF]
Zhang, H.R.; Eddings, E.G.; Sarofim, A.F. "Criteria for Selection of Components for Surrogate of Natural Gas and Transportation Fuels," Proceedings of the Combustion Institute, 31, 401-409, 2006. [PDF]
Zheng, L.; Thompson, D.L. "On the Accuracy of Force Fields for Predicting the Physical Properties of Dimethylnitramine," Journal of Physical Chemistry, B, 110, 16082-16088, 2006. [PDF]
2005
Ayyagari, C.; Bedrov, D.; Smith, G.D. "Equilibrium Sampling of Self-Associating Polymer Solutions: A Parallel Selective Tempering Approach," Journal of Chemical Physics, 123 (12), 124912-124913, 2005. [PDF]
Banerjee, B. "MPM Validation: A Myriad of Taylor Impact Tests," Internal Report, 2005. [PDF]
Banerjee, B. "The Mechanical Threshold Stress Model for Various Tempers of AISI 4340 Steel," International Journal of Solids and Structures, 44 (3-4), 834-859, 2005. [PDF]
Bardenhagen, S.G.; Brydon, A.D.; Guilkey, J.E. "Insight into the Physics of Foam Densification via Numerical Solution," Journal of Mechanics and Physics of Solids, 53, 597-617, 2005. [PDF]
Cooke, J.A.; Bellucci, M.; Smooke, M.D.; Gomez, A.; Violi, A.; Faravelli, T.; Ranzi, E. "Computational and Experimental Study of JP-8, a Surrogate, and its Components in Counterflow Diffusion Flames," Proceedings of the Combustion Institute, 30, 439–446, 2005. [PDF]
Davande, H.; Borodin, O.; Smith, G.D.; Sewell, T.D. "Quantum Chemistry-Based Force Field for Simulations of Energetic Dinitro Compounds," Energetic Materials, 23, 205, 2005. [PDF]
DeMarle, D.; Gribble, C.; Boulos, S.; Parker, S. "Memory Sharing for Interactive Ray Tracing on Clusters," Journal of Parallel Computing, 31 (2), 64-71, 2005. [PDF]
Eddings, E.G.; Yan, S.; Ciro, W.; Sarofim, A.F. "Formulation of a Surrogate for the Simulation of Jet Fuel Pool Fires," Combustion Science and Technology, 177, 715-739, 2005. [PDF]
Fife, P.; Klewicki, J.; McMurtry, P.A.; Wei, T. "Multiscaling in the Presence of Indeterminacy: Wall-Induced Turbulence," Multiscale Modeling and Simulation, 4 (3), 936-959, 2005. [PDF]
Fife, P.; Wei, T.; Klewicki, J.C.; McMurtry, P.A. "Stress Gradient Balance Layers and Scale Hierarchies in Wall-Bounded Flows," Journal of Fluid Mechanics, 532, 165-189, 2005. [PDF]
Izvekov, S.; Violi, A.; Voth, G.A. "Systematic Coarse-Graining of Nanoparticle Interactions in Molecular Dynamics Simulation," Journal of Physical Chemistry, 109 (36), 17019-17024, 2005. [PDF]
Krishnamoorthy, G.; Rawat, R.; Smith, P.J. "Parallel Computations of Radiative Heat Transfer Using the Discrete Ordinates Method," Numerical Heat Transfer, Part B: Fundamentals, 47 (1), 19-38, 2005. [PDF]
Marsh, N.D.; Preciado, I.; Eddings, E.G.; Sarofim, A.F.; Palotas, A.B.; Robertson, J.D. “Evaluation of Organometallic Fuel Additives for Soot Suppression,” Combustion Science and Technology, 179 (4-6), 987-1001, 2005. [PDF]
McDermott, R.; Kerstein, A.; Schmidt, R.; Smith, P.J. "The Ensemble Mean Limit of the One-Dimensional Turbulence Model and Application to Residual Stress Closure in Finite-Volume Large-Eddy Simulation," Journal of Turbulence, 6 (30), 30, 2005. [PDF]
Parker, S.; Zhang, K.; Damevski, C.; Johnson, C. "Integrating Component-Based Scientific Computing Software," Parallel Processing for Scientific Computing, Ed: M.A. Heroux, P. Raghavan, and H.D. Simon, 2005. [PDF]
Violi, A.; Voth, G.A. "A Multi-scale Computational Approach for Nanoparticle Growth in Combustion Environments," Lecture Notes in Computer Science, 3726, 938-947, 2005. [PDF]
Wei, T.; Fife, P.; Klewicki, J.; McMurtry, P.A. "Properties of the Mean Momentum Balance in Turbulent Boundary Layer, Pipe, and Channel Flow," Journal of Fluid Mechanics, 522, 303-327, 2005. [PDF]
Wei, T.; Fife, P.; Klewicki, J.; McMurtry, P.A. "Scaling Heat Transfer in Fully Developed Turbulent Channel Flow," International Journal of Heat and Mass Transfer, 48 (25-26), 5284-5296, 2005. [PDF]
Wei, T.; Schmidt, R.; McMurtry, P.A. "Comment on the Clauser Chart Method for Determining the Friction Velocity," Experiments in Fluids, 38 (5), 695-699, 2005. [PDF]
Yan, S.; Eddings, E.G.; Palotas, A.B.; Pugmire, R.J.; Sarofim, A.F. "Prediction of Sooting Tendency for Hydrocarbon Liquids in Diffusion Flames," Energy and Fuels, 19 (6), 2408-2415, 2005. [PDF]
Yan, S.; Jiang, Y.J.; Marsh, N.D.; Eddings, E.G.; Sarofim, A.F.; Pugmire, R.J. "Study of the Evolution of Soot from Various Fuels," Energy and Fuels, 19 (5), 1804-1811, 2005. [PDF]
2004
Ayyagari, C.; Bedrov, D.; Smith, G.D. "A Molecular Dynamics Simulation Study of The Influence of Free Surfaces on the Morphology of Self-Associating Polymers," Polymer, 45 (13), 4549-4558, 2004. [PDF]
Banerjee, B. "MPM Validation: Sphere-Cylinder Impact: Low Resolution Simulations," Internal Report, August 2004. [PDF]
Banerjee, B. "MPM Validation: Sphere-Cylinder Impact: Medium Resolution Simulations," Internal Report, August 2004. [PDF]
Banerjee, B. "MPM Validation: Sphere-Cylinder Impact Tests : Energy Balance," Internal Report, August 2004. [PDF]
Banerjee, B.; Adams, D.O. "On Predicting the Effective Elastic Properties of Polymer Bonded Explosives Using the Recursive Cell Method," International Journal of Solids and Structures, 41 (2), 481-509, 2004. [PDF]
Bardenhagen, S.G.; Kober, E.M. "The Generalized Interpolation Material Point Method," Computer Modeling in Engineering and Sciences, 5, 477-495, 2004. [PDF]
Bedrov, D.; Smith, G.D.; Douglas, J.F. "Structural and Dynamic Heterogeneity in a Telechelic Polymer Solution," Polymer, 45, 3961-3966, 2004. [PDF]
Bedrov, D.; Smith, G.D.; Paul, W. "On the ‘Anomalous' Pressure Dependence of the Structure Factor in 1,4-Polybutadiene Melts. A Molecular Dynamics Simulation Study," Physical Review, E, 70 (1), 2004. [PDF]
Borodin, O.; Bedrov, D.; Smith, G.D.; Nairn, J.A.; Bardenhagen, S. "Multiscale Modeling of Viscoelastic Properties of Polymer Nanocomposites," Journal of Polymer Science, 43 (8), 1005-1013, 2004. [PDF]
Guo, Y.; Nairn, J.A. "Calculation of J-Integral and Stress Intensity Factors using the Material Point Method," Computer Modeling in Engineering and Sciences, 6, 295-308, 2004. [PDF]
He, Y.; Lutz, T.R.; Ediger, M.D.; Ayyagari, C.; Bedrov, D.; Smith, G.D. "NMR Experiments and Molecular Dynamics Simulations of the Segmental Dynamics of Polystyrene," Macromolecules, 37, 5032-5039, 2004. [PDF]
Nairn, J.A. "Simulation of Crack Growth in Ductile Materials," Engineering Fracture Mechanics, 72 (6), 961-979, 2004. [PDF]
Violi, A. "Modeling of Soot Particle Inception in Aromatic and Aliphatic Premixed Flames," Combustion and Flame, 139, 279-287, 2004. [PDF]
Violi, A.; Truong, T.N.; Sarofim, A.F. "Kinetics of Hydrogen Abstraction Reactions from Polycyclic Aromatic Hydrocarbons by H Atoms," Journal of Physical Chemistry, A, 108, 4846-4852, 2004. [PDF]
2003
Banerjee, B.; Adams, D.O. "Micromechanics Based Prediction of Effective Elastic Properties of Polymer Bonded Explosives," Physica, B, 338, 8-15, 2003. [PDF]
Banerjee, B.; Cady, C.M.; Adams, D.O. "Micromechanics Simulations of Glass--estane Mock Polymer Bonded Explosives," Modeling and Simulation in Materials Science and Engineering, 11 (4), 457-475, 2003. [PDF]
Ciro, W.; Eddings, E.G.; Sarofim, A.F. "Fast Cookoff Tests Report," Internal Report, Center for Simulation of Accidental Fires and Explosions (C-SAFE), Oct. 2003. [PDF]
Fried, L.E.; Manaa, R.; Lewis, J.P. "Modeling the Reactions of Energetic Materials in the Condensed Phase," Overviews of Recent Research on Energetic Materials, Eds. D. Thompson T. Brill, and R. Shaw (World Scientific, New Jersey), 2003. [PDF]
Germain, J.D.; Morris, A.; Parker, S.G.; Malony, A.D.; Shende, S. "Performance Analysis Integration in the Uintah Software Development Cycle," International Journal of Parallel Programming, 31 (1), 35-53, 2003. [PDF]
Guilkey, J.E.; Harman, T.; Xia, A.; Kashiwa, B.; McMurtry, P.A. "An Eulerian-Lagrangian Approach for Large Deformation Fluid Structure Interaction Problems, Part 1: Algorithm Development," WIT Press, 143-156, 2003. [PDF]
Guilkey, J.E.; Weiss, J.A. "Implicit Time Integration for the Material Point Method: Quantitative and Algorithmic Comparisons With the Finite Element Method," International Journal for Numerical Methods in Engineering, 57 (9), 1323-1338, 2003. [PDF]
Harman, T.; Guilkey, J.E.; Kashiwa, B.; Schmidt, J.; McMurtry, P. "An Eulerian-Lagrangian Approach for Large Deformation Fluid Structure Interaction Problems, Part 2: Multi-Physics Simulations within a Modern Computational Framework," WIT Press, Fluid Structure Interaction II, 157-166, 2003. [PDF]
Krishnamoorthy, G.; Veranth, J.M. "Computational Modeling of CO-CO2 Ratio Inside Single Char Particles during Pulverized Coal Combustion," Energy and Fuels, 17, 1367-1371, 2003. [PDF]
Lewis, J.P. "Energetics of Intermolecular HONO Formation in Condensed-Phase Octahydro-1,2,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX)," Chemical Physics, 317 (5-6), 588-593, 2003. [PDF]
Parker, S.G. "C-SAFE Uses Linux HPCC in Fire Research," Technology for Higher Education, Syllabus, 16 (7), Feburary 2003. [PDF]
Sewell, T.D.; Menikoff, R.; Bedrov, D.; Smith, G.D. "A Molecular Dynamics Simulation Study of Elastic Properties of HMX," Journal of Chemical Physics, 119 (14), 7471-7426, 2003. [PDF]
Shellman, S.; Sikorski, K. "A Recursive Algorithm for the Infinity-Norm Fixed Point Problem," Journal of Complexity, 19 (6), 799-834, 2003. [PDF]
Shellman, S.D.; Sikorski, K. "A Deep-cut Bisection Envelope Algorithm for Fixed Points," Transactions on Mathematical Software, ACM (TOMS), 29 (3), 309-325, 2003. [PDF]
Smith, G.D.; Bedrov, D.; Borodin, O. "Structural Relaxation and Dynamic Hetrogeneity in a Polymer Melt at Attractive Surfaces," Physical Review, 90 (22), 226103.1-226103.4, 2003. [PDF]
Smith, G.D.; Bedrov, D.; Byutner, O.; Borodin, O.; Ayyagari, C.; Sewell, T.D. "A Quantum Chemistry Based Potential for Poly(ester urethane)," Journal of Physical Chemistry, A, 107 (38), 7552-7560, 2003. [PDF]
Smith, J.S.; Bedrov, D.; Smith, G.D. "A Molecular Dynamics Simulation Study of Nanoparticle Interactions in Model Polymer-Nanoparticle Composites," Composites Science and Technology, 63 (11), 1599-1605, 2003. [PDF]
Spinti, J.P.; Pershing, D.W. "The Fate of Char-N at Pulverized Coal Conditions," Combustion and Flame, 135, 299-313, 2003. [PDF]
Violi, A.; Voth, G.A.; Sarofim, A.F. "A Time-scale Problem for the Formation of Soot Precursors in Premixed Flames," American Chemical Society, Division of Fuel Chemistry, 48 (2), 545-547, 2003. [PDF]
2002
Banerjee, B.; Adams, D.O. "Micromechanics-Based Prediction of Thermoelastic Properties of High Energy Materials," Constitutive Modeling of Geomaterials, edited by H.I. Ling et al., CRC Press, New York, 158-164, 2002. [PDF]
Bedrov, D.; Smith, G.D.; Freed, K.F.; Dudowicz, J. "A Comparison of Self-Assembly in Lattice and Off-Lattice Model Amphiphile Solutions," Journal of Chemical Physics, 116, 4765-4768, 2002. [PDF]
Bedrov, D.; Smith, G.D.; Sewell, T.D. "Molecular Dynamics Simulations of HMX Crystal Polymorphs Using A Flexible Molecule Force Field," Journal of Computer-aided Materials Design, 8 (2-3), 77, 2002. [PDF]
Byutner, O.; Smith, G.D. "Viscoelastic Properties of Polybutadiene in the Glassy Regime from Molecular Dynamic Simulations," Macromolecules, 35 (9), 3769-3771, 2002. [PDF]
Johnson, C.R.; Parker, S.G.; Weinstein, D.M.; Heffernan, S. "Component-Based Problem Solving Environments for Large-Scale Scientific Computing," Concurrency and Computation: Practice and Experience, 14 (13-15), 1337-1349, 2002. [PDF]
Long, G.T.; Brems, B.A.; Wight, C.A. "Thermal Activation of the High Explosive NTO: Sublimation, Decomposition, and Autocatalysis," Journal of Physical Chemistry, B, 106 (15), 4022-4026, 2002. [PDF]
Long, G.T.; Wight, C.A. "Thermal Decomposition of a Melt-Castable High Explosive: Isoconversional Analysis of TNAZ," Journal of Physical Chemistry, B, 106, 2791-2795, 2002. [PDF]
Shellman, S.; Sikorski, K. "A Two Dimensional Bisection-Envelope Algorithm for Fixed Points," Journal of Complexity, 18 (2), 641-659, 2002. [PDF]
Smith, G.D.; Borodin, O.; Paul, W. "A Molecular Dynamics Simulation Study of Dielectric Relaxation in a 1,4-Polybutadiene Melt," Journal of Chemical Physics, 117 (22), 10350-10359, 2002. [PDF]
Tuminaro, R.S.; Walker, H.F.; Shadid, J.N. "On Backtracking Failure in Newton-GMRES Methods," Journal of Computational Physics, 180, 549-558, 2002. [PDF]
Violi, A.; Kubota, A.; Pitz, W.J.; Westbrook, C.K.; Sarofim, A.F. "Fully-integrated Molecular Dynamics – Kinetic Monte Carlo Code: a New Tool for the Study of Soot Precursor Growth in Combustion Conditions," American Chemical Society, Division of Fuel Chemistry, 47 (2), 771-772, 2002. [PDF]
Violi, A.; Kubota, A.; Truong, T.N.; Pitz, W.J.; Westbrook, C.K.; Sarofim, A.F. "A Fully- Integrated Kinetic Monte Carlo-Molecular Dynamics Approach for the Simulation of Soot Precursor Growth," Proceedings of the Combustion Institute, 29 (2), 2343-2349, 2002. [PDF]
Violi, A.; Sarofim, A.F.; Truong, T.N. "Mechanistic Pathways to Explain H-C Ratio of Soot Precursors," Combustion Science and Technology, 174 (11-12), 205-222, 2002. [PDF]
Violi, A.; Yan, S.; Eddings, E.G.; Sarofim, A.F.; Granata, S.; Faravelli, T.; Ranzi, E. "Experimental Formulation and Kinetic Model for JP-8 Surrogate Mixtures," Combustion Science and Technology, 174 (11-12), 399-417, 2002. [PDF]
2001
Barich, D.H.; Pugmire, R.J.; Grant, D.M. "Investigation of the Structural Conformation of Biphenyl by Solid State C-13 NMR and Quantum Chemical NMR Shift Calculations," Journal of Physical Chemistry, A, 105, 6780, 2001. [PDF]
Bedrov, D.; Smith, G.D. "Exploration of Conformational Phase Space in Polymer Melts: A Comparison of Parallel Tempering and Conventional Molecular Dynamics Simulations," Journal of Chemical Physics, 115 (3), 1121-1124, 2001. [PDF]
Byutner, O.; Smith, G.D. "Prediction of the Linear Viscoelastic Shera Modulus of an Entangled Polybutadiene Melt from Simulation and Theory," Macromolecules, 34, 134, 2001. [PDF]
Byutner, O.; Smith, G.D. "Temperature and Molecular Weight Dependence of the Zero Shear-Rate Viscosity of an Entangled Polymer Melt from Simulation and Theory," Journal of Polymer Science, B, 39 (23) 3067-3071, 2001. [PDF]
D'Anna, A.; Violi, A.; D'Alessio, A.; Sarofim, A.F. "A Reaction Pathway for Nanoparticle Formation in Rich Premixed Flames," Combustion and Flame, 127 (1-2), 1995-2003, 2001. [PDF]
Facelli, J.C.; Nakagawa, B.K.; Orendt, A.M.; Pugmire, R.J. "Cluster Analysis of C-13 Chemical Shift Tensor Principal Values in Polycyclic Aromatic Hydrocarbons," Journal of Physical Chemistry, A, 105, 7468, 2001. [PDF]
Johnson, C.R.; Brederson, D.; Hansen, C.; Ikits, M.; Kindlmann, G.; Livnat, Y.; Parker, S.; Weinstein, D.; Whitaker, R. "Computational Field Visualization," Mathematics Unlimited: 2001 and Beyond, Ed. B. Engquist and W. Schmid, Springer-Verlag, 605-630, 2001. [PDF]
Kniss, J.; McCormick, P.; McPherson, A.; Ahrens, J.; Painter, J.; Keahey, A.; Hansen, C. "TRex, Texture-based Volume Rendering for Extremely Large Datasets," IEEE, Computer Graphics and Applications, 21 (4), 52-61, 2001. [PDF]
Lewis, J.P.; Glaesemann, K.R.; Voth, G.A.; Fritsch, J.; Demkov, A.A.; Ortega, J.; Sankey, O.F. "Further Developments in the Local-orbital Density-functional Theory Tight-Binding Method," Physical Review, B, 64 (19), 195103, 2001. [PDF]
Ma, K.; Parker, S. "Massively Parallel Software Rendering for Visualizing Large-Scale Data Sets," IEEE, Computer Graphics and Applications, 21 (4), 72-83, 2001. [PDF]
Mendez, S.; Curro, J.G.; Putz, M.; Bedrov, D.; Smith, G.D. "An Integral Equation Theory for Polymer Solutions: Explicit Inclusion of the Solvent Molecules," Journal of Chemical Physics, 115, 5669-5678, 2001. [PDF]
Pernice, M.; Tocci, M.D. "A Multigrid-Preconditioned Newton-Krylov Method for the Incompressible Navier-Stokes Equations," SIAM, Journal on Scientific Computing, 23 (2), 398-418, 2001. [PDF]
Peterson, J.D.; Vyazovkin, S.; Wight, C.A. "Kinetics of the Thermal and Thermooxidative Degradation of Polystyrene, Polyethylene and Poly(propylene)," Macromolecular Chemistry and Physics, 202 (6), 775-784, 2001. [PDF]
Reinhard, E.; Shirley, P.; Hansen, C. "Parallel Point Reprojection," IEEE, Parallel Visualization and Graphics, 29-35, 2001. [PDF]
Smith, G.D.; Borodin, O.; Bedrov, D.; Paul, W.; Ediger, M.D. "13C NMR Spinlattice Relaxation and Conformational Dynamics in a 1,4-Polybutadiene Melt," Macromolecules, 34 (15), 5192-5199, 2001. [PDF]
Smith, G.D.; Paul, W.; Monkenbusch, M.; Richter, D. "On the Non-Gaussianity of Chain Motion in Unentangled Polymer Melts," Journal of Chemical Physics, 114, 4285-4288, 2001. [PDF]
Solum, M.S.; Sarofim, A.F.; Pugmire, R.J.; Fletcher, T.H.; Zhang, H. "C-13 NMR Analysis of Soot Produced from Model Compounds and a Coal," Energy and Fuels, 15, 961-971, 2001. [PDF]
Tan, H.; Nairn, J.A. "Hierarchical, Adaptive, Material Point Method in Dynamic Energy Release Rate Calculations," Computer Methods in Applied Mechanics and Engineering, 191, 2095-2109, 2001. [PDF]
Violi, A.; Chen, X.; Lindstrom, G.; Eddings, E.G.; Sarofim, A.F. "Validation Web Site: a Combustion Collaboratory over the Internet," Lecture Notes in Computer Science, 2074, Part II, 485-493, Ed: V.N. Alexandrov et al., 2001. [PDF]
Violi, A.; Sarofim, A.F.; Truong, T.N. "Quantum Mechanical Study of Molecular Weight Growth Process by Combination of Aromatic Molecules," Combustion and Flame, 126, 1506-1515, 2001. [PDF]
Vyazovkin, S.; Clawson, J.S.; Wight, C.A. "Thermal Dissociation Kinetics of Solid and Liquid Ammonium Nitrate," Chemistry of Materials, 13 (3), 960-966, 2001. [PDF]
Zhang, S.; Truong, T.N. "Branching Ratio and Pressure Dependent Rate Constants of Multi-Channel Unimolecular Decomposition of Gas-Phase a-HMX: An Ab Initio Dynamics Study," Journal of Physical Chemistry, A, 105, 2427, 2001. [PDF]
2000
Barich, D.H.; Orendt, A.M.; Pugmire, R.J.; Grant, D.M. "Carbon-13 Chemical Shift Tensors in Polycyclic Aromatic Compounds. 9. Biphenylene," Journal of Physical Chemistry, A, 104 (35), 8290-8295, 2000. [PDF]
Bedrov, D.; Smith, G.; Sewell, T.D. "Thermal Conductivity of Liquid Octahydro-1,3,5,7-Tetranitro-1,3,5,7-Tetrazocine (HMX) From Molecular Dynamics Simulations," Chemical Physics, 324 (1-3) 64-68, 2000. [PDF]
Bedrov, D.; Smith, G.D. "Thermal Conductivity of Molecular Fluids from Molecular Dynamics Simulations: Application of a New Imposed-Flux Method," Journal of Chemical Physics, 113, 8080, 2000. [PDF]
Bedrov, D.; Smith, G.D.; Sewell, T. "Temperature Dependent Shear Viscosity Coefficient of HMX. A Molecular Dynamic Study," Journal of Chemical Physics, 112, 7203-7208, 2000. [PDF]
Byutner, O.G.; Smith, G.D. "Quantum Chemistry Based Force Field for Simulations of Poly(vinylidene fluoride)," Macromolecules, 33, 4264-4270, 2000. [PDF]
Henderson, T.C.; McMurtry, P.A.; Smith, P.J.; Voth, G.A.; Wight, C.A.; Pershing, D.W. "Simulating Accidental Fires and Explosions," Computing in Science and Engineering, 2, 64-76, 2000. [PDF]
Lewis, J.; Sewell, T.D.; Evans, R.; Voth, G.A. "Electronic Structure Calculation of the Structures and Energies of the Three Pure Polymorphic Forms of Crystalline HMX," Journal of Physical Chemistry, B, 104 (5), 1009-1013, 2000. [PDF]
Lewis, J.P.; Glaesemann, K.R.; VanOpdorp, K.; Voth, G.A. "Ab Initio Calculations of Reactive Pathways for Gas-Phase Alpha-Octahydro-1,3,5,7-Tetranitro-1,3,5,7-Tetrazocine (Alpha-HMX)," Physical Chemistry, A, 104, 11384-11389, 2000. [PDF]
Long, G.T.; Vyazovkin, S.; Brems, B.A.; Wight, C.A. "Competitive Vaporization and Decomposition of Liquid RDX," Journal of Physical Chemistry, B, 104, 2570-2574, 2000. [PDF]
Nairn, J.A. "Fracture Mechanics of Composites with Residual Stresses, Traction-Loaded Cracks, and Imperfect Interfaces," Composites Science and Technology, 61 (15) , 2159-2167, 2000. [PDF]
Pernice, M. "A Hybrid Multigrid Method for the Steady-State Incompressible Navier-Stokes Equations," Applied Mathematics and Computation, 138 (2-3), 341-353, 2000. [PDF]
Smith, G.D.; Paul, W.; Monkenbusch, M.; Richter, D. "A Comparison of Neutron Scattering Studies and Computer Simulations of Polymer Melts," Chemical Physics, 261 (1-2), 61-74, 2000. [PDF]
Sutton, P.; Hansen, C. "Accelerated Isosurface Extraction in Time-Varying Fields," IEEE, Transactions on Visualization and Computer Graphics, 6 (2), 98-107, 2000. [PDF]
Truong, T.N. "Reaction Class Transition State Theory: Hydrogen Abstraction Reactions by Hydrogen Atoms as Test Cases," Journal of Chemical Physics, 113 4957, 2000. [PDF]
Truong, T.N.; Maity, D.K.; Truong, T.-T.T. "A Combined Reaction Class Approach with Integrated Molecular Orbital + Molecular Orbital (IMOMO) Methodology: A Practical Tool for Kinetic Modeling," Journal of Chemical Physics, 112, 24, 2000. [PDF]
Vyazovkin, S.; Wight, C.A. "Estimating Realistic Confidence Intervals for the Activation Energy Determined from Thermoanalytical Measurements," Analytical Chemistry, 72, 3171-3175, 2000. [PDF]
Zhang, S.; Truong, T.N. "Direct ab initio Dynamics Studies of N+H2<-->NH+H Reaction," Journal of Chemical Physics, 113, 6149, 2000. a quantum chemistry, 2000. [PDF]
Zhang, S.; Truong, T.N. "Thermal Rate Constants of the NO2 fission reaction of Gas Phase _-HMX: A Direct Ab Initio Dynamics Study," Journal of Physical Chemistry, A, 104, 7304, 2000. [PDF]
1999
Byutner, O.G.; Smith, G.D. "Conformational Properties of Poly(vinylidene fluoride). A Quantum Chemistry Study of Model Compounds," Macromolecules, 32 (25), 8376-8382, 1999. [PDF]
Johnson, M.A.; Truong, T.N. "High Level Ab Initio and Density Functional Theory Evaluation of Combustion Reaction Energetics: NO2 and HONO Elimination from Dimethylnitramine," Journal of Physical Chemistry, A, 103 (44), 8840-8846, 1999. [PDF]
Johnson, M.A.; Truong, T.N. "Importance of Polarization in Simulations of Condensed Phased Energetic Materials," Journal of Physical Chemistry, B, 103 (44) 9392-9393, 1999. [PDF]
Maity, D.; Duncan, W.T.; Truong, T.N. "Direct Ab Initio Dynamics Studies of the Hydrogen Abstraction Reactions of Hydrogen Atom with Fluoromethanes," Journal of Physical Chemistry, A, 103, 2152, 1999. [PDF]
Nairn, J.A. "Fracture Mechanics of Composites with Residual Stresses, Traction-Loaded Cracks, and Imperfect Interfaces," International Journal of Fracture, 105 (3), 243-271, 1999. [PDF]
Parker, S.; Parker, M.; Livnat, Y.; Sloan, P.-P.; Hansen, C.; Shirley, P. "Interactive Ray Tracing for Volume Visualization," IEEE, Transactions on Visualization and Computer Graphics, 5 (3), 238-250, 1999. [PDF]
Peterson, J.D.; Vyazovkin, S.; Wight, C.A. "Kinetic Study of Stabilizing Effect of Oxygen on Thermal Degradation of Poly(methyl methacrylate)," Journal of Physical Chemistry, B, 103, 8087-8092, 1999. [PDF]
Peterson, J.D.; Vyazovkin, S.; Wight, C.A. "Stabilizing Effect of Oxygen on Thermal Degradation of Poly(methyl methacrylate)," Macromolecular Rapid Communications, 20 (9), 480-483, 1999. [PDF]
Smith, G.D.; Bharadwaj, R. "Quantum Chemistry Based Force Field for Simulations of HMX," Journal of Physical Chemistry, B, 103 (18), 3570-3575, 1999. [PDF]
Smith, G.D.; Paul, W.; Monkenbusch, M.; Willner, L.; Richter, D.; Qiu, X.H.; Ediger, M.D. "Molecular Dynamics of a 1,4-Polybutadiene Melt. Comparison of Experiment and Simulation," Macromolecules, 32, 8857-8865, 1999. [PDF]
Truong, T.N.; Duncan, W.T.; Tirtowidjojo, M. "A Reaction Class Approach for Modeling Gas Phase Reaction Rates," Physical Chemistry Chemical Physics, 1 (6), 1061-1065, 1999. [PDF]
Truong, T.N.; Truong, T.-T.T. "A Reaction Class Approach with the Integrated Molecular Orbital + Molecular Orbital (IMOMO) Methodology," Chemical Physics, 314, 529, 1999. [PDF]
Vyazovkin, S.; Wight, C.A. "Kinetics of Thermal Decomposition of Cubic Ammonium Perchlorate," Chemistry of Materials, 11, 3386-3393, 1999. [PDF]
Walker, H.F. "An Adaptation of Krylov Subspace Methods to Path Following Problems," SIAM, Journal on Scientific Computing, 21 (3), 1191-1198, 1999. [PDF]
1998
Sosonkina, M.; Watson, L.T.; Kapania, R.K.; Walker, H.F. "A New Adaptive GMRES Algorithm for Achieving High Accuracy," Numerical Linear Algebra and Applications, 5, 275-297, 1998. [PDF]
Tocci, M.D.; Kelley, C.T.; Miller, C.T.; Kees, C.E. "Inexact Newton Methods and the Method of Lines for Solving Richards' Equation in Two Space Dimensions," Computational Geosciences, 2, 291-309, 1998. [PDF]
Vyazovkin, S.; Wight, C.A. "Isothermal and Non-isothermal Kinetics of Thermally Stimulated Reactions of Solids," Physical Chemistry, 17, 407-433, 1998. [PDF]