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C-SAFE Bibliography

  1. Banerjee, B., 2005, "The Mechanical Threshold Stress Model for various tempers of AISI 4340 steel", Submitted for review. [pdf]

  2. Banerjee, B., 2005, "Validation of a large multiphysics code: Taylor Impact and Plasticity Models" Proc. ASCE/ASME/SES Joing Conference on Engineering Mechanics (McMat 05), Baton Rouge, LA, June 2005.

  3. Banerjee, B., 2005, "Simulation of impact and fragmentation with the material point method ", Proc. 11th International Conference on Fracture, Turin, March 2005. [pdf]

  4. Banerjee, B., 2004, "Material Point Method simulations of fragmenting cylinders " Proc. ASCE EM 2004 Conference , University of Delaware, Newark, June 2004.[pdf]

  5. Banerjee, B.; Adams, D. O., 2004, "On predicting the effective elastic properties of polymer bonded explosives using the recursive cell method", International Journal of Solids and Structures, vol. 41, no. 2, pp. 481-509.

  6. Banerjee, B.; Adams, D. O., 2003, "Micromechanics based prediction of effective elastic properties of polymer bonded explosives", Physica B ,vol. 338, pp. 8-15.

  7. Banerjee, B.; Cady, C. M.; Adams, D. O., 2003, "Micromechanics simulations of glass-estane mock polymer bonded explosives" Modelling and Simulation in Materials Science and Engineering , vol. 11, pp. 457-475.

  8. Banerjee, B. and Adams, D. O., 2002, "On the generalized method of cells and the prediction of effective elastic properties of polymer bonded explosives" unpublished report .

  9. Banerjee, B. and Adams, D. O., 2003, "Effective elastic properties of polymer bonded explosives from finite element simulations" unpublished report .

  10. Banerjee, B.; Adams, D. O., 2003, "Micromechanics-based prediction of thermoelastic properties of high energy materials," in Constitutive Modeling of Geomaterials , edited by H.I. Ling et al., CRC Press, New York, pp. 158-164.

  11. Banerjee, B,; Adams, D. O., 2002, "Micromechanics predictions of thermoelastic properties of high energy materials" Proc. ASCE Engineering Mechanics 2002 Conference, Columbia University, New York, June 2002.

  12. Banerjee, B.; Grutta, J.; Narra, G.; Adams, D. O., 2000, "Micromechanical Modeling of High Energy Composites", SEM IX International Congress, June 5-8 2000, Orlando, FL.,pp. 477-479.

  13. Bardenhagen, S.G.; Byutner, O.; Bedrov, D.; Smith, G.D. "Simulation of Frictional Contact in Three Dimensions Using the Material Point Method", Proceedings of the First MIT Conference on Computational Fluid and Solid Mechanics, ed. K. J. Bathe, (2001), pp. 54 - 57.

  14. Bardenhagen, S.G.; Guilkey, J.E.; Roessig, K.M.; Brackbill, J. U.; Witzel, W. M.; Foster, J.C. "An Improved Contact Algorithm for the Material Point Method and Application to Stress Propagation in Granular Materials", Comput. Model. Eng. & Sci. (accepted).

  15. Barich, D.H.; Orendt, A. M.; Pugmire, R. J.; Grant, D. M. "Carbon-13 Chemical Shift Tensors in Polycyclic Aromatic Compounds. 9. Biphenylene", J. Phys. Chem. A 2000, 104, 8290

  16. 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", J. Phys. Chem.A, 2001, 105, 6780

  17. Bedrov, D.; Ayygari, C.; Smith, G.D.; Sewell,T.D.; Menikoff, R.; Zaug, J.M. "Molecular Dynamics Simulations of HMX Crystal Polymorphs Using A Flexible Molecule Force Field",J. Comp. Aided Mat. Design (in press)

  18. Bedrov, D.; Smith, G.D. "Exploration of Conformational Phase Space in Polymer Melts: A Comparison of Parallel Tempering and Conventional Molecular Dynamics Simulations", J. Chem. Phys. 115, 1121-1124 (2001)

  19. Bedrov, D.; Smith, G.D. "The Thermal Conductivity of Liquid HMX from Molecular Dynamics Simulation", Chemical and Physical Letters (submitted)

  20. Bedrov, D.; Smith, G.D. "Thermal Conductivity of Molecular Fluids from Molecular Dynamics Simulations: Application of a New Imposed-Flux Method", J. Chem. Phys. 113, 8080 (2000)

  21. Bedrov, D.; Smith, G.D.; Sewell, T. "Temperature Dependent Shear Viscosity Coefficient of HMX. A Molecular Dynamic Study" J. Chem. Phys. 112, 7203 - 7208, (2000)

  22. 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 Letters 324 (2000) 64-68

  23. Byutner, O.G.; Smith, G.D. "Conformational Properties of Poly(vinylidene fluoride). A Quantum Chemistry Study of Model Compounds", Macromolecules 32 (1999) 8376-8382

  24. 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)

  25. Byutner, O. G.; Smith, G. D.; "Quantum Chemistry Based Force Field for Simulations of Poly(vinylidene fluoride)", Macromolecules 33 (2000) 4264-4270

  26. Byutner, O.; Smith, G.D. "The Temperature and Molecular Weight Dependence of the Zero Shear-Rate Viscosity of an Entangled Polymer Melt from Simulation and Theory", J. Polym. Sci.: Polym. Phys. (in press).

  27. Byutner, O.; Smith, G.D. "Viscoelastic Properties of Polybutadiene in the Glassy Regime from Molecular Dynamic Simulations", Macromolecules(in progress).

  28. de St. Germain, J. D.; McCorquodale, J.; Parker, S.G.; Johnson, C.R. "Uintah: A Massively Parallel Problem Solving Environment", HPDC'00: Ninth IEEE International Symposium on High Performance and Distributed Computing, August 2000

  29. Domino, S. P.; Smith, P. J.; Rawat, R. "State Space Sensitivity to a Prescribed PDF Shape in Coal Combustion Systems: Joint beta-PDF vs. Clipped Gaussian PDF". Contributed poster at the Twenty-Eighth (International) Symposium on Combustion, July 30- August 4, 2000

  30. Eddings, E.G.; Ciro, W.; Sarofim, A.F. "Transient Heat Transfer in Exploding and Detonating Systems." Chemical Physics Reports, 2000 (submitted)

  31. Facilli, 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", J. Phys. Chem. A, 2001, 105, 7468

  32. Guilkey, J.E.; Weiss, J.A. "An implicit time integration strategy for use with the material point method", Proceedings from the First MIT Conference on Computational Fluid and Solid Mechanics, June 12-15, 2001

  33. Henderson, T.C.; McMurtry, P.A.; Smith, P.J.; Voth, G. A.; Wight, C. A.; and Pershing, D. W. "Simulating Accidental Fires and Explosions", Comp. Sci. Eng. 2000, 2, 64-76

  34. Johnson, C.R.; Livnat, Y.; Zhukov, L.; Hart, D.; Kindlmann, G. "Computational Field Visualization", Mathematics Unlimited: 2001 and Beyond, B. Engquist and W. Schmid, Editors, Springer-Verlag, pages 605-630, 2001

  35. Johnson, C.R.; Parker, S.; Hansen, C.; Kindlmann, G.; Livnat, Y. "Interactive Computing and Visualization", IEEE Computer}, Vol. 32 (12), 1999, pp 59-65

  36. Johnson, M.A.; Truong, T.N. "High Level Ab Initio and Density Functional Theory Evaluation of Combustion Reaction Energetics: NO2 and HONO Elimination from DMNA", Journal of Physical Chemistry A, 103 (1999) 8840

  37. Johnson, M.A.; Truong, T.N. "Importance of Polarization in Simulations of Condensed Phased Energetic Materials", Journal of Physical Chemistry B, 103 (1999) 9392

  38. Kniss, J.; Kindlmann, G.; Hansen, C. "Interactive Volume Rendering Using Multi-Dimensional Transfer Functions and Direct Manipulation Widgets", IEEE Visualization 2001, (accepted)

  39. 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 Vol. 21 (4), 2001, pp 52-61

  40. Kumar, S.; Smith, P. J. "A General Formulation for Multimaterial Flows of Droplets, Particles, and Purely Continuous Materials". Presented at the Multiphase Fluid Dynamics Research Consortium Annual Spring Meeting, Albuquerque, NM, April 13, 2000

  41. 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)" Phys. Chem. A. 104 (2001) 11384-11389

  42. Lewis, J.P.; Glasemann, K.R.; Voth, G.A.; Fritsch, J.; Demkov, A.A.; Ortega, J.; and Sankey, O.F. "Further developments in the local-orbital density-functional theory tight-binding method: FIREBALL" Phys. Rev. B. (accepted)

  43. 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 " J. Phys. Chem. B 104 (2000) 1009-1013

  44. Livnat, Y.; Hansen, C. D.; Parker, S. G.; Johnson, C. R. "Isosurface extraction for large-scale datasets." In Proceedings of Scientific Visualization - Dagstuhl `2000, Frits Post, ed., 2001 (in press)

  45. Long, G.T.; Vyazovkin, S.; Brems, B.A.; Wight, C.A. "Competitive Vaporization and Decomposition of Liquid RDX" Journal of Physical Chemistry

  46. 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 (1999) 2152

  47. McCorquodale, J.; de St. Germain, D.; Parker, S.; Johnson. C.R. "The Uintah Parallelism Infrastructure: A Performance Evaluation on the SGI Origin 2000", High Performance Computing 2001, Seattle, March 2001

  48. McMurtry, P.; Guilkey, J.; Harman, T.; "Modeling Fluid-Structure Interactions in Fires and Explosions" 30th Annual AAIA Fluid Dynamics Conference

  49. Mendez, S.; Curro, J.G.; Puetz, M.; Bedrov D.; Smith, G.D. "An Integral Equation Theory for Polymer Solutions: Explicit Inclusion of the Solvent Molecules" J. Chem. Phys. (in press).

  50. Miller, M.; Moulding, C.; Dongarra, J.; Johnson, C.R. "Grid-enabling Problem Solving Environments: A Case Study of SCIRun and Netsolve", High Performance Computing 2001, Seattle, March 2001

  51. Parker, S.; Martin, W; Sloan, P-P ; Shirley, P.; Smits, B.; Hansen, C. "Interactive Ray Tracing", 1999 ACM Symposium on Interactive 3D Graphics, pp. 119-126, April 26-28, 1999, in Atlanta, GA

  52. Parker, S.; Miller, M.; Hansen C.; Johnson, C.R. "Computational Steering and the SCIRun Integrated Problem Solving Environment", Proceedings of Dagstuhl `97 Workshop on Scientific Visualization, Hagen, H.; Nielson, G.; Post, R. Editors, IEEE Computer Society, pp. 257-266, 2000. (Invited and peer reviewed)

  53. 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}, Vol. 5 (3), 1999, pp 238-250

  54. Pernice, M. "A Hybrid Multigrid Method for the Steady-State Incompressible Navier-Stokes Equations" Electronic Transactions on Numerical Analysis 10 (2000) 74-91

  55. Pernice, M.; Hornung, R. "Infrastructure and Algorithms for Nonlinear Problems and Implicit Time Integration on SAMR Grids", presented at the CASC/ITS Workshop on Solution Methods for Large-Scale Nonlinear Problems, July 26-28, 2000, Pleasanton CA

  56. Pernice, M.; Tocci, M.D. "A multigrid-preconditioned Newton-Krylov method for the incompressible Navier-Stokes Equations" SIAM J. Sci. Comput. (submitted)

  57. 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 (1999) 8087-8092

  58. Peterson, J.D.; Vyazovkin, S.; Wight, C.A. "Stabilizing effect of oxygen on thermal degradation of poly(methyl methacrylate)" Macromol. Rapid Commun. 20 (1999) 480-483

  59. Rawat, R. "Pool Fire Validation", panel discussion organized by Bill Grosshandler of NIST, 2000 National Heat Transfer Conference, Pittsburgh, PA, August 20-22, 2000

  60. Rawat, R.; Parker, S. G.; Smith, P. J.; Johnson, C. R. "Parallelization and Integration of Fire Simulations in the Uintah PSE", Proceedings of the Tenth SIAM Conference on Parallel Processing for Scientific Computing, Portsmouth, Virginia, March 12-14, 2001

  61. Rawat, R.; Yee, W.; Spinti, J. P.; Smith, P. J. "A New LES Pool Fire Simulation Tool", Proceedings of IMECE'01, New York, New York, November 11-16, 2001

  62. Reinhard, E.; Hansen, C. "A Comparison of Parallel Compositing Techniques on Shared Memory Architectures", Eurographics Workshop on Parallel Graphics and Visualization 2000, September 2000, pp. 115-124

  63. Reinhard, E.; Shirley, P.; Hansen, C. "Parallel Point Reprojection", IEEE Parallel Visualization and Graphics 2001, (accepted

  64. Shellman, S; Sikorski, K. "A Two Dimensional Bisection-Envelope Algorithm for Fixed Points"; J. Complexity, (accepted June 2002)

  65. Sloan P-P.; Hansen, C. "Parallel Lumigraph Reconstruction", Parallel Visualization and Graphics Symposium 1999, October 1999, pp. 7-14, San Francisco

  66. Smith, G.D.; Bharadwaj, R.; Bedrov, D.; Ayyagari, C. "Quantum-Chemistry-Based Force Field for Simulations of Dimethylnitramine" The Journal of Physical Chemistry B 103 (1999) 705-713

  67. Smith, G.D.; Bharadwaj, R. "Quantum Chemistry Based Force Field for Simulations of HMX" The Journal of Physical Chemistry B 103 (1999) 3570-3575

  68. Smith, G.D.; Borodin, O.; Bedrov, D.; Paul, W.; Qiu X.H.; Ediger, M.D."13C NMR Spin-lattice Relaxation and Conformational Dynamics in a 1,4-Polybutadiene Melt", Macromolecules 34, 5192-5199 (2001)

  69. Smith, G.D.; Paul, W.; Monkenbusch M.; Richter, D. "On the Non-Gaussianity of Chain Motion in Unentangled Polymer Melts", J. Chem. Phys. 114, 4285-4288 (2001)

  70. Smith, G.D., Paul, W., Monkenbusch M.; Richter, D. "A Comparison of Neutron Scattering Studies and Computer Simulations of Polymer Melts", Chem. Phys. 261, 61 (2000)

  71. Smith, G.D.; Paul, W.; Monkenbusch, M.; Willner, L.; Richter, D.; Qui, X.H.; Ediger, M.D. "Molecular Dynamics of a 1,4-Polybutadiene Melt. Comparison of Experiment and Simulation" Macromolecules 32 (1999) 8857-8865

  72. Smith, P. J. "Using Simulation Science for Practical Combustion Applications", publication of the University of Utah College of Engineering, July 2000

  73. Smith, P. J. "Bridging Space and Time Scales in Reacting CFD Simulations", Eighth New Industrial Chemistry and Engineering Conference, Council for Chemical Research, Marco Island, FL, June 2000

  74. Smith, P. J. "CFD Applications in the Chemical Process Industries", AspenWorld 2000, Orlando, FL, February 2000

  75. Smith, P. J.; Correa, C.; Smith, D. "Using CFD-Based Combustion Simulations in Optimization of Process Heaters", American Flame Research Committee International Symposium, Newport Beach, CA, September 2000

  76. Smith, P. J.; Spinti, J. P. "Exploiting Large Eddy Simulation to Understand Mixing in Reacting Flows". Accepted for presentation at the AIChE 2000 Annual Meeting, Los Angeles, CA, Nov 12-17, 2000

  77. 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 Fuels, 2001, 15, 961-971

  78. 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 (1998), pp. 275--297

  79. Sutton P.; Hansen, C. "Accelerated Isosurface Extraction in Time-varying Fields", IEEE Transactions on Visualization and Computer Graphics, Vol. 6 (2), 2000, pp 98-107

  80. Sutton P.; Hansen, C. "Isosurface Extraction in Time-varying Fields Using a Temporal Branch-on-Need Tree (T-BON)", IEEE Visualization 1999, October 1999, pp. 147-154, San Francisco

  81. Sutton, P.M.; Hansen, C.D.; Shen, H-W.; Schikore, D. "A Case Study of Isosurface Extraction Algorithm Performance",VisSym '00, Joint EUROGRAPHICS - IEEE TCCG Symposium on Visualization, May 2000, pp. 259-268, Amsterdam

  82. Tan, H.; Nairn, J.A. "A Hierarchical, Adaptive, Material Point Method for Dynamic Energy Release Rate Calculations," Comput. Methods Appl. Mech. Engrg, (accepted)

  83. Tocci, M.D. "Sensitivity analysis using inexact Newton methods," Applied Numerical Mathematics (accepted)

  84. Tocci, M.D. "Sensitivity analysis using inexact Newton methods," Copper Mountain Conference on Iterative Methods. Copper Mountain, CO, April 2000

  85. Tocci, M.D.; Kelley, C.T.; Cass, T.M.; Kees, C.E. "Inexact Newton methods and the method of lines for solving Richards' equation in two space dimensions," Copper Mountain Conference on Iterative Methods. Copper Mountain, CO, March 1998

  86. Tocci, M.D.; Kelley, C.T.; Cass, T.M.; Kees, C.E. "Inexact Newton methods and the method of lines for solving Richards' equation in two space dimensions," Computational Geosciences, 2 (1998) 291-309

  87. Truong, T.N. "Reaction Class Transition State Theory: Hydrogen Abstraction Reactions by Hydrogen Atoms as Test Cases", Journal of Chemical Physics, 113 (2000) 4957

  88. Truong, T.N.; Duncan, W.T.; Tirtowidjojo, M. "A Reaction Class Approach for Modeling Gas Phase Reaction Rates", Physical Chemistry Chemical Physics, 1 (1999) 1061

  89. 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 (2000) 24

  90. Truong, T.N.; Truong, T.-T.T. "A Reaction Class Approach with the Integrated Molecular Orbital + Molecular Orbital (IMOMO) Methodology", Chemical Physics Letters, 314 (1999) 529

  91. Tuminaro, R.S.; Walker, H.F.; Shadid, J.N. "On Backtracking failure in Newton-GMRES methods, " Worcester Polytechnic Institute Technical Report MS-03-98-07

  92. Udeshi T.; Hansen, C. "Parallel Multipipe Rendering for Very Large Isosurface Visualization", VisSym '99, Joint EUROGRAPHICS - IEEE TCCG Symposium on Visualization, pp. 99-108, May 26-28, 1999, in Vienna, Austria

  93. Udeshi T.; Hansen, C. "Towards interactive photorealistic rendering of indoor scenes: A hybrid approach", Rendering Techniques '99, Proceedings of the EUROGRAPHICS Rendering Workshop, pp. 63-76, June, 1999, in Granada, Spain

  94. Udeshi, T.; Parker, S.; Hansen, C.; Shirley, P. "Parallel Methods for Isosurface Visualization", Ninth SIAM Conference on Parallel Processing for Scientific Computing, March 1999, CDROM

  95. Violi,A.; Chen, X.; Lindstrom,G.; Eddings, E.; Sarofim,A.Fl "Validation Web Site: a Combustion Collaboratory over the Internet",International Conference on Computational Science(ICCS 2001), San Francisco, May 28-30, 2001,Springer Lecture Notes in Computer Science 2074, Part II, pp.\ 485-493, V.N. Alexandrov et al. eds

  96. Violi A., DAnna A., Truong T., DAlessio A., Sarofim A. F., "The formation of particulate matter in combustion conditions: a molecular approach", Proceeding of the AIChE 2000 Annual Meeting, Los Angeles, California, November 12-17, 2000

  97. Violi, A.; Truong, T. N.; Sarofim, A. F. "Quantum Mechanical Study of Molecular Weight Growth Process", Combustion and Flame 126, (2001) p. 1506-1515

  98. Vyazovkin, S.; Wight, C.A. "Isothermal and non-isothermal kinetics of thermally stimulated reactions of solids" International Reviews in Physical Chemistry 17 (1998) 407-433

  99. Vyazovkin, S.; Wight, C.A. "Kinetics of Thermal Decomposition of Cubic Ammonium Perchlorate" Chem. Mater. 11 (1999) 3386-3393

  100. Vyazovkin, S.; Wight, C.A. "Model-free and model-fitting approaches to kinetic analysis of isothermal and nonisothermal data" thermochimica acta 340-341 (1999) 53-68

  101. Walker, H.F. "An Adaptation of Krylov subspace methods to path following problems" SIAM J Sci. Comput. Vol 21, No.3, (1999) 1191-1198

  102. Weiler, M.; Westermann, R.; Hansen, C.; Zimmerman, K.; Ertl, T. "Level-Of-Detail Volume Rendering via 3D Textures", Volume Visualization Symposium 2000, October 2000, pp. 7-13

  103. Zhang, H.; Fletcher, T. H.; Solum, M. S.; R. J. Pugmire, "Changes is the Chemical Structure During the Transition from Tar to Soot", Proceedings of the 11th International Conference on Coal Science, Sept. 30-Oct. 5, 2001, San Francisco, CA

  104. Zhang, S. Truong, T.N. "Thermal Rate Constants of the NO2 fission reaction of Gas Phase _-HMX: A Direct Ab Initio Dynamics Study", Journal Physical Chemistry A, 104 (2000) 7304

  105. Zhang, S. Truong, T.N. "Direct ab initio Dynamics Studies of N + H2 --> NH + H Reaction", J. Chem. Phys., 113 (2000) 6149

  106. Zhang, S. and 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 (2001) 2427

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