Publications

Note: Where available, PDF versions of the publications are provided. The PDF versions are provided purely as a quicker way for you, the user, to obtain reprints that would otherwise be obtained by copying in a library or requesting on inter-library loan. Thus, it is assumed that you will be using the PDF versions according to the definition of "fair use" in section 107 of the copyright law for the purposes of scholarly research and/or teaching.

Publications in Refereed Journals

  1. Cummings, P. T., Perram, J. W. and Smith, E. R., "Percus-Yevick Theory of Correlation Functions and Nucleation Effects in the Sticky Hard Sphere Model," Molec. Phys. 31 (1976) 535-548. ISI Reference Information
  2. Cummings, P. T., "Exact Solution of the Mean Spherical Approximation for a Model Liquid Metal Potential. I. Method of Solution," J. Phys. F.: Metal Physics 9 (1979) 1477-1488. ISI Reference Information
  3. Cummings, P. T. and Smith, E. R., "Liquid-Gas Transition for Hard Spheres with Attractive Yukawa Tail Interactions," Chem. Phys. 42 (1979) 241-247. ISI Reference Information
  4. Cummings, P. T. and Smith, E. R., "On the Yukawa Closure of the Ornstein-Zernike Equation," Molec. Phys. 38 (1979) 997-1001. ISI Reference Information
  5. Cummings, P. T., Wright, C. C., Perram, J. W. and Smith, E. R., "Solution of the Ornstein-Zernike Equation for a Soft-Core Yukawa Fluid," J. Stat. Phys. 21 (1979) 659-667.
  6. Cummings, P. T., Wright, C. C. and Smith, E. R., "Use of the Yukawa Fluid as the Reference System in Perturbation Theory," Chem. Phys. Letts. 66 (1979) 278-282.
  7. Wright, C. C. and Cummings, P. T., "Solution of the Ornstein-Zernike Equation for a Soft-Core Yukawa Fluid. II. Numerical Results," J. Stat. Phys. 24 (1981) 389-401.
  8. Cummings, P. T. and Wright, C. C., "Solution of the Ornstein-Zernike Equation for a Soft-Core Yukawa Fluid. III. A Restricted Model for Electrolytes and Fused Salts," J. Stat. Phys. 24 (1981) 405-412.
  9. Cummings, P. T., Gray, C. G. and Sullivan, D. E., "Auxiliary Sites in the RISM Approximation for Molecular Fluids," J. Phys. A.: Math. Gen. 14 (1981) 1483-1512.
  10. Cummings, P. T. and Stell, G., "Mean Spherical Approximation for a Model Liquid Metal Potential,", Molec. Phys. 43 (1981) 1267-1291.
  11. Cummings, P. T., Morriss, G. P. and Wright, C. C., "Analytic Solution of the RISM Equation for Symmetric Diatomics with Yukawa Closure," Molec. Phys. 43 (1981) 1299-1309.
  12. Cummings, P. T. and Stell, G., "Exact Asymptotic Form of the Site-Site Direct Correlation Function for Rigid Polar Molecules," Molec. Phys. 44 (1981) 529-531.
  13. Cummings, P. T., Morriss, G. P. and Stell, G., "Solution of the Site-Site Ornstein-Zernike Equation for Nonideal Dipolar Spheres," J. Phys. Chem. 86 (1982) 1696-1700.
  14. Cummings, P. T., Nezbeda, I., Smith, W. R. and Morriss, G. P., "Monte Carlo Simulation Results for the Full Pair Correlation Function of the Hard Dumbell Fluid," Molec. Phys. 43 (1981) 1471-1475.
  15. Wright, C. C. and Cummings, P. T., "A New Perturbation Theory for Potentials with a Soft Core. Application to Liquid Sodium," Chem. Phys. Letts. 83 (1981) 120-124.
  16. Ziff, R. M., Stell, G. and Cummings, P. T., "On the Solution of the Boltzmann Equation for Maxwellian Molecules," Physica 111A (1982) 288-300.
  17. Cummings, P. T. and Egelstaff, P. A., "Influence of the Friedel Oscillations on the Structure of Liquid Rubidium," J. Phys. F.: Metal Physics 12 (1982) 233-244.
  18. Morriss, G. P. and Cummings, P. T., "The Dielectric Constant of Polar Hard Dumbells. A Point Charge Model for Chloromethane," Molec. Phys. 45 (1982) 1099-1112.
  19. Cummings, P. T. and Stell, G., "Interaction Site Models for Molecular Fluids," Molec. Phys. 46 (1982) 383-426.
  20. Cummings, P. T., Ram, J., Barker, R., Gray, C. G. and Wertheim, M. S., "Evaluation of the SSC, PY and SSCF Approximations for Short Ranged Anisotropic Potentials," Molec. Phys. 48 (1983) 1177-1207.
  21. Ram, J., Barker, R., Cummings, P. T. and Egelstaff, P. A., "A Test of Computer Simulation on Low Density Gases," Phys. Chem. Liquids 11 (1982) 315-325.
  22. Cummings, P. T. and Sullivan, D. E., "Exact Asymptotic Form of the Site-Site Direct Correlation Function for Linear Triatomic Molecules," Molec. Phys. 46 (1982) 665-670.
  23. Cummings, P. T. and Stell, G., "Critical Behavior of the Hard Core Yukawa Fluid in the Mean Spherical Approximation," J. Chem. Phys. 78 (1983) 1917-1923.
  24. Morriss, G. P. and Cummings, P. T., "Analytic Studies of the Hard Dumbell Fluid. I. A RISA-like Approximation," Molec. Phys. 49 (1983) 1103-1120.
  25. Cummings, P. T. and Stell, G., "Random Flights in Euclidean Space. I. General Analysis and Results for Random Flights with Prescribed Hit Expectance Density About the Origin," J. Stat. Phys. 33 (1983) 709-751.
  26. Cummings, P. T. and Stell, G., "Statistical Mechanical Models of Chemical Reactions. I. Analytic Solution of Models of A+B §AB in the Percus-Yevick Approximation," Molec. Phys. 51 (1984) 253-287.
  27. Cummings, P. T., Morriss, G. P. and Stell, G., "Analytic Studies of the Hard Dumbell Fluid. II. A Generalized Zero Pole Approximation," Molec. Phys. 51 (1984) 289-311.
  28. Cummings, P. T. and Perram, J. W., "Role of the Poles in Determining the Structure Factor of the Hard Sphere Fluid," J. Phys. A.: Math. Gen. 16 (1983) 4269-4273.
  29. Cummings, P. T., Ram, J., Gray, C. G. and Wertheim, M. S., "Evaluation of the CPY and PYX Approximations for Short Ranged Anisotropic Potentials," Molec. Phys. 50 (1983) 1133-1140.
  30. Cummings, P. T., "Analytic Solution of Integral Equations for Molecular Fluids," KINAM 6A (1984) 121-141.
  31. Cummings, P. T., "Analytic Studies of the Hard Dumbell Fluid. III. Zero Pole Approximation for the Hard Dumbell Yukawa Fluid," Molec. Phys. 53 (1984) 849-863.
  32. Cummings, P. T. and Stell, G., "Statistical Mechanical Models of Chemical Reactions. II. Analytic Solution of the Percus-Yevick Approximation for a Model of Homogeneous Association," Molec. Phys. 55 (1985) 33-48.
  33. Ziff, R. M., Cummings, P. T. and Stell, G., "Generation of Percolation Cluster Perimeters by a Random Walk," J. Phys. A.: Math. Gen. 17 (1984) 3009-3017.
  34. Lee, S. H., Rasaiah, J. C. and Cummings, P. T., "A Model for Association in Electrolytes. Analytic Solution of the Hypernetted-Chain/Mean Spherical Approximation," J. Chem. Phys. 83 (1985) 317-325.
  35. Cummings, P. T. and Monson, P. A., "Solution of the Ornstein-Zernike Equation in the Vicinity of the Critical Point of a Simple Fluid," J. Chem. Phys. 82 (1985) 4303-4311.
  36. Monson, P. A. and Cummings, P. T., "Solution of the Percus-Yevick Equation in the Coexistence Region of a Simple Fluid," Int. J. Thermophysics 6 (1985) 573-584.
  37. Cummings, P. T. and Blum, L., "Analytic Solution of the Molecular Ornstein-Zernike Equation for Non-Spherical Molecules. Spheres with Anisotropic Surface Adhesion," J. Chem. Phys. 84 (1986) 1833-1842.
  38. Gray, C. G., Sainger, Y. S., Joslin, C. G., Cummings, P. T. and Goldman, S., "Computer Simulation of Dipolar Fluids. Dependence of the Dielectric Constant on System Size: A Comparative Study of Ewald Sum and Reaction Field Approaches," J. Chem. Phys. 85 (1986) 1502-1504.
  39. Simmons, A. D. and Cummings, P. T., "Non-Equilibrium Molecular Dynamics Simulation of Dense Fluid Methane," Chem. Phys. Letts. 129 (1986) 92-98.
  40. Cummings, P. T. and Blum, L., "Dielectric Constant of Dipolar Hard Sphere Mixtures," J. Chem. Phys. 85 (1986) 6658-6667.
  41. Arlinghaus, R. T. and Cummings, P. T., "Role of the Pair Potential in Determining the Structure Factor of Liquid Rubidium," J. Phys. F.: Metal Physics 17 (1987) 797-807.
  42. Cummings, P. T. and Morriss, G. P., "Nonequilibrium Molecular Dynamics Calculation of the Shear Viscosity of Liquid Rubidium," J. Phys. F.: Metal Physics 17 (1987) 593-604.
  43. Perry, R. L., Massie, J. D. and Cummings, P. T., "An Analytic Model for Aqueous Electrolyte Solutions Based on Fluctuation Solution Theory," Fluid Phase Equilibria 39 (1987) 227-266.
  44. Cummings, P. T. and Stell, G., "Statistical Mechanical Models of Chemical Reactions. III. Solvent Effects," Molec. Phys. 60 (1987) 1315-1342.
  45. Lee, S. H., Cummings, P. T. and Stell, G., "Statistical Mechanical Models of Chemical Reactions. IV. Solvent Effects Near the Critical Point," Molec. Phys. 62 (1987) 65-90.
  46. Cummings, P. T. and Morriss, G. P., "Shear Viscosity of Liquid Rubidium at the Triple Point," J. Phys. F: Metal Physics 18 (1988) 1439-1447.
  47. Dolan, W. B., Cummings, P. T. and LeVan, M. D., "Process Optimization Via Simulated Annealing: Application to Network Design," A.I.Ch.E. Journal 35 (1989) 725-736.
  48. Strauch, H. J. and Cummings, P. T., "Computer Simulation of the Dielectric Properties of Liquid Water," Molecular Simulation 2 (1989) 89-104.
  49. Morrison, J. F., Baker, J. C., Meredith, H. C., Newman, K. E., Walter, T. D., Massie, J. D., Perry, R. L. and Cummings, P. T., "Experimental Measurement of Vapor-Liquid Equilibrium in Alcohol-Water-Salt Systems," J. Chem. Eng. Data 35 (1990) 395-404.
  50. Cui, S., Johnson, R. E. and Cummings, P. T., "Molecular Dynamics Description of Low Energy Cascades in Solids: Atomic Ejection from Solid Argon," Surface Science 207 (1988) 186-206.
  51. Cummings, P. T. and Varner, T. L., "Nonequilibrium Molecular Dynamics Calculation of the Shear Viscosity of Liquid Water," J. Chem. Phys. 89 (1988) 6391-6398.
  52. Cummings, P. T. and Monson, P. A., "A New Method for the Numerical Solution of Integral Equation Approximations," Int. J. Thermophysics 11 (1990) 97-107.
  53. Wang, B. Y. and Cummings, P. T., "Non-equilibrium Molecular Dynamics Calculation of the Shear Viscosity of Carbon Dioxide," Int. J. Thermophysics 10 (1989) 929-940.
  54. Cui, S., Johnson, R. E. and Cummings, P. T., "The Ejection of Atoms upon Self-trapping of an Atomic Exciton in Solid Argon," Phys. Rev. B. 39 (1989) 9580-9583.
  55. Wang, B. Y. and Cummings, P. T., "Non-Equilibrium Molecular Dynamics Calculation of the Transport Properties of Carbon Dioxide," Fluid Phase Equil. 53 (1989) 191-198.
  56. Cui, S. T., Cummings, P. T. and Johnson, R. E., "Classical Dynamics Description of Low Energy Cascades in Solids: Atomic Ejection from Amorphous Argon," Surface Science 222 (1989) 491-498.
  57. Rudisill, E. N. and Cummings, P. T., "Gibbs Ensemble Simulation of Phase Equilibrium in the Hard Core Two-Yukawa Fluid Model for the Lennard-Jones Fluid," Molec. Phys. 68 (1989) 629-635.
  58. Dolan, W. B., Cummings, P. T. and LeVan, M. D., "HENSSA: A Prototype CAD Package for Heat Exchanger Network Synthesis by Simulated Annealing," Trans. ASME Heat Transfer Division 108 (1989) 153-159.
  59. Blum, L., Cummings, P. T. and Bratko, D., "A General Solution of the Molecular Ornstein-Zernike Equation for Spheres with Anisotropic Surface Adhesion and Electric Multipoles," J. Chem. Phys. 92 (1990) 3741-3747.
  60. Dolan, W. B., Cummings, P. T. and LeVan, M. D., "Algorithmic Efficiency of Simulated Annealing for Heat Exchanger Network Design," Comp. Chem. Eng. 14 (1990) 1039-1050.
  61. Das, H., Cummings, P. T. and LeVan, M. D., "Scheduling of Serial Multiproduct Batch Processes via Simulated Annealing," Comp. Chem. Eng. 14 (1990) 1351-1362.
  62. Rudisill, J. W. and Cummings, P. T., "The Contribution of Internal Degrees of Freedom to the Non-Newtonian Rheology of Model Polymer Fluids," Rheologica Acta 30 (1991) 33-43.
  63. Cummings, P. T., Wang, B. Y., Evans, D. J. and Fraser, K. J., "Non-Equilibrium Molecular Dynamics Calculation of Self Diffusion in a non-Newtonian Fluid Subject to a Couette Strain Field," J. Chem. Phys. 94 (1991) 2149-2158.
  64. Evans, D. J. and Cummings, P. T., "Non-Equilibrium Molecular Dynamics Algorithm for the Calculation of Thermal Diffusion in Simple Fluid Mixtures," Molec. Phys. 72 (1991) 893-898.
  65. de Pablo, J. J., Prausnitz, J. M., Strauch, H. J. and Cummings, P. T., "Molecular Simulation of Water Along the Liquid-Vapor Coexistence Curve from 25oC to the Critical Point," J. Chem. Phys. 93 (1991) 7355-7359.
  66. Banerjee, S., Johnson, R. E., Cui, S. and Cummings, P. T., "Molecular Dynamics Simulation of Prompt Sputtering of a Molecular Solid at High Excitation Densities," Phys. Rev. B. 43 (1991) 12707-12714.
  67. Cummings, P. T., Cochran, H. D., Simonson, J. M., Mesmer, R. E. and Karaborni, S., "Simulation of Supercritical Water and of Supercritical Aqueous Solutions," J. Chem. Phys. 94 (1991) 5606-5621.
  68. Tandon, M., Cummings, P. T. and LeVan, P. T., "Flowshop Sequencing with Non-Permutation Schedules," Comp. Chem. Eng. 15 (1991) 601-607.
  69. Ford, R. M. and Cummings, P. T., "On the Relationships Between Cell Balance Equations for Chemotactic Cell Populations," SIAM J. Applied Math. 52 (1992) 1426-1441. Correction to figure published in SIAM J. Applied Math. 53 (1993) 1505.
  70. Cochran, H. D., Cummings, P. T. and Karaborni, S., "Solvation in Supercritical Water," Fluid Phase Equil., 71 (1992) 1-16.
  71. Rudisill, J. W. and Cummings, P. T., "Brownian Dynamics Simulation of Model Polymer Fluids on Shear Flow. I. Dumbbell models," J. Non-Newtonian Fluid Mechanics, 41 (1992) 275-288.
  72. Cummings, P. T. and Evans, D. J., "Molecular Approaches to Transport Properties and Non-Newtonian Rheology," Ind. Eng. Chem. Research, 31 (1992) 1237-1252.
  73. Wang, B. Y. and Cummings, P. T. and Evans, D. J., "Non-Equilibrium Molecular Dynamics Study of Molecular Contributions to the Thermal Conductivity of Carbon Dioxide," Molec. Phys.. 75 (1992) 1345-1356.
  74. Rudisill, J. W. and Cummings, P. T., "Non-Equilibrium Molecular Dynamics Approach to the Rheology of Model Polymer Fluids," Fluid Phase Equil. 88 (1993) 99-113.
  75. Sarman, S., Evans, D. J. and Cummings, P. T., "Comment on: Nonequilibrium molecular dynamics calculation of self-diffusion in a non-Newtonian fluid subject to a Couette strain field," J Chem. Phys., 95 (1991) 8675-8676.
  76. Strauch, H. and Cummings, P. T., "Comment on: Molecular Simulation of Water Along the Liquid-Vapor Coexistence Curve from 25oC to the Critical Point," J. Chem. Phys. 96 (1992) 864-865.
  77. Rudisill, J. W., Fetsko, S.W. and Cummings, P. T., "Brownian Dynamics Simulation of Chain Models for Polymer Fluids on Shear Flow," Computational Polymer Science, 3 (1993) 23-31.
  78. Strauch, H. and Cummings, P. T., "Gibbs Ensemble Simulation of Mixed Solvent Electrolyte Solutions," Fluid Phase Equil., 86 (1993) 147-172.
  79. Frymier, P. D., Ford, R. M. and Cummings, P. T., "Cellular Dynamics Simulation of Bacterial Chemotaxis," Chem. Eng. Sci., 48 (1993) 687-699.
  80. Wang, B. Y. and Cummings, P. T., "Non-equilibrium Molecular Dynamics Simulation of the Shear Viscosity of CO2/C2H6 Mixtures," Molec. Simul.. 10 (1993) 1-11.
  81. Chialvo, A. A., Cummings, P. T. and Evans, D. J., "On the Equivalence Between McQuarrie and Helfand Equations for the Determination of Shear Viscosity from Equilibrium Molecular Dynamics," Phys. Rev. E, 47 (1993) 1702-1711.
  82. Chialvo, A. A. and Cummings, P. T., "Unified Expression for the Thermal Conductivity in the Canonical Ensemble," Molec. Phys., 78 (1993) 791-797.
  83. Strauch, H. J. and Cummings, P. T., "Computer Simulation of Vapor-Liquid Equilibrium in Mixed Solvent Electrolyte Solutions," Fluid Phase Equil., 83 (1993) 213-222.
  84. Tandon, M., Cummings, P. T. and LeVan, M. D., "Scheduling of Multiple Products on Parallel Units with Tardiness Penalties Using Simulated Annealing," Comp. Chem. Engrg., 19 (1995) 1069-1076.
  85. Cummings, P. T., Ford, R. M. and O’Connell, J. P., "Chemical Engineering at the University of Virginia: Fulfilling Thomas Jefferson’s Vision," Chemical Engineering Education, 26 (3), 114-118.
  86. Lee, S. H. and Cummings, P. T., "Shear Viscosity of Model Mixtures by Non-Equilibrium Molecular Dynamics. I. Argon-Krypton Mixtures." J. Chem. Phys. 99 (1993) 3919-3925.
  87. Frymier, P. D., Ford, R. M. and Cummings, P. T., "Analysis of Bacterial Migration. I. Numerical Solution of New Balance Equations," A.I.Ch.E. Journal , 40 (1994) 704-715.
  88. Chialvo, A. A. and Cummings, P. T., "Solute-Induced Effects on the Structure and the Thermodynamic Properties of Infinitely Dilute Mixtures," A.I.Ch.E. Journal, 40 (1994) 1558-1573.
  89. Lee, S. H. and Cummings, P. T., "Effect of Three Body Forces on the Shear Viscosity of Liquid Argon," J. Chem. Phys. , 101 (1994) 6206-6209.
  90. Cummings, P. T., Chialvo, A. A. and Cochran, H.D., "Molecular Simulation Study of Solvation Structure in Supercritical Aqueous Solutions," Chem. Eng. Science, 49 (1994) 2735-2748.
  91. Slusher, J. T., Decker, K. J., Liu, H., Vega, C., Cummings, P. T. and O’Connell, J. P., "Vapor-Liquid Equilibria and Salt Apparent Molar Volumes of the Water/2-Propanol/Tetrabutylammonium Bromide System," J. Chem. Eng. Data, 39 506-509 (1994).
  92. Chialvo, A. A. and Cummings, P. T., "Structure of Mixed Solvent Electrolyte Solutions via Gibbs Ensemble Monte Carlo Simulation," Molec. Simulation, 11 (1993) 163-175.
  93. Chialvo, A. A., Kalyuzhnyi, Yu. V., and Cummings, P. T., "Solvation Thermodynamics of Gas Solubility at Near Critical Conditions," A.I.Ch.E. Journal 42 (1996) 571-584.
  94. Chialvo, A. A. and Cummings, P. T., "Comment on: Near Critical Behavior of Dilute Mixtures," Molec. Physics, 84 (1994) 41-48.
  95. Chialvo, A. A. and Cummings, P. T., "Hydrogen Bonding in Supercritical Water," J. Chem. Phys, 101 (1994) 4466-4469.
  96. Fetsko, S. W. and Cummings, P. T., "Brownian Dynamics Simulation of Chain Models for Dilute Polymer Solutions in Elongational Flow," J. Rheology 39 (1995) 285-299.
  97. Chialvo, A. A., Cummings, P. T. and Cochran, H. D., "Solvation Structure, Hydrogen Bonding, and Ion-Pairing in Dilute Supercritical Aqueous NaCl Mixtures," Int. J. Thermophysics 17 (1996) 147-156.
  98. Sarman, S., Cummings, P. T. and Evans, D. J., "Nonequilibrium Molecular Dynamics of Liquid Crystals," Int. J. Thermophysics 15 (1994) 1125-1134.
  99. Fetsko, S. W. and Cummings, P. T., "Simulation of Bead and Spring Chain Models for Semidilute Polymer Solutions in Shear Flow," Int. J. Thermophysics 15 (1994) 1085-1091.
  100. Duffy, K. J., Cummings, P. T. and Ford, R. M., "Random Walk Calculations for Bacterial Migration in Porous Media," Biophysical Journal 68 (1995) 800-806.
  101. Baranyai, A. and Cummings, P. T. , "Fluctuations Close to Equilibrium," Phys. Rev. E., 52 (1995) 2198-2203.
  102. Baranyai, A. and Cummings, P. T. , "Nonequilibrium molecular dynamics study of shear and shear-free flows in simple fluids," J. Chem. Phys., 103 (1995) 10217-10225.
  103. Slusher, J. T., Cummings, P. T., Hu, Y., Vega, C., and O’Connell, J. P., "Vapor-Liquid Equilibria and Density Measurements of Alkylammonium Bromide+Propanol+Water Systems," J. Chem. Eng. Data, 40 (1995) 792-798.
  104. Frymier, P. D., Ford, R. M., H. C. Berg and Cummings, P. T., "Three-dimensional tracking of motile bacteria near a solid planar surface," Proc. Nat. Acad. Sci. (USA), 92 (1995) 6195-6199.
  105. Kalyuzhnyi, Yu. V. and Cummings, P. T., "Solution of the polymer Percus-Yevick approximation for the multicomponent totally flexible sticky two-point model," J. Chem. Phys, 103 (1995) 3265-3267.
  106. Chialvo, A. A. and Cummings, P. T., "Microstructure of ambient and supercritical water. A direct comparison between simulation and neutron scattering," J. Phys. Chem., 100 (1996) 1317-1322 (invited submission).
  107. Baranyai, A. and Cummings, P. T. , "Self-diffusion in strongly driven flows: a nonequilibrium molecular dynamics study," Molec. Phys., 86 (1995) 1307-1314.
  108. Cui, S., Cummings, P. T. and Cochran, H. D., "Multiple Time Step Nonequilibrium Molecular Dynamics Simulation of the Rheological Properties of Liquid n-Decane," J. Chem. Phys, 104 255-262 (1996).
  109. Chialvo, A. A., Cummings, P. T., Cochran, H. D., Simonson, J. M. and Mesmer, R. E., "Na+-Cl- Ion Pair Association in Supercritical Water," J. Chem. Phys. 103 (1995) 9379-9387.
  110. Kalyuzhnyi, Yu. V. and Cummings, P. T., "On the relation between the Wertheim's two-density integral equation theory for associating fluids and Chandler-Silbey-Ladanyi integral equation theory for site-site molecular fluids," J. Chem. Phys, 104 (1996) 3325-3328.
  111. Kalyuzhnyi, Yu. V. and Cummings, P. T., "Phase diagram for the dimerizing hard-core Yukawa fluid," Molec. Phys. 87 (1996) 249-255.
  112. Baranyai, A. and Cummings, P. T. , "On the molecular dynamics algorithm for Gibbs ensemble simulation," Molec. Simulation. 17 (1996) 21-25.
  113. Kalyuzhnyi, Yu. V. and Cummings, P. T., "Phase diagram for the Lennard-Jones fluid modeled by the hard-core Yukawa fluid," Molec. Phys. 87 (1996) 1459-1462.
  114. Lee, S. H. and Cummings, P. T., "The Rheology of n-Butane and i-Butane by Non-Equilibrium Molecular Dynamics," Molecular Simulation 16 (1996) 229-247.
  115. Cummings, P. T., "Molecular Dynamics Simulation of Realistic Systems," Fluid Phase Equilibria 116 (1996) 237-248.
  116. Baranyai, A. and Cummings, P. T., "Extremum behavior of fluctuation amplitudes close to equilibrium," J. Phys. Chem. 100 (1996) 9149-9151.
  117. Lee, S. H. and Cummings, P. T., "Shear Viscosity of Model Mixtures by Non-Equilibrium Molecular Dynamics. II. Effect of Dipolar Interactions," J. Chem. Phys, 105 (1996) 2044-2055.
  118. Kalyuzhnyi, Yu. V. and Cummings, P. T., "Solution of the Chandler-Silbey-Ladanyi equation for the multicomponent hard-sphere site-site molecular fluid Percus-Yevick approximation," J. Chem. Phys, 105 (1996) 2011-2019.
  119. Baranyai, A. and Cummings, P. T., "Towards the atomistic simulation of phase-coexistence in nonequilibrium systems," J. Chem. Phys., 105 (1996) 2378-2390.
  120. Cui, S., Gupta, S. A., Cummings, P. T. and Cochran, H. D., "Molecular dynamics simulations of the rheological properties of normal decane, hexadecane and tetracosane," J. Chem. Phys., 105 (1996) 1214-1220.
  121. Cui, S., Cummings, P. T. and Cochran, H. D., "The Calculation of the Viscosity from the Auto-Correlation Function Using Molecular and Atomic Stress Tensors," Molec. Phys. 88 (1996) 1653-1660.
  122. Bhupathiraju, R. K., Cummings, P. T. and Cochran, H. D., "An Efficient Parallel Algorithm for Nonequilibrium Molecular Dynamics Simulations of Very Large Systems in Planar Couette Flow," Molec. Phys. 88 (1996) 1661-1666.
  123. Cummings, P. T. and Chialvo, A. A., "Molecular Simulation of Supercritical Water and Aqueous Solutions," J. Phys.: Condensed Matter 8 (1996) 9279-9285.
  124. Slusher, J. T. and Cummings, P. T., "Non-iterative constraint dynamics using velocity-explicit Verlet methods," Molecular Simulation 18 (1996) 213-224.
  125. Chialvo, A. A. and Cummings, P. T., "Engineering a Simple Polarizable Model for the Molecular Simulation of Water Applicable Over Wide Ranges of State Conditions," J. Chem. Phys. 105 (1996) 8274-8281.
  126. Brosilow, B., Ford, R. M., Sarman, S. and Cummings, P. T., "Numerical Solution of Transport Equations for Bacterial Chemotaxis: Effect of Discretization of Directional Motion," SIAM J. Applied Math., 56 (1996) 1639-1663.
  127. Baranyai, A. and Cummings, P. T., "Directional dependence of the random kinetic energy in planar Couette flow," Molec. Phys., 90 (1997) 35-41.
  128. Slusher, J. T. and Cummings, P. T., "Molecular Simulation Study of Tetraalkylammonium Halides. I. Solvation Structure and Hydrogen-Bonding in Aqueous Solutions," J. Phys. Chem. B, 101 (1997) 3818-3826.
  129. Stevens, M. J., Mondello, M., Grest, G. S., Cui, S. T., Cochran, H. D. and Cummings, P. T., "Comparison of Shear Flow of Hexadecane in a Confined Geometry and in Bulk," J. Chem. Phys., 106 (1997) 7303-7314.
  130. Cui, S. T., Cochran, H. D., Cummings, P. T. and Kumar, S. K., "Structural and Mixing Properties of Polymer Blends from Molecular Dynamics Simulation," Macromolecules, 30, (1997) 3375-3382.
  131. Chialvo, A. A., Cummings, P. T., Simonson, J. M. and Mesmer, R. E., "Temperature and density effects on the high temperature ionic speciation in dilute Na+/Cl- aqueous solutions," J. Chem. Phys., 105 (1996) 9248-9257.
  132. Kofke, D. A. and Cummings, P. T., "Quantitative Comparison and Optimization of Methods for Evaluating the Chemical Potential by Molecular Simulation," Molec. Phys. 92 (1997) 973-996.
  133. Chialvo, A. A., Cummings, P. T., Simonson, J.M. and Mesmer, R.E., "Molecular Simulation Study of Ion Speciation in Supercritical Aqueous Solutions," J. Molec. Liquids 73/74 (1997) 361-372.
  134. Moore, J. D., Cui, S. T., Cummings, P. T. and Cochran, H. D., "Lubricant Characterization by Molecular Simulation," A.I.Ch.E. Journal 43 (1997) 3260-3263.
  135. Gupta, S. A., Cochran, H. D. and Cummings, P. T., "Shear Behavior of Squalane and Tetracosane under Extreme Confinement. I. Model, Simulation Method, and Interfacial Slip," J. Chem. Phys. 107 (1997) 10316-10326.
  136. Gupta, S. A., Cochran, H. D. and Cummings, P. T., "Shear Behavior of Squalane and Tetracosane under Extreme Confinement. II. Confined Film Structure," J. Chem. Phys. 107 (1997) 10327-10334.
  137. Gupta, S. A., Cochran, H. D. and Cummings, P. T., "Shear Behavior of Squalane and Tetracosane under Extreme Confinement. III. Effect of Confinement on Viscosity," J. Chem. Phys. 107 (1997) 10335-10343.
  138. Cui, S. T., Cummings, P. T. and Cochran, H. D., "The calculation of viscosity of liquid n-decane and n-hexadecane by the Green-Kubo method," Molec. Phys. 93 (1998) 117-121.
  139. I. Borzsak and P. T. Cummings, "Electrofreezing of water in molecular dynamics simulation accelerated by oscillatory shear," Phys. Rev. E., 56 (1997) 6279-6282.
  140. Cui, S. T., Cochran, H. D. and Cummings, P. T., "Configurational Bias Gibbs-Ensemble Monte Carlo Simulation of Vapor-Liquid Equilibria of Linear and Short-Branched Alkanes," Fluid Phase Equilibria, 141 (1997) 45-61.
  141. Chialvo, A. A., Kalyuzhnyi, Yu. V. and Cummings, P. T., "Molecular-based Interpretation of Solvation Effects on the Reaction Kinetics of Dilute Reactants in Supercritical Solvents", AIChE Journal, 44 (1998) 667-680.
  142. Cochran, H. D., Cummings, P. T., Cui, S. T., Gupta, S. A., Bhupathiraju, R. K. and LoCascio, P. F., "Classical Molecular Simulations of Complex, Industrially-Important Systems on the Intel Paragon," Computers and Mathematics with Applications, 35 (1998) 73-84.
  143. Duffy, K. J., Cummings, P. T. and Ford, R. M., "Residence Time Calculation for Chemotactic Bacteria within Porous Media," Biophysical Journal, 73 (1997) 2930-2936.
  144. Chialvo, A. A., Cummings, P. T., Simonson, J.M., Mesmer, R.E. . and Cochran, H. D., "The Importance of the Interplay Between Molecular Simulation and Neutron Scattering in Developing New Insights into the Structure of Water," I&EC Res. 37 (1998) 3021-3025 [invited contribution in honor of J. M. Prausnitz 70th birthday.]
  145. J. N. Herrera, L. Blum and P. T. Cummings, "Thermodynamic Properties of an Asymmetric Fluid Mixture with Adhesive-Hard-Sphere Yukawa Interaction in the Mean Spherical Approximation," Molec. Phys., 93 (1998) 73-78.
  146. Cummings, P. T., "Molecular Simulation of Complex Systems Using Massively Parallel Supercomputers," Fluid Phase. Equil., 144 (1998) 331-342.
  147. Cui, S. T., Cummings, P. T., Cochran, H. D., Moore, J. D. and Gupta, S. A., "Nonequilibrium Molecular Dynamics Simulation of Rheology of Linear and Branched Alkanes," Int. J. Thermophys. 19 (1998) 449-459.
  148. Cui, S. T., Siepmann, J. I., Cochran, H. D., and Cummings, P. T., "Intermolecular Potentials and Vapor-Liquid Phase Equilibria of Perfluorinated Alkanes," Fluid Phase. Equil., 146 (1998) 51-61.
  149. Chen, K. C., Ford, R. M., and Cummings, P. T., "Perturbation expansion of Alt's cell balance equations reduces to Segel's 1D equations for shallow chemoattractant gradients," SIAM J. Appl. Math., 59 (1999) 35-57
  150. Gupta, S. A., Cochran, H. D., and Cummings, P. T., "Nanorheology of Liquid Alkanes," Fluid Phase Equilibria, 150-151 (1998) 125-131.
  151. Chialvo, A. A. and Cummings, P. T., Simonson, J. M. and Mesmer, R. E., "Thermodynamics and Kinetics of Ion Speciation in Supercritical Aqueous Solutions. A Molecular Based Study," Fluid Phase Equilibria, 150-151 (1998) 107-115.
  152. Chialvo, A. A. and Cummings, P. T., "Simple Transferable Intermolecular Potential for the Molecular Simulation of Water Over Wide Ranges of State Conditions," Fluid Phase Equilibria, 150-151 (1998) 73-81.
  153. Kofke, D. A. and Cummings, P. T., "Precision and accuracy of staged free energy perturbation methods for computing the chemical potential by molecular simulation," Fluid Phase Equilibria, 150-151 (1998) 41-49.
  154. Borzsák, I. and Cummings, P. T., "Effect of oscillatory shear on the fluid-solid transition of supercooled water," Fluid Phase Equil., 150-151 (1998) 141-149.
  155. Sarman, S. S., Evans, D. J. and Cummings, P. T., "Recent developments in non-Newtonian molecular dynamics," Phys. Reports, 305 (1998) 1-92.
  156. Lee, S. H., Cummings, P. T., Simonson, J. M. and Mesmer, R. E., "Molecular Dynamics Simulation of the Limiting Conductance of NaCl in Supercritical Water," Chem. Phys. Letts., 293 (1998) 289-294.
  157. Chialvo, A. A., Cummings, P. T., Simonson, J. M. and Mesmer, R. E., "Solvation in High-Temperature Electrolyte Solutions. I. Hydration Shell Behavior from Molecular Simulation," J. Chem. Phys., 110 (1999) 1064-1074.
  158. Chialvo, A. A., Cummings, P. T., Simonson, J. M. and Mesmer, R. E., "Solvation in High-Temperature Electrolyte Solutions. II. Some Formal Results," J. Chem. Phys., 110 (1999) 1075-1086.
  159. Baranyai, A. and Cummings, P. T., "Steady state simulation of planar elongation flow by nonequilibrium molecular dynamics," J. Chem. Phys., 110 (1999) 42-45.
  160. Chen, K. C., Ford, R. M., and Cummings, P. T., "Mathematical models for motile bacterial transport in cylindrical tubes, ," J. Theor. Biol., 195 (1998) 481-504.
  161. Borzsák, I. and Cummings, P. T., "Molecular Dynamics Simulation of Ice XII," Chem. Phys. Letts, 300 (1999) 359-363.
  162. Chen, K. C., Ford, R. M., and Cummings, P. T., "The Global Turning Probability Density Function for Motile Bacteria and its Applications," J. Theor. Biol., 195 (1998) 139-155.
  163. Chen, K. C., Ford, R. M., and Cummings, P. T., "Spatial Effect of the Tumbling Frequencies for Motile Bacteria on Cell Balance Equations," Chem. Eng. Sci., 54 (1999) 593-617.
  164. Herrera, N., Cummings, P. T., and Ruíz-Estrada, H., "Static structure factor for simple liquid metals," Molec. Phys., 96 (1999) 835-847.
  165. Chialvo, A. A. and Cummings, P. T., "Molecular-based Modeling of Water and Aqueous Solutions at Supercritical Conditions," Adv. Chem. Phys., 109 (1999) 115-205. [INVITED REVIEW ARTICLE]
  166. Lee, S. H. and Cummings, P. T., "Molecular dynamics simulation of the rheology of n-decane and 4-propyl-heptane," Molec. Simulation, 21 (1998) 27-39.
  167. Cui, S. T., Cochran, H. D. and Cummings, P. T., "Vapor-Liquid Phase Coexistence of Alkane-CO2 and perfluoroalkane-CO2 Mixtures," J. Phys. Chem. B, 103 (1999) 4485-4491.
  168. Kalyuzhnyi, Y., Cui, S. T., Cummings, P. T. and Cochran, H. D., "Distribution functions of a simple fluid under shear. I. Low shear rates," Phys. Rev. E., 60 (1999), 1716-1723.
  169. Cui, S. T., Cummings, P. T. and Cochran, H. D., "Molecular dynamics simulation of the rheological properties of a model alkane fluid under confinement," J. Chem. Phys., 111 (1999) 1273-1280.
  170. Salaniwal, S., Cui, S. T., Cummings, P. T. and Cochran, H. D., "Self-assembly of reverse micelles in water/surfactant/carbon dioxide systems by molecular simulation," Langmuir, 15 (1999) 5188-5192.
  171. Driesner, T. and Cummings, P. T., "Molecular simulation of the temperature- and density-dependence of ionic hydration in aqueous SrCl2 solutions using rigid and flexible water models," J. Chem. Phys., 111 (1999) 5141-5149.
  172. Yezdimer, E. M. and Cummings, P. T., "Calculation of the vapor-liquid coexistence curve for a fluctuating point charge water model," Molec. Phys., 97, 993- (1999).
  173. Baranyai, A. and Cummings, P. T., "Towards a computational chemical potential for nonequilibrium steady state systems," Phys. Rev. E., 60 (1999), 5522-5527.
  174. Moore, J. D., Cui, S. T., Cummings, P. T. and Cochran, H. D., "The Transient Rheology of a Polyethylene Melt Under Shear," Phys. Rev. E. 60 (1999) 6956-6959.
  175. Lee, S. H. and Cummings, P. T., "Molecular Dynamics Simulation of Limiting Conductances for LiCl, NaBr, and CsBr in Supercritical Water," J. Chem. Phys. 112 (2000) 864–869.
  176. Chialvo, A. A., Kusalik, P. G., Cummings, P. T., Simonson, J. M. and Mesmer, R. E., "Molecular Approach to High-Temperature Solvation: Formal, Integral Equation, and Experimental Results," J. Phys.: Condens. Matter 12 (2000) 3585–3593.
  177. Baranyai, A. and Cummings, P. T., "Liquid-vapor coexistence by molecular dynamics simulation," J. Chem. Phys.  112 (2000) 3516–3522.
  178. Chialvo, A. A., Kusalik, P. G., Kalyuzhnyi, Yu V., and Cummings, P. T., "Applications of integral equation calculations to high-temperature solvation phenomena" J. Statistical Physics, 100, 167-199 (2000). [Invited paper in issue honoring George Stell.]
  179. Chialvo, A. A., Cummings, P. T., Simonson, J. M. and Mesmer, R. E., "Solvation in High-Temperature Electrolyte Solutions," J. Molec. Liquids, 87 (2000) 233-242.
  180. Moore, J. D., Cui, S. T., Cochran, H. D., and Cummings, P. T., "Rheology of Lubricant Basestocks: A Molecular Dynamics Study of C30 Isomers," J. Chem. Phys., 113 (2000) 8833-8840.
  181. Moore, J. D., Cui, S. T., Cochran, H. D., and Cummings, P. T., "Molecular Dynamics Study of a Short-Chain Polyethylene Melt. I. Steady-State Shear," J. Non-Newt. Fluid Mech., 93 (2000) 83-99.
  182. Moore, J. D., Cui, S. T., Cochran, H. D., and Cummings, P. T., "Molecular Dynamics Study of a Short-Chain Polyethylene Melt. II. Transient Response Upon Onset of Shear," J. Non-Newt. Fluid Mech., 93 (2000) 101-116.
  183. Chialvo, A. A., Yezdimer, E. M., Driesner, T., and Cummings, P. T., "The Structure of Water From 25o to 457 oC. Comparison Between Neutron Scattering and Molecular Simulation," Chemical Physics, 258 (2000) 109-120.
  184. Chialvo, A. A., Cummings and P. T., Simonson, J. M., "H3O+/Cl- ion-pair formation in high-temperature aqueous solutions," J. Chem. Phys. 113 (2000) 8093-8100.
  185. Salaniwal, S., Cui, S. T., Cummings, P. T. and Cochran, H. D., "Molecular Dynamics Simulation of Reverse Micelles in Supercritical Carbon Dioxide," I&EC Research 39 (2000) 4543-4554.
  186. McCabe, C., Bedrov, D., Smith, G.D. and Cummings, P. T., "Discriminating Between Correlations of Experimental Viscosity Data Using Molecular Simulation," Ind. Eng. Chem. Res. 40 (2001) 473-475.
  187. McCabe, C., Cui, S. T., Cummings, P. T., Gordon, P. A. and Saeger, R. B., "Examining the rheology of 9-octylheptadecane to Giga-Pascal pressures," J. Chem. Phys. 114 (2001) 1887-1891.
  188. Chialvo, A. A., Kusalik, P. G., Cummings and P. T., Simonson, J. M., "Solvation in high-temperature aqueous solutions. III. Integral equation calculations and interpretation of experimental data," J. Chem. Phys. 114 (2001) 3575-3585.
  189. Yezdimer, E. M., Chialvo, A. A. and Cummings, P. T., "Examination of Chain Length Effects on the Solubility of Alkanes in Near and Supercritical Aqueous Solutions," J. Phys. Chem. B. 105 (2001) 841-847.
  190. Predota, M., Cummings, P. T., and Chialvo, A. A., "New approximate method for efficient Monte Carlo simulations of polarizable models," Molec. Phys. 99 (2001) 349-354.
  191. Salaniwal, S., Cui, S. T., Cummings, P. T. and Cochran, H. D., "Molecular simulation of a dichain surfactant/water/carbon dioxide system. I. Structural properties of surfactant aggregates," Langmuir 17 (2001) 1773-1783.
  192. Salaniwal, S., Cui, S. T., Cummings, P. T. and Cochran, H. D., "Molecular Simulation of a Dichain Surfactant/Water/Carbon Dioxide System. 2. Self-Assembly and Aggregation Dynamics" Langmuir 17 (2001) 1784-1792.
  193. Cui, S. T., Cummings, P. T. and Cochran, H. D., "Effect of branches on the structure of narrowly confined alkane fluids: n-hexadecane and 2,6,11,15-tetramethylhexadecane," J. Chem. Phys., 114 (2001) 6464-6471.
  194. Cui, S. T., Cummings, P. T., Cochran, H. D., "Molecular Simulation of the Transition from Fluid-like to Solid-like Behavior in Complex Fluids Confined to Nanoscale Gaps," J. Chem. Phys., 114 (2001) 7189–7195.
  195. Chialvo, A. A., Simonson, J. M., Cummings, P. T., and Kusalik, P. G., "On the determination of orientational temperature from computer simulation," J. Chem. Phys., 114, (2001) 6514-6517.
  196. Kim, S. C. and Cummings, P. T., "Adsorption isotherm of a Lennard-Jones nitrogen in a carbon slit-like pore," Molec. Phys. 99 (2001) 1099-1105.
  197. Kalyuzhnyi, Yu. V. , and Cummings, P. T., "Multicomponent mixture of charged hard-sphere chain molecules in the polymer mean-spherical approximation," J. Chem.Phys. 115 (2001) 540-551.
  198. Yezdimer, E. M., Chialvo, A. A. and Cummings, P. T., "Chain Length Effects on Aqueous Alkane Solubility Near the Solvent’s Critical Point," Fluid Phase Equil. 183 (2001) 289-294.
  199. Predota, M., Cummings, P. T., and Chialvo, A. A., "On the determination of the phase envelope for polarizable models by Monte Carlo simulation," Fluid Phase Equil. 183 (2001) 295-300.
  200. McCabe, C., Cummings, P. T., and Cui, S. T., "Characterizing the viscosity-temperature dependence of lubricants by molecular simulation," Fluid Phase Equil. 183 (2001) 363-370.
  201. Cui, S., Cummings, P. T., and Cochran, H. D., "Structural transition and solid-like behavior of alkane films confined in nano-spacing," Fluid Phase Equil. 183 (2001) 381-387.
  202. Lee, S. H. and Cummings, P. T., “Shear Viscosity of Model Mixtures by Nonequilibrium Molecular Dynamics. III. Effect of Quadrupolar Interactions,” Molecular Simulation, 27 (2001) 115-137.
  203. Lee, S. H. and Cummings, P. T., “Shear Viscosity of Model Mixtures by Nonequilibrium Molecular Dynamics. IV. Effect of Molecular Shape,” Molecular Simulation, 27 (2001) 139-155.
  204. Kim, S. C. and Cummings, P. T., “Adsorption properties of a colloid-polymer mixture confined in a slit pore,” Phys. Rev. E, 64 (2001) 041507/1-041507/8.
  205. Li, H.-C., McCabe, C., Cui, S. T., Cummings, P. T., and Cochran, H. D., “Development of a Force Field for Molecular Simulation of the Phase Equilibria of Perfluoro-Methyl-Propyl Ether,” Molec. Phys., 100 (2002) 265-272.
  206. Lee, S. H. and Cummings, P. T., “Molecular dynamics simulation of limiting conductance for Na2+, Cl2-, Na0, and Cl0 in supercritical water,” Molecular Simulation, 27 (2001) 199-213.
  207. Chialvo, A. A., Houssa, M., and Cummings, P. T., “Molecular dynamics study of the structure and thermophysical properties of model sI clathrate hydrates,” J. Phys. Chem. B, 106 (2002) 442-451.
  208. Bair, S., McCabe, C. and Cummings, P. T., "Comparison of nonequilibrium molecular dynamics with experimental measurements in the nonlinear shear-thinning regime," Physical Review Letters 88 (2002) art. no.-058302
  209. McCabe, C., Manke, C. W., and Cummings, P. T., “Predicting the Newtonian viscosity of complex fluids from high strain rate molecular simulations,” J. Chem. Phys. 116 (2002) 3339-3342.
  210. Chialvo, A. A., Ho, P. C., Palmer, D. A., Gruszkiewicz, M. S., Cummings, P. T., and Simonson, J. M., “H3O+/Cl- Association in High-Temperature Aqueous Solutions over a Wide Range of State Conditions. A Direct Comparison between Simulation and Electrical Conductance Experiment,” J. Phys. Chem. B. 106 (2002) 2041-2046.
  211. McCabe, C., Kalyuzhnyi, Yu. V., and Cummings, P. T., “Thermodynamic properties of freely-jointed hard-sphere multi-Yukawa chain fluids: theory and simulation,” Fluid Phase Equilibria 194-197 (2002) 185-196.
  212. Furukawa, S., McCabe, C., Nitta, T., and Cummings, P. T., “Non-equilibrium molecular dynamics simulation study of the behavior of hydrocarbon-isomers in silicalite,” Fluid Phase Equilibria 194-197 (2002) 309-317.
  213. Rivera, J. L., Predota, M., Chialvo, A. A., and Cummings, P. T., “Vapor-liquid equilibrium simulations of the SCPDP model of water,” Chem. Phys. Letts. 357 (2002) 189-194.
  214. Kalyuzhnyi, Yu. V., McCabe, M., Cummings, P. T., and Stell, G., “Structural and thermodynamic properties of a multicomponent freely-jointed hard-sphere multi-Yukawa chain fluid,” Molec. Phys. 100 (2002) 2499-2517.
  215. Predota, M., Nezbeda, I., and Cummings, P. T., “Hydrophobic hydration at the level of primitive models. II. Large solutes and water restructuring,” Molec. Phys. 100 (2002) 2189-2200.
  216. Predota, M., Cummings, P. T., and Chialvo, A. A., “Pair approximation for polarization interactions and adiabatic nuclear and electronic sampling method for fluids with dipole polarizability,” Molec. Phys. 100 (2002) 2703-2717.
  217. Borzsák, I., Cummings, P. T., and Evans, D. J., “Shear viscosity of a simple fluid over a wide range of strain rates,” Molec. Phys. 100 (2002) 2735-2738.
  218. Yezdimer, E., Cummings, P. T. and Chialvo, A. A., “Determination of the Gibbs free energy of gas replacement in SI clathrate hydrates by molecular simulation,” J. Phys. Chem. B 106 (2002) 7982-7987.
  219. Kettler, M., Nezbeda, I., Chialvo, A. A., and Cummings, P. T., “Effect of the range of interactions on the properties of fluids. Phase equilibria in pure carbon dioxide, acetone, methanol, and water,” J. Phys. Chem. B. 106 (2002) 7537-7546
  220. Bair, S., McCabe, C., and P. T. Cummings, P. T., “Calculation of viscous EHL traction for squalane using molecular simulation and rheometry,” Tribology Letters, 13 (2002), 251-254
  221. Rivera, J. L., McCabe, C. and Cummings, P. T., “Layering behavior and axial phase equilibria of pure water and water + carbon dioxide inside single carbon nanotubes,” Nano Letters, 2 (2002) 1427-1431.
  222. Cui, S. T., McCabe, C., Cummings, P. T. and Cochran, H. D., “Molecular dynamics study of the nano-rheology of n-dodecane confined between planar surfaces” J. Chem Phys. 118 (2003) 8941-8944.
  223. Chialvo, A. A., Cummings, P. T., and Simonson, J. M., “H3O+/Cl- ion Pairing in Hydrothermal Solutions and Electrical Conductance. A Review,” J. Molec. Liquids 103-104 (2003) 235-248.
  224. Rivera, J. L., McCabe, C., and Cummings, P. T., “Molecular Simulations of Liquid-Liquid Interfacial Properties: Water / N-Alkane and Water + Methanol / N-Alkane Systems," Physical Review E 67 (2003) 011603/1-011603/10.
  225. Kalyuzhnyi, Yu. V., and Cummings, P. T., “Yukawa sticky m-point model of associating fluid,” J. Chem. Phys. 118 (2003) pp. 6437-6445.
  226. Pàmies, J. C., McCabe, C., Cummings, P. T., and Vega, L. F., “Coexistence Densities of Methane and Propane by Quench Molecular Dynamics and Gibbs Ensemble Monte Carlo Simulations,” Molecular Simulation 29 (2003) 463-470.
  227. Peltz, C., Baranyai, A., Chialvo, A. A., and Cummings, P. T., “Microstructure of water at the level of three-particle correlation functions as predicted by classical intermolecular potential models,” Molecular Simulation 29 (2003) 13-21.
  228. Rivera, J. L., McCabe, C., and Cummings, P. T., “Oscillatory behavior of double nanotubes under extension: A simple nanoscale damped spring,” Nano Letters, 3 (2003) 1001-1005.
  229. Li, H.-C., McCabe, C., Cui, S. T., Cummings, P. T., and Cochran, H. D., “On the development of a general force field for the molecular simulation of perfluoroethers,” Molecular Physics 101 (2003) 2157-2169.
  230. Striolo, A., Chialvo, A. A., Cummings, P. T., and Gubbins, K. E., “Water adsorption in carbon-slit nanopores,” Langmuir 19 (2003) 8583-8591.
  231. Krstíc, P. S., Dean, D. J., Zhang, X. G., Keffer, D., Leng, Y. S., Cummings, P. T. and Wells, J. C., "Computational chemistry for molecular electronics," Computational Materials Science, 28 (2003) 321-341.
  232. Leng, Y. S., Keffer, D. J. and Cummings, P. T., "Structure and dynamics of a benzenedithiol monolayer on a Au(111) surface," Journal of Physical Chemistry B, 107 (2003) 11940-11950.
  233. McCabe, C., Galindo, A. and Cummings, P. T., "Anomalies in the solubility of alkanes in near-critical water," Journal of Physical Chemistry B, 107 (2003) 12307-12314.
  234. Jin, M. H., Ford, R. M. and Cummings, P. T., "A numerical method for solving a scalar advection-dominated transport equation with concentration-dependent sources," Computers & Chemical Engineering, 27 (2003) 1405-1419.
  235. Chen, K. C., Ford, R. M., and Cummings, P. T., “Cell balance equation of chemotactic bacteria with a biphasic tumbling frequency,” J. Math. Biol., 47 (2003) 518-546.
  236. Zhang, Z., Fenter, P., Cheng, L., Sturchio, N.C., Bedzyk, M.J., Predota, M., Bandura, A., Kubicki, J.D., Lvov, S.N., Cummings, P.T., Chialvo, A.A., Ridley, M.K., Bénézeth, P., Anovitz, L.M., Palmer, D.A.,, Machesky, M.L. and Wesolowski, D.J., "Ion adsorption at the oxide-water interface: Linking molecular and macroscopic properties," Langmuir 20 (2004) 4954-4969.
  237. Predota, M., , M., Bandura, A. V., Cummings, P. T., Kubicki, J. D., Wesolowski, D. J., Chialvo, A. A., and Machesky, M. L., “Electric double layer at the rutile (110) surface. 1. Structure of surfaces and interfacial water from molecular dynamics using ab initio potentials,” J. Phys. Chem. B 108 (2004) 12049-12060.
  238. Predota, M., Cummings, Zhang, Z., Fenter, P., Wesolowski, D. J., “Electric double layer at the rutile (110) surface. 2. Adsorption of ions from molecular dynamics and X-ray experiments,” J. Phys. Chem. B 108 (2004) 12061-12072.
  239. Striolo, A., Gubbins, K. E., Chialvo, A. A. and Cummings, P. T., “Simulated Water Adsorption Isotherms in Carbon Nanopores,” Molecular Physics 102 (2004) 243-251.
  240. C. McCabe, O. Borodin, D. Bedrov, G. D. Smith, and P. T. Cummings, “A Molecular Dynamics Study Of The Rheology of Perfluoroalkanes: Comparing A Fully Atomistic and United Atom Model,” Industrial & Engineering Chemistry Research 42 (2003) 6956-6961.
  241. Kalyuzhnyi, Y. V., Kahl, G., and Cummings, P. T., “Phase coexistence in polydisperse charged hard-sphere fluids: Mean spherical approximation,” J. Chem. Phys. 120 (2004) 10133-10145.
  242. M.-J. Lee, C. McCabe, P. T. Cummings, “Square-Well Chain Molecules: A Semi-Empirical Equation of State and Monte Carlo Simulation Data,” Fluid Phase Equilibria 221 (2004) 63-72.
  243. Kalyuzhnyi, Y. V., McCabe, C., Whitebay, E., and Cummings, P. T., “Equation of state and liquid-vapor equilibria of one- and two-Yukawa hard-sphere chain fluids: Theory and simulation,” J. Chem. Phys. 121 (2004) 8128-8137.
  244. Paricaud, P., Varga, S., Cummings, P. T. and Jackson, G., “Effect of polymer chain-length polydispersity on the phase behavior of model athermal mixtures of colloids and flexible self-excluding polymers,” Chem. Phys. Letts. 398 (2004) 489-494.
  245. Rivera, J. L., McCabe, C., and Cummings, P. T., “The oscillatory damped behavior of incommensurate double-walled carbon nanotubes,” Nanotechnology 16 (2005) 186-198.
  246. Leng, Y. and Cummings, P. T., “Fluidity of hydration layers nanoconfined between mica surfaces,” Phys. Rev. Letts., 94 (2005) art. no. 026101.
  247. Striolo, A., Chialvo, A. A., Gubbins, K. E. and Cummings, P. T., “Water in carbon nanotubes: Adsorption isotherms and thermodynamic properties from molecular simulation”, Journal of Chemical Physics 122 (2005) Art. No. 234712.
  248. Paricaud, P., Predota, M., Chialvo, A. A. and Cummings, P. T., "From dimer to condensed phases at extreme conditions: Accurate predictions of the properties of water by a Gaussian charge polarizable model," Journal of Chemical Physics 122 (2005) Art. No. 244511.
  249. Leng, Y. S., Krstic, P. S., Wells, J. C., Cummings, P. T. and Dean, D. J., "Interaction between benzenedithiolate and gold: Classical force field for chemical bonding," sJournal of Chemical Physics 122 (2005) Art. No. 244721.
  250. Striolo, A., McCabe, C., and Cummings, P. T., “Thermodynamic and Transport Properties of Polyhedral Oligomeric Silsesquioxanes in Poly(Dymethyl Siloxane)”, Journal of Physical Chemistry B 109 (2005) 14300-14307.
  251. Naicker, P. K., Cummings, P. T., Zhang, H., and Banfield, J. F., "Characterization of Titanium Dioxide Nanoparticles Using Molecular Dynamics Simulations," Journal of Physical Chemistry B 109 (2005) 15243-15249.
  252. McCabe, C., Glotzer, S. C., Kieffer, J., Neurock, M. and Cummings, P.T., “Multiscale Simulation of the Synthesis, Assembly and Properties of Nanostructured Organic/Inorganic Hybrid Materials,” Journal of Theoretical and Computational Nanoscience 1 (2004) 265-279.
  253. Quaranta, V., Weaver, A. M., Cummings, P. T. Anderson, A. R. A., “Mathematical modeling of cancer: The future of prognosis and treatment,” Clinica Chimica Acta 357 (2005) 173-179.
  254. Kalyuzhnyi, Yu. V., Kahl, G., and Cummings, P. T., “Towards the phase diagram of a polydisperse mixture of charged hard spheres,” Europhysics Letters 72 (2005) 96-102.
  255. Kalyuzhnyi, Yu. V., Kahl, G., and Cummings, P. T., “Phase coexistence in a polydisperse charged hard-sphere fluid: Polymer mean spherical approximation,” Journal of Chemical Physics 123 (2005) Art. No. 124501.
  256. Delhommelle, J. and Cummings, P. T., "Simulation of friction in nanoconfined fluids for an arbitrarily low shear rate," Physical Review B 72 (2005) Art. No. 172201.
  257. Delhommelle, J., Cummings, P. T. and Petravic, J., "Conductivity of molten sodium chloride in an arbitrarily weak dc electric field," Journal of Chemical Physics 123 (2005) Art. No. 114505.
  258. Striolo, A., Gubbins, K. E., Chialvo, A. A. and Cummings, P. T., "The effect of pore connectivity on water adsorption isotherms in non-activated graphitic nanopores," Adsorption 11 (2005) 337-341.
  259. Striolo, A., McCabe, C. and Cummings, P. T., "Effective interactions between polyhedral oligomeric sislesquioxanes dissolved in normal hexadecane from molecular simulation," Macromolecules 38 (2005) 8950-8959.
  260. Striolo, A., Naicker, P. K., Chialvo, A. A., Cummings, P. T. and Gubbins, K. E., "Simulated water adsorption isotherms in hydrophilic and hydrophobic cylindrical nanopores," Adsorption 11 (2005) 397-401.
  261. Zhao, X. C., Striolo, A. and Cummings, P. T., "C60 binds to and deforms nucleotides," Biophysical Journal 89 (2005) 3856-3862.
  262. Striolo, A., Gubbins, K. E., Burchell, T. D., Simonson, J. M., Cole, D. R., Gruszkiewicz, M. S., Chialvo, A. A., and Cummings, P. T., “Effect of Temperature on the Adsorption of Water in Porous Carbons,” Langmuir 21 (2005) 9457.
  263. Koparde V. N. and Cummings P. T., “Study of Titanium Dioxide Nanoparticle Sintering via Molecular Dynamics Simulation”, Journal of Physical Chemistry B 109 (2005) 24280.
  264. Striolo, A., Chialvo, A. A., Gubbins, K. E., and Cummings, P. T., “Simulated Water Adsorption in Chemically Heterogeneous Carbon Nanotubes,” Journal of Chemical Physics 124 (2006), art. no. 074710.
  265. Ionescu, T. C., Qi, F., McCabe, C., Striolo, A., Kieffer J., and Cummings, P. T., “Evaluation of Force Fields for Molecular Simulation of Polyhedral Oligomeric Silsesquioxanes,” Journal of Physical Chemistry B 110 (2006) 2502-2510.
  266. Leng, Y. S., and Cummings, P. T., “Hydration structure of water confined between mica surfaces,” Journal of Chemical Physics 124 (2006) Art. No. 074711. Selected for publication in September 25, 2006 issue of Virtual Journal of Nanoscale Science & Technology. Erratum, ibid., 124 (2006): Art. No. 219907.
  267. Kalyuzhnyi, Y. V. and Cummings, P. T., “Solution of the mean spherical approximation for polydisperse multi-Yukawa hard-sphere fluid mixture using orthogonal polynomial expansions,” Journal of Chemical Physics 124 (2006) Art. No. 114509.
  268. Zhao, X. C., Leng, Y. S. and Cummings, P. T., “Self-assembly of 1,4-benzenedithiolate/ tetrahydrofuran on a gold surface: A Monte Carlo simulation study,” Langmuir 22 (2006) 4116-4124.
  269. Zhao, X. G. and Cummings, P. T., “Molecular dynamics study of carbon nanotube oscillators revisited,” Journal of Chemical Physics 124 (2006) Art. No. 134705. Selected for publication in the April 17, 2006 issue of Virtual Journal of Nanoscale Science & Technology.
  270. Leng, Y. S., and Cummings, P. T., “Shear dynamics of hydration layers,” Journal of Chemical Physics 125 (2006) Art. No. 104701.
  271. Striolo, A., McCabe, C., and Cummings, P. T., “Organic-Inorganic Telechelic Molecules: Solution Properties from Simulations” Journal of Chemical Physics 125 (2006) Art. No. 104904.
  272. Rivera, J. L., Starr, F. W., Paricaud, P., Cummings, P. T., “Polarizable contributions to the surface tension of liquid water,” Journal of Chemical Physics 125 (2006) Art. No. 094712.
  273. Dyer, P. J. and Cummings, P. T., “Hydrogen bonding and induced dipole moments in water: Predictions from the Gaussian charge polarizable model and Car-Parrinello molecular dynamics,” Journal of Chemical Physics 125 (2006) Art. No. 144519. Selected for publication in the October 30, 2006, Virtual Journal of Nanoscale Science & Technology. Selected for the October 15, 2006 issue of Virtual Journal of Biological Physics Research.
  274. Anderson, A. R. A., Weaver, A. M., Cummings, P. T., and Quaranta, V., “Tumor Evolution by Microenvironment Selection,” Cell 127 (2006) 905-915.
  275. Leng, Y. S., Dyer, P. J., Krstic, P. S., Harrison, R. J. and Cummings, P. T., "Calibration of chemical bonding between benzenedithiolate and gold: the effects of geometry and size of gold clusters," Molecular Physics 105 (2007) 293-300.
  276. Predota, M., Cummings, P. T. and Wesolowski, D. J., "Electric double layer at the rutile (110) surface. 3. Inhomogeneous viscosity and diffusivity measurement by computer simulations," J. Phys. Chem. C 111 (2007) 3071-3079.
  277. Vlcek, L., Zhang, Z., Machesky, M. L., Fenter, P., Rosenqvist, J., Wesolowski, D. J., Anovitz, L. M., Predota, M. and Cummings, P. T., "Electric double layer at metal oxide surfaces: Static properties of the cassiterite - Water interface," Langmuir 23 (2007) 4925-4937.
  278. Mamontov, E., Vlcek, L., Wesolowski, D. J., Cummings, P. T., Wang, W., Anovitz, L. M., Rosenqvist, J., Brown, C. M. and Sakai, V. G., "Dynamics and structure of hydration water on rutile and cassiterite nanopowders studied by quasielastic neutron scattering and molecular dynamics simulations," J. Phys. Chem. C 111 (2007) 4328-4341.
  279. Payne, C. M., Zhao, X. and Cummings, P. T., "Molecular simulations of DNA transport in solution," Molecular Simulation 33 (2007) 399-403.
  280. Kalyuzhnyi, Y. V., Vlachy, V. and Cummings, P. T., "Modeling solution of flexible polyelectrolyte in explicit solvent," Chem. Phys. Letts. 438 (2007) 238-243.
  281. Koparde, V. N. and Cummings, P. T., "Molecular dynamics study of water adsorption on TiO2 nanoparticles," J. Phys. Chem. C 111 (2007) 6920-6926.
  282. Pu, Q., Leng, Y. S., Tsetseris, L., Park, H. S., Pantelides, S. T. and Cummings, P. T., "Molecular dynamics simulations of stretched gold nanowires: The relative utility of different semiempirical potentials," J. Chem. Phys. 126 (2007) Art. No. 144707.
  283. Chan, E. R., Striolo, A., McCabe, C., Cummings, P. T., and Glotzer, S. C., “Coarse-grained force field for simulating polymer-tethered silsesquioxane self-assembly in solution,” J. Chem. Phys. 127 (2007) Art. No. 114102. Selected for publication in the October 1, 2007 issue of Virtual Journal of Nanoscale Science & Technology. Selected for publication in the October 1, 2007 issue of Virtual Journal of Biological Physics Research.
  284. Striolo, A., McCabe, C., Chan, E. R., Glotzer, S. C., and Cummings, P. T., “Aggregation of POSS Monomers in Liquid Hexane: A Molecular-Simulation Study,” J. Phys. Chem. B 111 (2007) 12248.
  285. Pu, Q., Leng, Y., Zhao, X.-C., Cummings, P. T., “Molecular simulations of stretching gold nanowires in solvents,” Nanotechnology 18 (2007) Art. No. 424007.
  286. Payne, C. M., Zhao, X.-C., Cummings, P. T., and Lee, J. W., “Single-strand DNA molecule translocation through nanoelectrode gaps,” Nanotechnology 18 (2007) Art. No. 424018.
  287. Tao, Z., Cummings, P. T., "Molecular dynamics simulation of inorganic ions in PEO aqueous solution," Molecular Simulation 33 (2007) 1255-1260.
  288. Kalyuzhnyi, Y.V., Protsykevytch, I.A., Cummings, P. T., "Thermodynamic properties and liquid-gas phase diagram of the dipolar hard-sphere fluid," EPL 80 (2007) 56002.
  289. Kalyuzhnyi, Y.V., Protsykevytch, I.A., Cummings, P. T., "Liquid-gas phase behavior of Stockmayer fluid with high dipolar moment," Condensed Matter Physics 10 (2007) 553-562.
  290. Zhao, X., Payne, C.M., Cummings, P.T., "Controlled Translocation of DNA Segments through Nanoelectrode Gaps from Molecular Dynamics," Journal of Physical Chemistry C Letters 112 (2008) 8-12.
  291. Vlcek, L., Cummings, P.T., "Adsorption of Water on Water TiO2 and SnO2 Surfaces: Molecular Dynamics Study," Collect. Czech. Chem. Commun. 73 (2008) 575-589.
  292. Payne, C.M., Zhao, X., Cummings, P.T., "Molecular Dynamics Simulation of ss-DNA Translocation between Copper Nanoelectrodes Incorporating Electrode Chage Dynamics," J. Phys. Chem. B 112 (2008) 1712-1717.

Monographs

  1. Cummings, P. T., and Westmoreland, P. R., editors, “First Topical Conference on Applying Molecular Simulations and Computational Chemistry,” American Institute of Chemical Engineers (reprint volume), New York, New York (1998)
  2. Cummings, P. T., Westmoreland, P. R., and Carnahan, B., editors, “First International Conference on Foundations of Molecular Modeling and Simulation,” AIChE Symposium Series, Volume 97, American Institute of Chemical Engineers, New York, New York (2000).
  3. Westmoreland, P. R., Kollman, P. A., Chaka, A. M., Cummings, P. T., Morokuma, K., Neurock, M., Stechel, E. B., and Vashishta, P., “Applying Molecular and Materials Modeling,” Kluwer Academic Publishers, Dordrecht (2002).

Refereed Conference Proceedings

  1. Dolan, W. B., Cummings, P. T. and LeVan, M. D., "Heat Exchanger Network Design by Simulated Annealing," published in Proceedings of the First Conference on Foundations of Computer-Aided Process Operations, Park City, Utah, July 5-10, 1987, edited by G. V. Reklaitis and H. D. Spriggs, CACHE Corporation (Elsevier, New York).
  2. Cummings, P. T., "Molecular Simulation of Vapor-Liquid Equilibrium in Mixed Solvent Electrolyte Solutions," published in Condensed Matter Theories, Volume 8, edited by L. Blum and F. B. Malik, 1993, (Plenum, New York).
  3. Cummings, P. T., "Molecular Simulation of Near Critical and Supercritical Fluids," published in Proceeding of the NATO Advanced Study Institute on Supercritical Fluids: Fundamentals for Application, Antalya, Turkey, July 18-31, 1993, edited by E. Kiran and J. M. H. Levelt Sengers, 1994 (Kleuwer).
  4. Cummings, P. T., "Introduction to Integral Equation Approximations with Application to Near Critical and Supercritical Fluids," E. Kiran and J. M. H. Levelt-Sengers, editors, Supercritical Fluids: Fundamentals and Applications. Proceedings of the NATO Advanced Study Institute, held in Kemer, Antalya, Turkey, July 18-31, 1993, Kluwer, Dordrecht, The Netherlands, Nato Science Series: E Volume 273 (1994).
  5. Chialvo, A. A. and Cummings, P. T., "Molecular Simulation and Modeling Of Supercritical Water and Aqueous Solutions," in E. Kiran, P. G. Debenedetti and C. J. Peters, editors, Supercritical Fluids: Fundamentals and Applications. Proceedings of the NATO Advanced Study Institute, held in Kemer, Antalya, Turkey, July 12-24, 1998, Kluwer, Dordrecht, The Netherlands, Nato Science Series: E Volume 366 (2000).
  6. McCabe, C., Cummings, P. T., Cui, S. T., Gordon, P. A., and Saeger, R. B., "Determining the Pressure-Viscosity Coefficient by Molecular Simulation," in Cummings, P. T., Westmoreland, P. R., and Carnahan, B. editors, First International Conference on Foundations of Molecular Modeling and Simulation, AIChE Symposium Series, Volume 97, American Institute of Chemical Engineers, New York, New York (2000).
  7. Chialvo, A. A., Simonson, J. M., Kusalik, P. G., and Cummings, P. T., "Positional and Orientational Configurational Temperatures from Computer Simulation," in Cummings, P. T., Westmoreland, P. R., and Carnahan, B. editors, First International Conference on Foundations of Molecular Modeling and Simulation, AIChE Symposium Series, Volume 97, American Institute of Chemical Engineers, New York, New York (2000).
  8. Cochran, H. D., Salaniwal, S., Cui, S. T., and Cummings, P. T., "Self-Assembly of Reverse Micelles by molecular dynamics simulation," in Cummings, P. T., Westmoreland, P. R., and Carnahan, B. editors, First International Conference on Foundations of Molecular Modeling and Simulation, AIChE Symposium Series, Volume 97, American Institute of Chemical Engineers, New York, New York (2000).
  9. Predota, M., Machesky, M. L., Wesolowski, D. J., and Cummings, P. T., “Hydrogen Bonding at the Rutile (110) Surface - Aqueous Interface,” Proceedings of the 3rd International Conference on Computational Modeling and Simulation of Materials, CIMTEC, Acireale, Italy, May 30 - June 4, 2004.
  10. A. Striolo, A.A. Chialvo, P.T. Cummings, K.E. Gubbins, “Adsorption and Diffusion of Water in Activated Carbon Nanopores”, Proceedings of the 3rd International Conference on Computational Modeling and Simulation of Materials, CIMTEC, Acireale, Italy, May 30 - June 4, 2004.

Refereed Book Chapters

  1. Chialvo, A. A. , Kalyuzhnyi, Yu. V. , and Cummings, P. T., "Molecular-Based Approach to Gas Solubility at Near Critical Conditions," in Innovations in Supercritical Fluids: Science and Technology, edited by K. W. Hutchenson N. Foster and N. Foster, ACS Symposium Series No. 608, American Chemical Society, Washington, D.C. (1995), pp. 34-46.
  2. Chialvo, A. A., Cummings, P. T., Cochran, H. D., Simonson, J. M. and Mesmer, R. E., "Solvation, Hydrogen Bonding, and Ion-Pairing in Supercritical Aqueous Solutions: Simulation and Experiments," in Innovations in Supercritical Fluids: Science and Technology, edited by K. W. Hutchenson N. Foster and N. Foster, ACS Symposium Series No. 608, American Chemical Society, Washington, D.C. (1995), pp. 65-76.
  3. Cummings, P. T., Cochran, H. D., and Chialvo, A. A., "Molecular Simulation of Supercritical Aqueous Solutions," in Physical Chemistry of Aqueous Systems. Meeting the Needs of Industry, edited by H. J. White Jr., J. V. Sengers, D. B. Neumann, and J. C. Bellows. Begell House. NY (1995), p.253-260.
  4. Ford, R. M. and Cummings, P. T., "Mathematical Models of Bacterial Chemotaxis," published in Mathematical Modeling in Microbial Ecology, edited by A. Koch, J. A. Robinson and G. A. Milken (Chapman and Hall, New York), pp. 228-269 (1998).
  5. Cummings, P. T. and Baranyai, A. "Classical Dynamics of Nonequilibrium Processes in Fluids," published in the Encyclopedia of Computational Chemistry, edited by P. von Rague Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman and H. F. Schaefer III, John Wiley & Sons (1998).
  6. Chialvo, A. A. and Cummings, P. T., "Supercritical Water and Aqueous Solutions: Molecular Simulation," published in the Encyclopedia of Computational Chemistry, edited by P. von Rague Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman and H. F. Schaefer III, John Wiley & Sons (1998).
  7. Kalyuzhnyi, Yu. V. and Cummings, P. T., "Equations of State From Analytically Solvable Integral Equation Approximations," Equations of State for Fluids and Fluid Mixtures, edited by J. V. Sengers, R. F. Kayser, C. J. Peters and H. J. White, Jr., Elsevier (2000).
  8. Chialvo, A. A., Kusalik, P. G., Cummings, P. T., Simonson, J. M. and Mesmer, R. E., "High-temperature solvation in aqueous electrolyte solutions. Formal, integral equation, and experimental results," in Steam, Water and Hydrothermal Systems: Physics and Chemistry Meeting the Needs of Industry, edited by P. R. Tremaine, P. G. Hill, D. E. Irish, P. V. Balakrishnan, NRC Research Press, Ottawa, Canada (2000).
  9. Chialvo, A. A., Cummings, P. T., Simonson, J. M. and Mesmer, R. E., "Ion Association in High-Temperature Aqueous HCl Solutions. A Molecular Simulation Study," in Steam, Water and Hydrothermal Systems: Physics and Chemistry Meeting the Needs of Industry, edited by P. R. Tremaine, P. G. Hill, D. E. Irish, P. V. Balakrishnan, NRC Research Press, Ottawa, Canada (2000).
  10. Cummings, P. T., "Molecular Simulation," 2001 yearbook of Science and Technology, McGraw-Hill, New York, 2000.
  11. Cummings, P. T. and McCabe, C., "Molecular Rheology," 2002 yearbook of Science and Technology, McGraw-Hill, New York, 2001.
  12. Cummings, P. T., “Molecular Modeling,” Chapter 2 of “Report on Forum 2000: Fluid Properties for New Technologies - Connecting Virtual Design with Physical Reality,” edited by J. C. Rainwater, D. G. Friend. H. J. M. Hanley, A. H. Harvey, C. D. Holcomb, A. Laesecke, J. W. Magee, and C. Muzny, National Institue of Standards and Technology Special Publication 975, Washington, DC, 2002. Also available on the web at http://Forum2000.Boulder.NIST.Gov/F2kSP.pdf.

Refereed Conference Proceedings on CD-ROM

  1. Cummings, P. T., Cochran, H. D., and Chialvo, A. A., "Molecular Simulation and Theory of Reactions in Supercritical Fluid Mixtures: Ionic Association in Supercritical Aqueous Solutions," 3rd Workshop on Modeling of Chemical Reaction Systems, Universität Heidelberg, Heidelberg, July 24-26, 1996.
  2. Bhupathiraju, R. K., Cui, S. T., Gupta, S. A., Cochran, H. D. and Cummings, P. T. Molecular Simulation of Rheological Properties using Massively Parallel Supercomputers," Supercomputing ’96, Pittsburgh, PA, November 17-22, 1996. Available on the web at http://www.supercomp.org/sc96/proceedings/SC96PROC/CUMMINGS/INDEX.HTM.
  3. Cummings, P. T., Cochran, H.D., dePablo, J. J., Evans, D. J., Kofke, D. A., Panagiotopoulos, A. Z. and Rowley, R. L., "A World Wide Web Based Textbook on Molecular Simulation," 1998 American Society of Engineering Education (ASEE) Annual Conference & Exposition, June 28-July 1, 1998. Available on the web at http://www.asee.org/conferences/search/00636.PDF.
  4. LoCascio, P., Yue, K. Cummings, P. T. and Dill, K. A., "The Large Scale Parallelization of a Conformational 3D Protein Structure Prediction Application," Supercomputing ’98, Orlando, FL, November 8-13, 1998. Available on the web at http://www.supercomp.org/sc98/TechPapers/sc98_FullAbstracts/LoCascio1021/index.htm.

Reviews/Reports

  1. Cummings, P. T. and Rudisill, J. W., "Review of ‘Statistical Mechanics of Chain Molecules’ by Paul J. Flory," Chemical Engineering Education, XXV (1), 1991.
  2. Cummings, P. T., Frankel, D., Gubbins, K. E., Nezbeda, I. and Smith, W. R., "4th Liblice-Conference on the Statistical-Mechanics of Liquids - June 6- 10, 1994, Lake Milovy, Czech-Republic," Molecular Simulation 15 (1995) 57-63.
  3. Cummings, P. T., "Experimental Papers Presented at the American Institute of Chemical Engineers 1994 Annual Meeting," J. Chem. Eng. Data, 40 (1995) 719.
  4. Cummings, P. T., Hall, C. K., Neurock, M., Panagiotopoulos, A. Z., Peterson, B. K., Westmoreland, P. R., "Report: NSF Workshop on Future Directions for Molecular Modeling and Simulation: Fundamentals and Applications, National Science Foundation, Arlington, VA, November 3-4, 1997," available at http://flory.engr.utk.edu/nsf.
  5. Dixon, D. A., Cummings, P. T., and Hess, K., "Investigative Tools: Theory, Modeling, and Simulation," in Nanotechnology Research Directions: IWGN Workshop Report Vision for Nanotechnology in the Next Decade; M. C. Roco; S. Williams; P. Alivisatos, Ed.; Kluwer Academic Publishers: Dordrecht, 1999.
  6. Chemical Industry of the Future: Technology Roadmap for Computational Chemistry; T. B. Thompson; H. D. Cochran; P. T. Cummings; D. A. Dixon; J. T. Golab; G. S. Heffelfinger; B. K. Peterson; A. Redondo; P. R. Westmoreland, Ed.; Council for Chemical Research: Washington, DC, 1999.
  7. Cummings, P. T. and Jackson, G., “Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble - Comment,” Molec. Phys., 100 (2002) 235-236.
  8. Cummings, P. T., Jackson, G. and Rowlinson, J. S., “Keith E. Gubbins: A celebration of statistical mechanics - Foreword,” Molec. Phys., 100 (2002) 2003-2016.
  9. McCurdy, C. W., Stechel, E., Cummings, P. T., Hendrickson, B., and Keyes, D., “Theory and Modeling in Nanoscience: Report of the May 10-11, 2002, Workshop Conducted by the Basic Energy Sciences and Advanced Scientific Computing Advisory Committees to the Office of Science, Department of Energy. Available on the web at http://www.nersc.gov/~hules/nano.
  10. Alkire, R. C., Ratner, M. A., Cummings, P. T., Hempee, J. C., Houk, K. N., Lipkowitz, K. B., Ottino, J. M., Grossmann, I. E., Wolynes, P. G., Kim, S. and Tully, J., C. “Challenges for the Chemical Sciences in the 21st Century: Information and Communications,” The National Academies Press: Washington, D.C., 2003.
  11. Alivisatos, P., P.T. Cummings, J. De Yoreo, K. Fichthorn, B. Gates, R. Hwang, D. Lowndes, A. Majumdar, L. Makowski, T. Michalske, J. Misewich, C. Murray, S. Sibener, C. Teague and E. Williams, “Nanoscience Research for Energy Needs: Report of the March 2004 National Nanotechnology Initiative Grand Challenge Workshop,” 2004, National Science and Technology Council, Committee on Technology, Subcommittee on Nanoscale Science, Engineering and Technology and Office of Basic Energy Sciences, Department of Energy, available on the web at http://www.sc.doe.gov/bes/reports/abstracts.html#NREN.
  12. B. Harmon, K. Kirby, C. W. McCurdy, R. Car, P. T. Cummings, J. Davenport, T. Dunning, B. Garrett, C. Greene, R. Kalia, W. Kohn, C. Lineberger, M. Norman, L. Rahn, A. Rollett, D. Tobias, R. S. Williams, M. Wright, “Opportunities for Discovery: Theory and Computation in Basic Energy Sciences,” report by the Subcommittee on Theory and Computation of the Basic Energy Sciences Advisory Committee, available on the web at http://www.sc.doe.gov/bes/reports/abstracts.html#OD.

Unpublished Reports

  1. Elwasif, W. R., Moore, J. D., Cummings, P. T., and Ward, R. C., "MDVIZ: A molecular dynamics visualization toolkit," University of Tennessee Department of Computer Science Technical Report UT-CS-99-437. December 1999. UT-CS technical reports can be accessed at http://www.cs.utk.edu/~library/TechReports.html.

Last Updated:  Friday, March 26, 2010