The University of Tennessee
The Department of Chemical and Biomolecular Engineering


David J. Keffer
Publications in Archival, Refereed Journals

quick jump to 1996  1997  1998  1999  2000  2001  2002  2003  2004  2005  2006  2007  2008  2009  2010  2011  2012 

    1996

  1. Keffer, D., Davis, H.T., McCormick, A.V., “The Effect of Nanopore Shape on the Structure and Isotherms of Adsorbed Fluids”, Adsorption 2 1996 pp. 9-21. pdf
  2. Keffer, D., Davis, H.T., McCormick, A.V., “Effect of Loading and Nanopore Shape on Binary Adsorption Selectivity”, J. Phys. Chem. 100(2) 1996 pp. 638-645. pdf
  3. Keffer, D., McCormick, A.V., Davis, H.T., “Diffusion and Percolation on Zeolite Sorption Lattices”, J. Phys. Chem. 100(3) 1996 pp. 967-973. pdf
  4. Keffer, H.T., McCormick, A.V., D., Davis, “Unidirectional and single-file diffusion in AlPO4-5: molecular dynamics investigations”, Mol. Phys. 87(2) 1996 pp. 367-387. pdf
  5. Keffer, D., Gupta, V., Kim, D., Lenz, E., Davis, H.T., McCormick, A.V., “A compendium of potential energy maps of zeolites and molecular sieves”, J. Mol. Graphics 14 1996 pp. 108-116, color plates 100-104. pdf
  6. Gupta, V., Nivarthi, S.S., Keffer, D., McCormick, A.V., Davis, H.T., “Evidence of single-file diffusion in zeolites”, Science 274(5285) 1996 p. 164. pdf

    7. 1998

  7. Keffer, D. Davis, H.T., McCormick, A.V., “Diffusion in Zeolites: The effect of a rigorous dynamic crystal lattice on the adsorption sites in molecular sieves”, Indian National Science Academy (INSA) 1998 pp. 15-25. pdf

    8. 1999

  8. Keffer, D.J., “The temperature dependence of single-file separation mechanisms in one-dimensional nanoporous materials”, Chem. Eng. J. 74 1999 pp. 33-42. pdf

    9. 2000

  9. Keffer, D.J., Mintmire, J., “Efficient Parallel Algorithms for Molecular Dynamics Simulations Using Variable Charge Transfer Electrostatic Potentials”, Int. J. Quantum Chem. 80(4-5) 2000 pp. 733-742. pdf

    10. 2001

  10. Keffer, D.J., “Computer Modeling in the Undergraduate Unit Operations Laboratory: Demonstrating the Quantitative Accuracy of the Bernoulli Equation”, Chem. Eng. Ed. 35(2) 2001 pp. 116-119. pdf

    11. 2002

  11. Adhangale, P., Keffer, D., “Single-file motion of polyatomic molecules in one-dimensional nanoporous materials”, Mol. Phys. 100(2) 2002 pp. 2727-2733. pdf
  12. Adhangale, P., Keffer, D., “A Grand Canonical Monte Carlo Study of the Adsorption of Methane, Ethane, and Their Mixtures in One-Dimensional Nanoporous Materials”, Langmuir. 18 2002 pp. 10455-10461. pdf
  13. Kamat, K., Keffer, D., “A generalized analytical therory for adsorption of fluids in nanoporous materials”, Mol. Phys. 100(16) 2002 pp. 2689-2701. pdf
  14. Edwards, B.J., Keffer, D.J., Reneau, C.W., “An Examination of the Shear-Thickening Behavior of High Molecular Weight Polymers Dissolved in Low-Viscosity Newtonian Solvents”, J. Appl. Polymer Sci. 85 2003 pp. 1714-1735. pdf

    15. 2003

  15. Adhangale, P, Keffer, D., “Exploiting Single File Motion of Hydrocarbons in ALPO4-5 to Effect Kinetic Separations”, Separation Science and Technology. 38(11) 2003 pp. 977-998. pdf
  16. Morton III, S. A., Keffer, D.J., Counce, R.M., DePaoli, D.W., Hu, M.Z-C., “Thermodynamic Model for the Prediction of Contact Angles of Oil Droplets on Solid Surfaces in SDS Solutions”, Separation Science and Technology. 38(12/13) 2003 pp. 2815-2835. pdf
  17. Kamat, M., Keffer, D., “An analytical theory for diffusion of fluids in crystalline nanoporous materials”, Mol. Phys. 101(10) 2003 pp. 1399-1412. pdf
  18. Keffer, D., Newman, A., Adhangale, P., “Using Molecular Level Simulations to Determine Diffusivities in the Classroom”, Chemical Eng. Ed. 37(2) 2003 pp. 156-160. pdf
  19. Jiang, B., Keffer, D.J., Edwards,B.J., Alled, J.N., “Modeling Shear Thickening in Dilute Polymer Solutions: Temperature, Concentration, and Molecular Weight Dependencies”, J. Appl. Polymer Sci. 90(11) 2003 pp. 2997-3011 pdf
  20. Leng, Y.-S., Keffer, D.J., Cummings, P.T., “Simulation of benzenedithiol monolayer on AU(111) surface: Molecular dynamics” (“Structure and Dynamics of a Benzenedithiol Monolayer on a Au(111) Surface”), J. Phys. Chem B. 107(11) 2003 pp. 11940-11950. pdf
  21. Krstic, P.S., Dean, D.J., Zhange, X.-G., Keffer, D., Leng, Y.S., Cummings, P.T., Wells, J.C., “Computational chemistry for molecular electronics”, Computational Materials Science. 28(2) 2003 pp. 321-341. pdf

    22. 2004

  22. Kamat, M., Dang, W., Keffer, D., “Agreement between Analytical Theory and Molecular Dynamics Simulation for Adsorption and Diffusion in Crystalline Nanoporous Materials”, J. Phys. Chem B. 108(1) 2004 pp. 376-386. pdf
  23. Morton, III, S.A., Keffer, D.J., Counce, R.M., DePaoli, D.W., Hu, M.Z-C., “Thermodynamic method for prediction of surfactant-modified oil droplet contact angle”, J. Coll. Int. Sci. 270 2004 pp. 229-241. pdf
  24. Adhangale, P., Keffer, D.J., “Obtaining transport diffusion coefficients from self-diffusion coefficients in nanoporous adsorption systems”, Mol. Phys. 102 (5) 2004 pp. 471-483. pdf
  25. Keffer, D.J., Adhangale, P., “The composition dependence of self and transport diffusivities from molecular dynamics simulations”, Chem. Eng. J. 100 (1-3) 2004 pp. 51-69. pdf
  26. Jiang, B., Kamerkar, P., Keffer, D.J., Edwards, B.J., “A test case for predicting the rheological properties of polymeric liquids: the multiple coupled Maxwell modes model”, J. Non-Newtonian Fluid Mech. 120 (1-3) 2004 pp. 1-32. pdf
  27. Keffer, D.J., Edwards, B.J., Adhangale, P., “Determination of statistically reliable transport diffusivities from molecular dynamics simulation”, J. Non-Newtonian Fluid Mech. 120 (1-3) 2004 pp. 41-53. pdf

    28. 2005

  28. Kamerkar, P.A., Edwards, B.J., Keffer,D.J., Reneau, C.W., “Shear Thickening in Dilute Polymer Solutions: Transient Analysis”, J. Chem. Eng. Commun. 192 2005 pp. 89-107. pdf
  29. Morton III, S.A., Keffer, D.J., Counce, R.M., DePaoli, D.W., “Behavior of Oil Droplets on an Electrified Solid Metal Surface Immersed in Ionic Surfactant Solutions”, Langmuir. 21 2005 pp. 1758-1765. pdf
  30. Baig, C., Edwards, B.J., Keffer, D.J., “A proper approach for nonequilibrium molecular dynamics simulations of planar elongation flow”, J. Chem. Phys. 122 2005 article #114103. pdf
  31. Keffer, D.J., Gao, C.Y., Edwards, B.J., “On the Relationship between Fickian Diffusivities at the Continuum and Molecular Levels”, J. Phys. Chem B. 109 2005 pp. 5279-5288. pdf
  32. Baig, C., Edwards, B.J., Keffer, D.J.Cochran, H.D., “Rheological and structural studies of liquid decane, hexadecane, and tetracosane under planar elongational flow using nonequilibrium molecular-dynamics simulations”, J. Chem. Phys. 122 2005 article #184906. pdf
  33. Edwards, B.J., Baig, C., Keffer, D.J., “An examination of the validity of nonequilibrium molecular-dynamics simulation algorithms for arbitrary steady-state flows”, J. Chem. Phys. 123 2005 article #114106. pdf

    34. 2006

  34. Jiang, B., Kamerkar, P.A., Keffer, D.J., Edwards, B.J., “Using Multiple-Mode Models for Fitting and Predicting the Rheological Properties of Polymeric Melts”, J. Applied Polymer Sci. 99 2006 pp. 405-423. pdf
  35. Ionescu, T.C., Baig, C., Edwards, B.J., Keffer, D.J, Habenschuss, A., “Structure Formation under Steady-State Isothermal Planar Elongational Flow of n-Eicosane: A Comparison between Simulation and Experiment”, Phys. Rev. Lettr Sci. 96(3) 2006 article #037802. pdf  Reprinted inVirtual Journal of Biological Physics Research. 11(3) 2006
  36. Baig, C., Edwards, B.J., Keffer, D.J., Cochran, H.D., Harmandaris, V.A., “Rheological and structural studies of linear polyethylene melts under planar elongational flow using nonequilibrium molecular dynamics simulations”, J. Chem Phys. 124 2006 article #084902. pdf
  37. Jiang, B., Keffer, D.J.,Edwards, B.J., “Estimation and analysis of the rheological properties of a perfluoropolyether througn molecular dynamics simulation”, J. of Fluorine Chem. 127 2006 pp. 787-795. pdf
  38. Edwards, B.J., Baig, C., Keffer, D.J., “A validation of the p-SLLOD equations of motion for homogeneous steady-state flows”, J. Chem Phys. 124 2006 article #194104. pdf
  39. Morton III, S.A., Keffer, D.J., Counce, R.M., “Influence of Aqueous/Solid Interactions on Organic Droplet Shape in Liquid/Liquid/Solid Systems”, Separation Science and Technology. 41(10/11) 2006 pp. 2515-2531. pdf
  40. Santiago, J.M., Keffer, D.J., Counce, R.M., “Surfactant and Electric Field Strength Effects on Surface Tension at Liquid/Liquid/Solid Interfaces”, Langmuir. 22(12) 2006 pp. 5358-5365. pdf
  41. Keffer, D.J., Baig, C., Adhangale, P., Edwards, B.J., “A generalized Hamiltonian-based algorithm for rigorous equilibrium molecular dynamics simulation in the isobaric-isothermal ensemble”, Mol. Sim. 32(5) 2006 pp. 345-356. pdf
  42. Baig, C., Jiang, B., Edwards, B.J., Keffer, D.J., Cochran, H.D., “A comparison of simple rheological models and simulation data of n-hexadecane under shear and elongational flows”, J. Rheol. 50(5) 2006 pp. 625-640. pdf

    43. 2007

  43. Kassaee, M.H., Keffer, D.J., Steele, W.V., “A comparison between entropies of aromatic compounds from quantum mechanical calculations and experiment”, J. Molecular Structure: THEOCHEM. 800(1-3) 2007 pp. 23-34. pdf
  44. Cui, S.T., Liu, J., Esai Selvan, M., Keffer, D.J., Edwards, B.J., Steele, W.V., “A Molecular Dynamics Study of a Nafion Polyelectrolyte Membrane and the Aqueous Phase Structure for Proton Transport”, J. Phys. Chem. B. 111(9) 2007 pp. 2208-2218. pdf
  45. Fern, J.T., Keffer, D.J., Steele, W.V., “Measuring Coexisting Densities from a Two-Phase Molecular Dynamics Simulation by Voronoi Tessellations”, J. Phys. Chem. B. 111(13) 2007 pp. 3469-3475. pdf
  46. Jiang, B., Kamerkar, P.A., Keffer, D.J., Edwards, B.J., “Using Multiple-Mode Models for Fitting and Predicting the Rheological Properties of Polymeric Melts. II. Single and Double Step-Strain Flows”, J. Applied Polymer Sci. 105(5) 2007 pp. 2884-2892. pdf
  47. Jiang, B., Crawford, N.J., Keffer, D.J., Edwards, B.J., Adcock, J.L., “Comparison of rheological properties of short-chain perfluoropolyethers through simulation and experiment”, Mol. Sim. 33(9-10) 2007 pp. 871-878. pdf
  48. Baig, C., Edwards, B.J., Keffer, D.J., “A molecular dynamics study of the stress-optical behavior of a linear short-chain polyethylene melt under shear”, Rheologica Acta. 46 2007 pp. 1171-1186. pdf
  49. Kassaee, M.H., Keffer, D.J., Steele, W.V., “Theoretical Calculation of Thermodynamic Properties of Naphthalene, Methylnaphthalenes, and Dimethylnaphthalenes”, J. Chem. Eng. Data. 52(5) 2007 pp. 1843-1850. pdf
  50. Fern, J.T., Keffer, D.J., Steele, W.V., “Vapor-Liquid Equilibrium, of Ethanol by Molecular Dynamics Simulation and Voronoi Tessellation”, J. Phys. Chem. B. 111(46) 2007 pp. 13278-13286. pdf
  51. Namilae, S., Nicholson, D.M., Nukala, P.K.V.V., Gao, C.Y., Osetsky, Y.N., Keffer, D.J., “Absorbing boundary conditions for molecular dynamics and multiscale modeling”, Phys. Rev. B. 76(14) 2007 article 144111. pdf

    52. 2008

  52. Ionescu, T.C., Edwards, B.J., Keffer, D.J., Mavrantzas, V. G., “Energetic and entropic elasticity of nonisothermal flowing polymers: Experiment, theory, and simulation”, J. Rheol. 52(1) 2008 pp. 105-140. pdf
  53. Morton III, S.A., Keffer, D.J., Davis, A.N., Counce, R.M., “Effect of Low Concentration Salt on Organic Contact Angle in Ionic Surfactant Solutions: Insight from Theory and Experiment”, Sep. Sci. & Tech. 43(2) 2008 pp. 310-330. pdf
  54. Esai Selvan, M., Liu, J., Keffer, D.J., Cui, S., Edwards, B.J., Steele, W.V., “Molecular Dynamics Study of Structure and Transport of Water and Hydronium Ions at the Membrance/Vapor Interface of Nafion”, J. Phys. Chem. C. 112(6) 2008 pp. 1975-1984. pdf
  55. Liu, J., Esai Selvan, M., Cui, S., Edwards, B.J., Keffer, D.J., Steele, W.V., “Molecular-Level Modeling of the Structure and Wetting of Electrode/Electrolyte Interfaces in Hydrogen Fuel Cells”, J. Phys. Chem. C. 112(6) 2008 pp. 1985-1993. pdf
  56. Ionescu, T.C., Mavrantzas, V.G., Keffer, D.J., Edwards, B.J., “Atomistic simulation of energetic and entropic elasticity in short-chain polyethylenes”, J. Rheol. 52(2) 2008 pp. 567-589. pdf Reprinted in Virtual Journal of Biological Physics Research 15(6) 2008.
  57. Gao, C.Y., Nicholson, D.M., Keffer, D.J., Edwards, B.J., “A multiscale modeling demonstration based on the pair correlation function”, J. Non-Newtonian Fluid Mech. 152(1-3) 2008 pp. 140-147. pdf
  58. Keffer, D.J., Baig, C., Adhangale, P., Edwards, B.J., “A generalized Hamiltonian-based algorithm for rigorous equilibrium molecular dynamics simulation in the canonical ensemble”, J. Non-Newtonian Fluid Mech. 152(1-3) 2008 pp. 129-139. pdf
  59. Kim, J.M., Keffer, D.J., Kroger, M., Edwards, B.J., “Rheological and entanglement characteristics of linear-chain polyethylene liquids in planar Couette and planar elongational flows”, J. Non-Newtonian Fluid Mech. 152(1-3) 2008 pp. 168-183. pdf
  60. Kim, J.M., Edwards, B.J.,Keffer, D.J., “Visualization of conformational changes of linear short-chain polyethylenes under shear and elongational flows”, J. Mol. Graph. & Mod. 26(7) 2008 pp. 1046-1056. pdf
  61. Jiang, B., Keffer, D.J., Edwards, B.J., “A Quantum Mechanical Study of the Decomposition of CF3OCF3 and CF3CF2OCF2CF3 in the Presence of AIF3”, J. Phys. Chem. A. 112(12) 2008 pp. 2604-2609. pdf
  62. Jiang, B., Kim, J.M., Keffer, D.J., Edwards, B.J., “Comparison of perfluoropolyethers and n-alkanes under shear via nonequilibrium molecular dynamics simulation”, Mol. Sim. 34(2) 2008 pp. 231-242. pdf
  63. Cui, S., Liu, J., Esai Selvan, M., Paddison, S.J., Keffer, D.J., Edwards, B.J., “Comparison of the Hydration and Diffusion of Protons in Perfluorosulfonic Acid Membranes with Molecular Dynamics Simulations”, J. Phys. Chem. B. 112(42) 2008 pp. 13273-13284. pdf
  64. Liu, J., Cui, S., Keffer, D.J., “Molecular-Level Investigation of Critical Gap Size between Catalyst Particles and Electrolyte in Hydrogen Proton Exchange Membrane Fuel Cells”, Fuel Cells. 6 2008 pp. 422-428. pdf

    65. 2009

  65. Nicholson, D.M.C., Barabash, R.I., Puzyrev, Y.S., Gao, C.Y., Keffer, D.J., Ice, G.E., “The Role of Chemical and Displacement Pair Correlation in the Determination of Higher Order Correlation”, in Diffuse Scattering and the Fundamental Properties of Materials. Eds. Barabash, R.I., Ice, G.E., Turchi, P.E.A., Momentum Press, New Jersey 2009. pdf
  66. Kim, J.M., Edwards, B.J., Keffer, D.J., Khomami, B., “Single-chain dynamics of linear polyethylene liquids under shear flow”, Phys. Lett. A. 373(7) 2009 pp. 769-772. pdf
  67. Fletcher, B.L., Fern, J.T., Rhodes, K., McKnight, T.E., Fowlkes, J.D., Retterer, S.T., Keffer, D.J., Simpson, M.L., Doktycz, M.J., “Effects of ultramicroelectrode dimensions on the electropolymerization of polypyrrole”, J. Appl. Phys. 105 2009 article #124312. pdf
  68. Xiong, R., Fern, J.T., Keffer, D.J., Fuentes-Cabrera, M.A., Nicholson, D.M., “Molecular simulations of adsorption and diffusion of RDX in IRMOF-1”, Mol. Simul. 35(10-11) 2009 pp. 910-919. pdf
  69. Jiang, B., Esai Selvan, M. , B., Keffer, D.J., Edwards, B.J., “A Reactive Molecular Dynamics Study of the Thermal Decompostion of Perfluorodimethyl Ether”, J. Phys. Chem. B. 113(42) 2009 pp. 13670-13677. pdf
  70. Xiong, R., Empting, R.L., Morris, I.C., Keffer, D.J., “Self-Consistent Multiscale Modeling in the Presence of Inhomogeneous Fields”, Multiscale Modeling and Sim. 8(1) 2009 pp. 193-203. pdf

    71. 2010

  71. Wang, Q., Keffer, D.J., Petrovan, S., Thomas, J.B., “Molecular Dynamics Simulation of Polyethylene Terephthalate Oligomers”, J. Phys. Chem. B. 114(2) 2010 pp. 786–795. pdf supporting information
  72. Kim, J.M., Edwards, B.J., Keffer, D.J., Khomami, B., “Dynamics of individual molecules of linear polyethtylene liquids under shear: Atomistic simulation and comparison with a free-draining bead-rod chain”, J. Rheol. 54(2) 2010 pp. 283-310. pdf
  73. Xiong, R., Keffer, D.J., Fuentes-Cabrera, M.A., Nicholson, D.M., Michalkova, A., Petrova, T., Leszczynski, J., Odbadrakh, K., Doss, B.L., Lewis, J.P., “The Effect of Charge Distribution on RDX Adsorption in IRMOF-10”, Langmuir. 26(8) 2010 pp. 5942–5950. pdf
  74. Esai Selvan, M., Keffer, D.J., “Molecular-Level Modeling of the Structure and Proton Transport within the Membrane Electrode Assembly of Hydrogen Proton Exchange Membrane Fuel Cells”, in Modern Aspects of Electrochemistry. Number 46: Advances in Electrocatalysis, Eds. Balbuena, P. and Subramanian, V., Springer, New York. In press 2010. pdf
  75. Esai Selvan, M., Keffer, D.J., Cui, S., Paddison, S.J., “Proton Transport in Water Confined in Carbon Nanotubes: A Reactive Molecular Dynamics Study”, Molec. Sim. 36(7-8) 2010 pp. 568–578. pdf
  76. Liu, J., Suraweera, N., Keffer, D.J., Cui, S., Paddison, S.J., “On the Relationship Between Polymer Electrolyte Structure and Hydrated Morphology of Perfluorosulfonic Acid Membranes”, J. Phys. Chem. C 114(25) 2010 pp. 11279–11292. pdf  supporting information
  77. Esai Selvan, M., Keffer, D.J., Cui, S., Paddison, S.J., “A Reactive Molecular Dynamics Algorithm for Proton Transport in Aqueous Systems”, J. Physical Chemistry C 114(27) 2010 pp. 11965–11976. pdf  supporting information
  78. Xiong, R., Odbadrakh, K., Michalkova, A., Luna, J.P., Petrova, T., Keffer, D.J., Nicholson, D.M., Fuentes-Cabrera, M.A., Lewis, J.P., Leszczynski, J., “Evaluation of Functionalized Isoreticular Metal Organic Frameworks (IRMOFs) as Smart Nanoporous Preconcentrators of RDX”, Sensor Actuat B-Chem 148 2010 pp. 459–468. pdf  supporting information
  79. Wang, Q., Keffer, D.J., Nicholson, D.M., Thomas, J.B., “Use of the Ornstein-Zernike Percus-Yevick Equation to Extract Interaction Potentials from Pair Correlation Functions”, Phys. Rev. E 81(6) 2010 article # 061204. pdf
  80. Wang, Q., Keffer, D.J., Nicholson, D.M., Thomas, J.B., “Coarse-grained Molecular Dynamics Simulation of Polyethylene Terephthalate (PET)”, Macromolecules 43(24) 2010 pp. 10722–10734. pdf  supporting information

    81. 2011

  81. Calvo-Muñoz, E.M., Esai Selvan, M., Xiong, R., Ojha, M., Keffer, D.J., Nicholson, D.M., Egami, T., “Applications of a General Random Walk Theory for Confined Diffusion”, Phys. Rev. E 83(1) 2011 article # 011120. pdf
  82. Esai Selvan, M., Calvo-Muñoz, E.M., Keffer, D.J., “Toward a Predictive Understanding of Water and Charge Transport in Proton Exchange Membranes”, J. Phys. Chem. B 115(12) 2011 pp. 3052–3061. pdf
  83. Suraweera, N.S., Xiong, R., Luna, J.P., Nicholson, D.M., Keffer, D.J., “On the Relationship between the Structure of Metal-Organic Frameworks and the Adsorption and Diffusion of Hydrogen”, Molec. Simul. in press() 2011 pp. ? pdf
  84. Grest, G., Wang, Q., in’t Veld, P., Keffer, D.J., “Effective Potentials between Nanoparticles in Suspension”, J. Chem. Phys. 134 2011 article # 144902 pdf
  85. Esai Selvan, M., Keffer, D.J., Cui, S., “A Reactive Molecular Dynamics Study of Proton Transport in Polymer Electrolyte Membrane”, J. Phys. Chem. C 115(38) 2011 pp. 18835–18846. pdf
  86. Xiong, R., Keffer, D.J., “Molecular Simulations of H2 Adsorption in Metal-Porphyrin Frameworks (MPFs): A Potential New Material Evaluation”, J. Renewable & Sustainable Energy 3 2011 article # 053105. pdf
  87. Wang, Q., Keffer, D.J., Nicholson, D.M., “A Coarse-grained Model for Polyethylene Glycol (PEG) Polymer”, J. Chem. Phys. 135(21) 2011 article # 214903. pdf  supporting information

    88. 2012

  88. Wang, Q., Keffer, D.J., Deng, S., Mays, J.W., “Multi-scale Models for Sulfonated Cross-linked Poly (1, 3-cyclohexadiene) Polymer”, polymer 22(7) 2012 pp. 1517–1528. pdf




Contact:  email