The University of Tennessee
The Department of Chemical Engineering


The Computational Materials Research Group (CMRG)

some recent publications (last updated January, 2009)

 

  • Rigorous, Hamiltonian Based Algorithms for MD & NEMD Simulation
    • 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.
    • 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 p. 345-356.
    • 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.
    • Edwards, B.J, Baig, C., Keffer, D.J., "Nonlinear Response Theory for Arbitrary Steady-State Flows", J. Chem. Phys. 123 2005 article # 114106.
    • Baig, C., Edwards, B.J., Keffer, D.J., Cochran, H.D., A proper approach for nonequilibrium molecular dynamics simulations of planar elongational flow, J. Chem. Phys., 122 2005 article # 114103.

  • Multiscale Modeling Algorithms
    • Nicholson, D.M.C., Barabash, R.I., Puzyrev, Y.S., Gao, C.Y., Keffer, D.J., and 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, October, 2008.
    • 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.
    • 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.

  • Diffusivities from MD
    • 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 p. 5279-5288.
    • Keffer, D.J., Adhangale, P., Edwards, B.J., Determination of Statistically Reliable Transport Diffusivities from Molecular Dynamics Simulation, J. Non-Newtonian Fluid Mech. 2004 120(1-3) p. 41-53.
    • Keffer, D.J., Adhangale, P.A., The Composition Dependence of Self and Transport Diffusivities from Molecular Dynamics Simulations, Chem. Eng. J. 2004 100(1-3) p. 51-69.

  • Polymer Physics from NEMD
    • Ionescu, T.C., Edwards, B.J., Keffer, D.J., Mavrantzas, V.G., "Atomistic simulation of energetic and entropic elasticity in short-chain polyethylenes", J. Rheol. 52(2) 2008 pp. 567-589; reprinted in Virtual Journal of Biological Physics Research 15(6) 2008.
    • Kim, J.M., Keffer, D.J., Edwards, B.J., Baig, C., "Visualization of Conformational Changes of Linear Alkanes & Short Polyethylenes under Shear and Elongational Flows", J. Mol. Graph. Mod. 26(7) 2008 pp. 1046-1056.
    • Kim, J.M., Keffer, D.J., Kröger, 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.
    • 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 p. 1171-1186.
    • 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 flow", J. Rheology, 50(5) 2006 p. 625-640.
    • 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. Lett 96(3).2006 article # 037802.
    • 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., 122 2005 article # 184906.
    • 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.

  • Molecular-Level Lubricant Design
    • 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.
    • Jiang, B., Crawford, N.J., Keffer, D.J., Edwards, B.J., Adcock, J.L., "Comparison of rheological properties of perfluoropolyethers through simulation and experiment", Mol. Sim., 33(9/10) 2007 p. 881-888.
    • Jiang, B., Keffer, D.J., Edwards, B.J., “Estimation and Analysis of the Rheological Properties of a Perfluoropolyether through Molecular Dynamics Simulation”, J. Fluorine Chem. 127 2006 p. 787-795.

  • Proton Transport in Fuel Cells
    • 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.
    • 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.
    • 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.
    • 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 Membrane/Vapor Interface of Nafion", J. Phys. Chem. C 112(6) 2008 pp. 1975-1984.
    • 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(13) 2007 p. 3469-3475.

  • Adsorption and Diffusion in Nanoporous Materials
    • Adhangale, P., Keffer, D.J., Obtaining transport diffusion coefficients from self-diffusion coefficients in nanoporous adsorption systems, Mol. Phys. 2004 102(5) p. 471-483.
    • 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 2004 108(1) p. 376-386.
    • Kamat, M., Keffer, D., An analytical theory for diffusion of fluids in crystalline nanoporous materials, Mol. Phys. 2003 101(10) p.1399-1412.
    • Kamat, M., Keffer, D., Generalizing the Quasi-Chemical Lattice Theory to Describe Adsorption in Crystalline Nanoporous Materials Mol. Phys. 2002 100 p. 2689-2701.
    • 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 2002 18 p. 10455-10461.
    • Adhangale, P., Keffer, D., Exploiting Single File Motion of Hydrocarbons in AlPO4-5 to Effect Kinetic Separations, Separation Science and Technology 2003 38(11) p. 977-998.
    • Adhangale, P., Keffer, D., Mobility of Hydrocarbons in AlPO4-5, Mol. Phys., 2002 100 p. 2727-2733.
    • Keffer, D., The Temperature Dependence of Single-File Separation Mechanisms in One-dimensional Nanoporous Materials, Chem. Eng. J., 1999 74 p.33-42.

  • Rheological Modeling of Non-Newtonian Fluids
    • 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 p. 105-140.
    • 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. Part II. Single and Double Step-Strain Flows", J. Applied Polymer Sci. 105(5) 2007 p. 2884-2892.
    • 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 p. 405-423.
    • Kamerkar, P.A., Edwards, B.J., Keffer, D.J., Reneau, C.W., Shear Thickening in Dilute Polymer Solutions: Transient Analysis, Chem. Eng. Commun 2005 192 p. 89-107.
    • Jiang, B., Kamerkar, P., Keffer, D.J., Edwards, B.J., Describing Rheological Properties of Polymeric Liquids using a Model with Multiple Coupled Relaxation Modes, J. Non-Newtonian Fluid Mech. 2004 120(1-3) p. 11-32.
    • Jiang, B.W., Edwards, B.J., Keffer, D.J., Allred, N., Modeling Shear Thickening in Dilute Polymer Solutions: Temperature, Concentration, and Molecular Weight Dependencies, J. Appl. Polymer Sci. 2003 90(11) p. 2997-3011.
    • Edwards, B.J., Keffer, D., Reneau, C., An Examination of the Shear-Thickening Behavior of High-Molecular-Weight Polymers Dissolved in Low-Viscosity Newtonian Solvents, J. Appl. Polymer Sci. 2002 85 p. 1714-1735.

  • Physical Property Generation from Molecular Simulation
    • 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 p. 13278-13286.
    • 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(9) 2007 p. 2208-2218.
    • 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 p. 1843-1850.
    • 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 p. 23-34.

  • Simulation of Chemical Reaction
    • Jiang, B., Keffer, D.J., Edwards, B.J., "A quantum mechanical study of the decomposition of CF3OCF3 and CF3CF2OCF2CF3 in the presence of AlF3", J. Phys. Chem. A 112(12) 2008 pp. 2604-2609.

  • Modeling in Education
    • Keffer, D., Newman, A., Adhangale, P., Using Molecular Level Simulations To Determine Diffusivities In the Classroom, Chemical Eng. Ed. 2003 37(2), p. 156-160.
    • Keffer, D., Computer Modeling in the Undergraduate Unit Operations Laboratory: Demonstrating the Quantitative Accuracy of the Bernoulli Equation, Chem. Eng. Ed., 35(2) 2001, p.116-119 .

  • Other Simulation Topics
    • Santiago, J.M., Keffer, D.J., Counce, R.M., "Surfactant and Electric Field Strength Effects on Surface Tensions at Liquid/Liquid/Solid Interfaces", Langmuir 22(12) 2006 p. 5358-5365.
    • Krstic, P.S., Cummings, P.T., Dean, D.J., Zhang, X.-G., Keffer, D., Leng, Y.-S., Wells, J.C., Computational Chemistry for Molecular Electronics, Computational Materials Science 2003 28(2) p. 321-341.
    • Leng, Y.-S., Keffer, D.J., Cummings, P.T., Simulation of benzenedithiol monolayer on Au (111) surface: Molecular dynamics, J. Phys. Chem. B 2003 107 p. 11940-11950.
    • Keffer, D., Mintmire, J., Efficient parallel algorithms for molecular dynamics simulations using variable charge transfer electrostatic potentials, International Journal of Quantum Chemistry 2000 80(4-5) p. 733-742.

  • Science in Literature





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