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Submissions from 2013

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PSTAT: Promoting Sustainable Transportation Among Teens, Jordan Bryner, Yi Ying Chin, Candice Patton, Rebekah Patton, Christopher Stanfill, Rick Wheeler, Jeffrey Keith Clark II, Paul Frymier, Chris Cherry, David Irick, and Leon Tolbert

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Supercomputer Design: An Initial Effort to Capture the Environmental, Economic, and Societal Impacts, Marshall T. McDonnell

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Astaxanthin: A Comparative Case of Synthetic VS. Natural Production, Khoa Dang Nguyen

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The Sustainability of Coffee Brewing, Richard F Simmerman

Submissions from 2011

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Parallelization of Null Space Algorithm for the Computation of Metabolic Pathways, Dimitrije Jevremovic, Cong T. Trinh, Friedrich Srienc, Daniel Boley, and Carlos Sosa

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Redesigning Escherichia Coli Metabolism for Anaerobic Production of Isobutanol, Cong T. Trinh, Jonhnny Li, Harvey Blanch, and Douglas Clark

Submissions from 2010

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Absorption and Diffusion in Nanoporous Materials, Parag Adhangale, Weijing Dang, and David J. Keffer

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Miscellaneous Simulation Movies, Computational Materials Research Group, Parag Adhangale, Weijing Dang, and David J. Keffer

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Molecular Simulation Images - Self-Assembled Monolayers, Computational Materials Research Group and David J. Keffer

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Polymer Physics from NEMD, Computational Materials Research Group, David J. Keffer, Brian Edwards, Chunggi Baig, Bangwu Jiang, Tudor Ionescu, Jun Mo Kim, and Joseph Rajkumar

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Molecular Design of Lubricants, Computational Materials Research Group, David J. Keffer, Brian Edwards, Bangwu Jiang, Jared Fern, Febi Pangloli, Jamie Adcock, and Nathan Crawford

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Reactive Molecular Dynamics, Computational Materials Research Group, David J. Keffer, Brian Edwards, Bangwu Jiang, Myvizhi Esai Selvan, and Jun Mo Kim

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Metal and Metal Oxide Nanoparticles, Computational Materials Research Group, David J. Keffer, Qianping He, Elisa Calvo-Muñoz, Stephanie Miller, Bailey Primm, and J.P. Luna

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Smart Nanoporous Adsorbents, Computational Materials Research Group, David J. Keffer, Don Nicholson, Miguel Fuentes-Cabrera, Ruichang Xiong, Nethika Suraweera, Jared Fern, and J.P. Luna

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Nanostructure of Hydrated Proton Exchange Membranes for Hydrogen-based Fuel Cells, Computational Materials Research Group, David J. Keffer, Stephen Paddison, Brian Edwards, Shengting Cui, Bill Steele, Myvizhi Esai Selvan, Junwu Liu, Costas Tsouris, and Doug Aaron

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Molecular Simulation of Polymetric Precursors, Computational Materials Research Group, David J. Keffer, Simi Petrovan, and Qifei Wang

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Proton Transport, Computational Materials Research Group, David J. Keffer, and Myvizhi Esai Selvan

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Two-Phase Equilibrium Molecular Dynamics of Vapor-Liquid Equilibrium, Computational Materials Research Group, David J. Keffer, Bill Steele, Brian Edwards, and Jared Fern

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Normal Vibrational Modes of Aromatic Compounds, Computational Materials Research Group, David J. Keffer, Bill Steele, Mohamad H. Kassaee, Mark Hoffman, Barrett Roden, and Opeoluwa Kolawole

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Nanoporous Metal Porphyrin Frameworks (MPFs), Computational Materials Research Group, Peter Zhang, Ying Chen, David J. Keffer, Brian Edwards, Ruichang Xiong, Claudia Rawn, and Sandeep Agnihotri

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On Algebraic Properties of Extreme Pathways in Metabolic Networks, Dimitrije Jevremovic, Cong T. Trinh, Friedrich Srienc, and Daniel Boley

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Dynamics of Individual Molecules of Linear Polyethylene Liquids under Shear: Atomistic Simulation and Comparison with a Free-draining Bead-rod Chain, J. M. Kim, B. J. Edwards, David J. Keffer, and B. Khomami

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Elucidating Mechanisms of Solvent Toxicity in ethanologenic Escherichia coli, Cong T. Trinh, Sarah Huffer, Melinda Clark, Harvey Blanch, and Douglas Clark

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Rational design and construction of an efficient E. coli for production of diapolycopendioic acid, Pornkamol Unrean, Cong T. Trinh, and Friedrich Srienc

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Molecular Dynamics Simulation of Poly(ethylene terephthalate) Oligomers, Qifei Wang, David J. Keffer, Simioan Petrovan, and J. Brock Thomas

Submissions from 2009

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Controlling Accumulation of Fermentation Inhibitors in Biorefinery Recycle Water Using Microbial Fuel Cells, Abhijeet P. Borole, Jonathan R. Mielenz, Tatiana A. Vishnivetskaya, and Choo Y. Hamilton

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Effects of Ultramicroelectrode Dimensions on the Electropolymerization of Polypyrrole, Benjamin J. Fletcher, Jared T. Fern, Kevin Rhodes, Timothy E. McKnight, Jason D. Fowlkes, Scott T. Retterer, David J. Keffer, Michael L. Simpson, and Mitchel J. Doktycz

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A Reactive Molecular Dynamics Study of the Thermal Decomposition of Perfluorodimethyl Ether, Bangwu Jiang, Myvizhi Esai Selvan, David J. Keffer, and Brian J. Edwards

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Single-chain Dynamics of Linear Polyethylene Liquids under Shear Flow, J. M. Kim, B. J. Edwards, David J. Keffer, and B. Khomami

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Metabolic Engineering of Escherichia coli for Efficient Conversion of Glycerol into Ethanol, Cong T. Trinh and Friedrich Srienc

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Metabolic Pathway Analysis: A Useful Tool for Characterizing Cellular Metabolism, Cong T. Trinh, Aaron P. Wlaschin, and Friedrich Srienc

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Self-Consistent Multiscale Modeling in the Presence of Inhomogeneous Fields, Ruichang Xiong, Rebecca L. Empting, Ian C. Morris, and David J. Keffer

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Molecular Simulations of Adsorption and Diffusion of RDX in IRMOF-1, Ruichang Xiong, Jared T. Fern, David J. Keffer, Miguel Fuentes-Cabrera, and Donald M. Nicholson

Submissions from 2008

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Comparison of the Hydration and Diffusion of Protons in Perfluorosulfonic Acid Membranes with Molecular Dynamics Simulations, Shengting Cui, Junwu Liu, Myvizhi Esai Selvan, Stephen J. Paddison, David J. Keffer, and Brian J. Edwards

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A Multiscale Modeling Demonstration Based on the Pair Correlation Function, Carrie Y. Gao, Donald M. Nicholson, David J. Keffer, and Brian J. Edwards

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Energetic and Entropic Elasticity of Nonisothermal Flowing Polymers: Experiment, Theory, and Simulation, T. C. Ionescu, B. J. Edwards, David Keffer, and V. G. Mavrantzas

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Atomistic Simulation of Energetic and Entropic Elasticity in Short-chain Polyethylenes, T. C. Ionescu, V. G. Mavrantzas, David J. Keffer, and B. J. Edwards

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A Quantum Mechanical Study of the Decomposition of CF3OCF3 and CF3CF2OCF2CF3 in the Presence of AlF3, Bangwu Jiang, David J. Keffer, and Brian J. Edwards

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Comparison of Perfluoropolyethers and N-alkanes under Shear via Nonequilibrium Molecular Dynamics Simulation, B. Jiang, J. M. Kim, David J. Keffer, and B. J. Edwards

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A Generalized Hamiltonian-based Algorithm for Rigorous Equilibrium Molecular Dynamics Simulation in the Canonical Ensemble, David J. Keffer, Chunggi Baig, Parag Adhangale, and Brian J. Edwards

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Energetic and Entropic Elasticity of Nonisothermal Flowing Polymers: Experiment, Theory, and Simulation, David J. Keffer, T. C. Ionescu, B. J. Edwards, and V. G. Mavrantzas

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Visualization of Conformational Changes of Linear Short-chain Polyethylenes under Shear and Elongational Flows, J. M. Kim, B. J. Edwards, and David J. Keffer

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Rheological and Entanglement Characteristics of Linear-chain Polyethylene Liquids in Planar Couette and Planar Elongational Flows, J. M. Kim, David J. Keffer, M. Kroger, and B. J. Edwards

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Molecular-Level Investigation of Critical Gap Size between Catalyst Particles and Electrolyte in Hydrogen Proton Exchange Membrane Fuel Cells, J. Liu, S. Cui, and David J. Keffer

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Molecular-Level Modeling of the Structure and Wetting of Electrode/Electrolyte Interfaces in Hydrogen Fuel Cells, Junwu Liu, Myvizhi Esai Selvan, Shengting Cui, Brian J. Edwards, David J. Keffer, and William V. Steele

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Effect of Low Concentration Salt on Organic Contact Angle in Ionic Surfactant Solutions: Insight from Theory and Experiment, S. A. Morton, David J. Keffer, A. N. Davis, and R. M. Counce

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Molecular Dynamics Study of Structure and Transport of Water and Hydronium Ions at the Membrane/Vapor Interface of Nafion, Myvizhi Esai Selvan, Junwu Liu, David J. Keffer, Shengting Cui, Brian J. Edwards, and William V. Steele

Submissions from 2007

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A Molecular Dynamics Study of the Stress–optical Behavior of a Linear Short-chain Polyethylene Melt under Shear, Chunggi Baig, Brian J. Edwards, and David J. Keffer

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A Molecular Dynamics Study of a Nafion Polyelectrolyte Membrane and the Aqueous Phase Structure for Proton Transport, Shengting Cui, Junwu Liu, Myvizhi Esai Selvan, David J. Keffer, Brian J. Edwards, and William V. Steele

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Measuring Coexisting Densities from a Two-Phase Molecular Dynamics Simulation by Voronoi Tessellations, Jared T. Fern, David J. Keffer, and William V. Steele

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Vapor−Liquid Equilibrium of Ethanol by Molecular Dynamics Simulation and Voronoi Tessellation, Jared T. Fern, David J. Keffer, and William V. Steele

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Comparison of Rheological Properties of Short-chain Perfluoropolyethers through Simulation and Experiment, B. Jiang, N. J. Crawford, David J. Keffer, B. J. Edwards, and J. L. Adcock

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Using Multiple-Mode Models for Fitting and Predicting the Rheological Properties of Polymeric Melts. Part II. Single and Double Step- Strain Flows, B. Jiang, P. A. Kamerkar, David J. Keffer, and B. J. Edwards

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A Comparison between Entropies of Aromatic Compounds from Quantum Mechanical Calculations and Experiment, Mohamad H. Kassaee, David J. Keffer, and William V. Steele

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Theoretical Calculation of Thermodynamic Properties of Naphthalene, Methylnaphthalenes, and Dimethylnaphthalenes, Mohamad H. Kassaee, David J. Keffer, and William V. Steele

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Absorbing Boundary Conditions for Molecular Dynamics and Multiscale Modeling, David J. Keffer, S. Namilae, D. M. Nicholson, P.K. V.V. Nukala, C. Y. Gao, and Y. N. Osetsky

Submissions from 2006

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Estimation and Analysis of the Rheological Properties of a Perfluoropolyether through Molecular Dynamics Simulation, Bangwu Jiang, David J. Keffer, and Brian J. Edwards

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A Generalized Hamiltonian-Based Algorithm for Rigorous Equilibrium Molecular Dynamics Simulation in the Isobaric-Isothermal Ensemble, David J. Keffer, C. Baig, P. Adhangale, and B. J. Edwards

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Rheological and Structural Studies of Linear Polyethylene Melts under Planar Elongational Flow Using Nonequilibrium Molecular Dynamics Simulations, David J. Keffer, C. Baig, B. J. Edwards, H. D. Cochran, and V. A. Harmandaris

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A Comparison of Simple Rheological Models and Simulation Data of N-hexadecane under Shear and Elongational Flows, David J. Keffer, C. Baig, B. Jiang, B. J. Edwards, and H. D. Cochran

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A Validation of the p-SLLOD Equations of Motion for Homogeneous Steady-state Flows, David J. Keffer, B. J. Edwards, and C. Baig

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Structure Formation under Steady-State Isothermal Planar Elongational Flow of n-Eicosane: A Comparison between Simulation and Experiment, David J. Keffer, T. C. Ionescu, C. Baig, B. J. Edwards, and A. Habenschuss

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Influence of Aqueous/Solid Interactions on Organic Droplet Shape in Liquid/Liquid/Solid Systems, S. A. Morton, David J. Keffer, and R. M. Counce

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Surfactant and Electric Field Strength Effects on Surface Tension at Liquid/Liquid/Solid Interfaces, Johanna M. Santiago, David J. Keffer, and Robert M. Counce

Submissions from 2005

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Using Multiple-mode Models for Fitting and Predicting the Rheological Properties of Polymeric Melts, B. Jiang, P. A. Kamerkar, David J. Keffer, and B. J. Edwards

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Shear Thickening in Dilute Polymer Solutions: Transient Analysis, P. A. Kamerkar, B. J. Edwards, David J. Keffer, and C. W. Reneau

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A Proper Approach for Nonequilibrium Molecular Dynamics Simulations of Planar Elongational Flow, David J. Keffer, C. Baig, B. J. Edwards, and H. D. Cochran

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Rheological and Structural Studies of Liquid Decane, Hexadecane, and Tetracosane under Planar Elongational Flow Using Nonequilibrium Molecular-dynamics Simulations, David J. Keffer, C. Baig, B. J. Edwards, and H. D. Cochran

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An Examination of the Validity of Nonequilibrium Molecular-dynamics Simulation Algorithms for Arbitrary Steady-state Flows, David J. Keffer, Brian J. Edwards, and Chunggi Baig

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On the Relationship between Fickian Diffusivities at the Continuum and Molecular Levels, David J. Keffer, Carrie Y. Gao, and Brian J. Edwards

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Behavior of Oil Droplets on an Electrified Solid Metal Surface Immersed in Ionic Surfactant Solutions, S. A. Morton, David J. Keffer, R. M. Counce, and D. W. DePaoli

Submissions from 2004

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Obtaining Transport Diffusion Coefficients from Self-diffusion Coefficients in Nanoporous Adsorption Systems, Parag Adhangale and David J. Keffer

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A Test Case for Predicting the Rheological Properties of Polymeric Liquids: the Multiple Coupled Maxwell Modes Model, B. Jiang, P. Kamerkar, David J. Keffer, and B. J. Edwards

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Agreement between Analytical Theory and Molecular Dynamics Simulation for Adsorption and Diffusion in Crystalline Nanoporous Materials, Mithun Kamat, Weijing Dang, and David J. Keffer

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The Composition Dependence of Self and Transport Diffusivities from Molecular Dynamics Simulations, David J. Keffer and Parag Adhangale

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Determination of Statistically Reliable Transport Diffusivities from Molecular Dynamics Simulation, David J. Keffer, Brian J. Edwards, and Parag Adhangale

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Thermodynamic Method for Prediction of Surfactant Modified Oil Droplet Contact Angle, Samuel A. Morton, David J. Keffer, R. M. Counce, D. W. DePaoli, and M. Z.-C. Hu

Submissions from 2003

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Exploiting Single-File Motion in One-Dimensional Nanoporous Materials for Hydrocarbon Separation, Parag Adhangale and David J. Keffer

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Modeling Shear Thickening in Dilute Polymer Solutions: Temperature, Concentration, and Molecular Weight Dependencies, B. Jiang, David J. Keffer, B. J. Edwards, and J. N. Allred

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An Analytical Theory for Diffusion of Fluids in Crystalline Nanoporous Materials, Mithun Kamat and David J. Keffer

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Using Molecular-Level Simulations to Determine Diffusivities in the Classroom, David J. Keffer, Austin Newman, and Parag Adhangale

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Computational Chemistry for Molecular Electronics, P. S. Krstic, D. J. Dean, X. G. Zhang, David J. Keffer, Y. S. Leng, P. T. Cummings, and J. C. Wells

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Structure and Dynamics of a Benzenedithiol Monolayer on a Au(111) Surface, Yongsheng Leng, David J. Keffer, and Peter T. Cummings

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Thermodynamic Model for the Prediction of Contact Angles of Oil Droplets on Solid Surfaces in SDS Solutions, S. A. Morton, David J. Keffer, R. M. Counce, D. W. DePaoli, and M. Z-C. Hu

Submissions from 2002

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A Grand Canonical Monte Carlo Study of the Adsorption of Methane, Ethane, and Their Mixtures in One-Dimensional Nanoporous Materials, Parag Adhangale and David J. Keffer

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Single-file Motion of Polyatomic Molecules in One-dimensional Nanoporous Materials, Parag Adhangale and David J. Keffer

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An Examination of the Shear-Thickening Behavior of High-Molecular-Weight Polymers Dissolved in Low-Viscosity Newtonian Solvents, B. J. Edwards, David J. Keffer, and C. W. Reneau

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A Generalized Analytical Theory for Adsorption of Fluids in Nanoporous Materials, Mithun R. Kamat and David J. Keffer

Submissions from 2001

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Computer Modeling in the Undergraduate Unit Operations Laboratory, David J. Keffer

Submissions from 2000

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Efficient Parallel Algorithms for Molecular Dynamics Simulations using Variable Charge Transfer Electrostatic Potentials, David J. Keffer and J. W. Mintmire

Submissions from 1999

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The Temperature Dependence of Single-File Separation Mechanisms in Onedimensional Nanoporous Materials, David J. Keffer

Submissions from 1996

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Evidence of Single-file Diffusion in Zeolites, V. Gupta, S. S. Nivarthi, David J. Keffer, A. V. McCormick, and H. T. Davis

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The Effect of Nanopore Shape on the Structure and Isotherms of Adsorbed Fluids, David J. Keffer, H. Ted Davis, and Alon V. McCormick

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Unidirectional and Single-file Diffusion in AlPO4-5: Molecular Dynamics Investigations, David J. Keffer, Alon V. McCormick, and H. Ted Davis