Submissions from 2013
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
Supercomputer Design: An Initial Effort to Capture the Environmental, Economic, and Societal Impacts, Marshall T. McDonnell
Astaxanthin: A Comparative Case of Synthetic VS. Natural Production, Khoa Dang Nguyen
Submissions from 2011
Parallelization of null space algorithm for the computation of metabolic pathways, Dimitrije Jevremovic, Cong T. Trinh, Friedrich Srienc, Daniel Boley, and Carlos Sosa
Redesigning Escherichia coli metabolism for anaerobic production of isobutanol, Cong T. Trinh, Jonhnny Li, Harvey Blanch, and Douglas Clark
Submissions from 2010
On Algebraic Properties of Extreme Pathways in Metabolic Networks, Dimitrije Jevremovic, Cong T. Trinh, and Daniel Boley
Absorption and Diffusion in Nanoporous Materials, David J. Keffer, Parag Adhangale, and Weijing Dang
Polymer Physics from NEMD, David J. Keffer, Chunggi Baig, Jun Mo Kim, and Computational Materials Research Group
Metal and Metal Oxide Nanoparticles, David J. Keffer and Computational Materials Research Group
Miscellaneous Simulation Movies, David J. Keffer and Computational Materials Research Group
Molecular Design of Lubricants, David J. Keffer and Computational Materials Research Group
Molecular Simulation Images - Self-Assembled Monolayers, David J. Keffer and Computational Materials Research Group
Nanoporous Metal Porphyrin Frameworks (MPFs), David J. Keffer and Computational Materials Research Group
Nanostructure of Hydrated Proton Exchange Membranes for Hydrogen-based Fuel Cells, David J. Keffer and Computational Materials Research Group
Smart Nanoporous Adsorbents, David J. Keffer and Computational Materials Research Group
Two-Phase Equilibrium Molecular Dynamics of Vapor-Liquid Equilibrium, David J. Keffer and Computational Materials Research Group
Dynamics of Individual Molecules of Linear Polyethylene Liquids under Shear: Atomistic Simulation and Comparison with a Free-draining Bead-rod Chain, David J. Keffer, J. M. Kim, B. J. Edwards, and B. Khomami
Molecular Simulation of Polymetric Precursors, David J. Keffer, Simi Petrovan, Qifei Wang, and Computational Materials Research Group
Proton Transport, David J. Keffer, Myvizhi Esai Selvan, and Computational Materials Research Group
Reactive Molecular Dynamics, David J. Keffer, Myvizhi Esai Selvan, Jun Mo Kim, and Computational Materials Research Group
Normal Vibrational Modes of Aromatic Compounds, David J. Keffer, Bill Steele, and Computational Materials Research Group
Molecular Dynamics Simulation of Poly(ethylene terephthalate) Oligomers, David J. Keffer, Qifei Wang, Simioan Petrovan, and J. Brock Thomas
Dynamics of Individual Molecules of Linear Polyethylene Liquids under Shear: Atomistic Simulation and Comparison with a Free-draining Bead-rod Chain, David Keffer, J. M. Kim, B. J. Edwards, and B. Khomami
Elucidating Mechanisms of Solvent Toxicity in ethanologenic Escherichia coli, Cong T. Trinh, Sarah Huffer, Melinda Clark, Harvey Blanch, and Douglas Clark
Rational design and construction of an efficient E. coli for production of diapolycopendioic acid, Pornkamol Unrean, Cong T. Trinh, and Friedrich Srienc
Submissions from 2009
SELF-CONSISTENT MULTISCALE MODELING IN THE PRESENCE OF INHOMOGENEOUS FIELDS, David Keffer
Self-Consistent Multiscale Modeling in the Presence of Inhomogeneous Fields, David Keffer
Effects of Ultramicroelectrode Dimensions on the Electropolymerization of Polypyrrole, David J. Keffer, Benjamin J. Fletcher, Jared T. Fern, Kevin Rhodes, Timothy E. McKnight, Jason D. Fowlkes, Scott T. Retterer, Michael L. Simpson, and Mitchel J. Doktycz
A Reactive Molecular Dynamics Study of the Thermal Decomposition of Perfluorodimethyl Ether, David J. Keffer, Bangwu Jiang, Myvizhi Esai Selvan, and Brian J. Edwards
Single-chain Dynamics of Linear Polyethylene Liquids under Shear Flow, David J. Keffer, J. M. Kim, B. J. Edwards, and B. Khomami
Molecular Simulations of Adsorption and Diffusion of RDX in IRMOF-1, David J. Keffer, Ruichang Xiong, Jared T. Fern, Miguel Fuentes-Cabrera, and Donald M. Nicholson
Metabolic Engineering of Escherichia coli for Efficient Conversion of Glycerol into Ethanol, Cong T. Trinh and Friedrich Srienc
Metabolic Pathway Analysis: A Useful Tool for Characterizing Cellular Metabolism, Cong T. Trinh, Aaron P. Wlaschin, and Friedrich Srienc
Submissions from 2008
Energetic and Entropic Elasticity of Nonisothermal Flowing Polymers: Experiment, Theory, and Simulation, David Keffer, T. C. Ionescu, B. J. Edwards, and V. G. Mavrantzas
Atomistic Simulation of Energetic and Entropic Elasticity in Short-chain Polyethylenes, David Keffer, T. C. Ionescu, V. G. Mavrantzas, and B. J. Edwards
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
Comparison of the Hydration and Diffusion of Protons in Perfluorosulfonic Acid Membranes with Molecular Dynamics Simulations, David J. Keffer, Shengting Cui, Junwu Liu, Myvizhi Esai Selvan, Stephen J. Paddison, and Brian J. Edwards
A Multiscale Modeling Demonstration Based on the Pair Correlation Function, David J. Keffer, Carrie Y. Gao, Donald M. Nicholson, and Brian J. Edwards
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
Atomistic Simulation of Energetic and Entropic Elasticity in Short-chain Polyethylenes, David J. Keffer, T. C. Ionescu, V. G. Mavrantzas, and B. J. Edwards
A Quantum Mechanical Study of the Decomposition of CF3OCF3 and CF3CF2OCF2CF3 in the Presence of AlF3, David J. Keffer, Bangwu Jiang, and Brian J. Edwards
Comparison of Perfluoropolyethers and N-alkanes under Shear via Nonequilibrium Molecular Dynamics Simulation, David J. Keffer, B. Jiang, J. M. Kim, and B. J. Edwards
Visualization of Conformational Changes of Linear Short-chain Polyethylenes under Shear and Elongational Flows, David J. Keffer, J. M. Kim, and B. J. Edwards
Rheological and Entanglement Characteristics of Linear-chain Polyethylene Liquids in Planar Couette and Planar Elongational Flows, David J. Keffer, J. M. Kim, M. Kroger, and B. J. Edwards
Molecular-Level Investigation of Critical Gap Size between Catalyst Particles and Electrolyte in Hydrogen Proton Exchange Membrane Fuel Cells, David J. Keffer, J. Liu, and S. Cui
Molecular-Level Modeling of the Structure and Wetting of Electrode/Electrolyte Interfaces in Hydrogen Fuel Cells, David J. Keffer, Junwu Liu, Myvizhi Esai Selvan, Shengting Cui, Brian J. Edwards, and William V. Steele
Effect of Low Concentration Salt on Organic Contact Angle in Ionic Surfactant Solutions: Insight from Theory and Experiment, David J. Keffer, S. A. Morton, A. N. Davis, and R. M. Counce
Molecular Dynamics Study of Structure and Transport of Water and Hydronium Ions at the Membrane/Vapor Interface of Nafion, David J. Keffer, Myvizhi Esai Selvan, Junwu Liu, Shengting Cui, Brian J. Edwards, and William V. Steele
Submissions from 2007
A Molecular Dynamics Study of the Stress–optical Behavior of a Linear Short-chain Polyethylene Melt under Shear, David J. Keffer, Chunggi Baig, and Brian J. Edwards
A Molecular Dynamics Study of a Nafion Polyelectrolyte Membrane and the Aqueous Phase Structure for Proton Transport, David J. Keffer, Shengting Cui, Junwu Liu, Myvizhi Esai Selvan, Brian J. Edwards, and William V. Steele
Measuring Coexisting Densities from a Two-Phase Molecular Dynamics Simulation by Voronoi Tessellations, David J. Keffer, Jared T. Fern, and William V. Steele
Vapor−Liquid Equilibrium of Ethanol by Molecular Dynamics Simulation and Voronoi Tessellation, David J. Keffer, Jared T. Fern, and William V. Steele
Comparison of Rheological Properties of Short-chain Perfluoropolyethers through Simulation and Experiment, David J. Keffer, B. Jiang, N. J. Crawford, B. J. Edwards, and J. L. Adcock
Using Multiple-Mode Models for Fitting and Predicting the Rheological Properties of Polymeric Melts. Part II. Single and Double Step- Strain Flows, David J. Keffer, B. Jiang, P. A. Kamerkar, and B. J. Edwards
A Comparison between Entropies of Aromatic Compounds from Quantum Mechanical Calculations and Experiment, David J. Keffer, Mohamad H. Kassaee, and William V. Steele
Theoretical Calculation of Thermodynamic Properties of Naphthalene, Methylnaphthalenes, and Dimethylnaphthalenes, David J. Keffer, Mohamad H. Kassaee, and William V. Steele
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
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
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
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
A Validation of the p-SLLOD Equations of Motion for Homogeneous Steady-state Flows, David J. Keffer, B. J. Edwards, and C. Baig
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
Estimation and Analysis of the Rheological Properties of a Perfluoropolyether through Molecular Dynamics Simulation, David J. Keffer, Bangwu Jiang, and Brian J. Edwards
Influence of Aqueous/Solid Interactions on Organic Droplet Shape in Liquid/Liquid/Solid Systems, David J. Keffer, S. A. Morton, and R. M. Counce
Surfactant and Electric Field Strength Effects on Surface Tension at Liquid/Liquid/Solid Interfaces, David J. Keffer, Johanna M. Santiago, and Robert M. Counce
Submissions from 2005
A Proper Approach for Nonequilibrium Molecular Dynamics Simulations of Planar Elongational Flow, David J. Keffer, C. Baig, B. J. Edwards, and H. D. Cochran
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
Using Multiple-mode Models for Fitting and Predicting the Rheological Properties of Polymeric Melts, David J. Keffer, B. J. Edwards, P. A. Kamerkar, and B. Jiang
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
On the Relationship between Fickian Diffusivities at the Continuum and Molecular Levels, David J. Keffer, Carrie Y. Gao, and Brian J. Edwards
Shear Thickening in Dilute Polymer Solutions: Transient Analysis, David J. Keffer, P. A. Kamerkar, B. J. Edwards, and C. W. Reneau
Behavior of Oil Droplets on an Electrified Solid Metal Surface Immersed in Ionic Surfactant Solutions, David J. Keffer, S. A. Morton, R. M. Counce, and D. W. DePaoli
Submissions from 2004
Obtaining Transport Diffusion Coefficients from Self-diffusion Coefficients in Nanoporous Adsorption Systems, David J. Keffer and Parag Adhangale
The Composition Dependence of Self and Transport Diffusivities from Molecular Dynamics Simulations, David J. Keffer and Parag Adhangale
Determination of Statistically Reliable Transport Diffusivities from Molecular Dynamics Simulation, David J. Keffer, Brian J. Edwards, and Parag Adhangale
A Test Case for Predicting the Rheological Properties of Polymeric Liquids: the Multiple Coupled Maxwell Modes Model, David J. Keffer, B. Jiang, P. Kamerkar, and B. J. Edwards
Agreement between Analytical Theory and Molecular Dynamics Simulation for Adsorption and Diffusion in Crystalline Nanoporous Materials, David J. Keffer, Mithun Kamat, and Weijing Dang
Thermodynamic Method for Prediction of Surfactant Modified Oil Droplet Contact Angle, David J. Keffer, Samuel A. Morton, R. M. Counce, D. W. DePaoli, and M. Z.-C. Hu
Submissions from 2003
Exploiting Single-File Motion in One-Dimensional Nanoporous Materials for Hydrocarbon Separation, David J. Keffer and Parag Adhangale
Modeling Shear Thickening in Dilute Polymer Solutions: Temperature, Concentration, and Molecular Weight Dependencies, David J. Keffer, B. Jiang, B. J. Edwards, and J. N. Allred
An Analytical Theory for Diffusion of Fluids in Crystalline Nanoporous Materials, David J. Keffer and Mithun Kamat
Computational Chemistry for Molecular Electronics, David J. Keffer, P. S. Krstic, D. J. Dean, X. G. Zhang, Y. S. Leng, P. T. Cummings, and J. C. Wells
Structure and Dynamics of a Benzenedithiol Monolayer on a Au(111) Surface, David J. Keffer, Yongsheng Leng, and Peter T. Cummings
Thermodynamic Model for the Prediction of Contact Angles of Oil Droplets on Solid Surfaces in SDS Solutions, David J. Keffer, S. A. Morton, R. M. Counce, D. W. DePaoli, and M. Z-C. Hu
Using Molecular-Level Simulations to Determine Diffusivities in the Classroom, David J. Keffer, Austin Newman, and Parag Adhangale
Submissions from 2002
A Grand Canonical Monte Carlo Study of the Adsorption of Methane, Ethane, and Their Mixtures in One-Dimensional Nanoporous Materials, David J. Keffer and Parag Adhangale
Single-file Motion of Polyatomic Molecules in One-dimensional Nanoporous Materials, David J. Keffer and Parag Adhangale
An Examination of the Shear-Thickening Behavior of High-Molecular-Weight Polymers Dissolved in Low-Viscosity Newtonian Solvents, David J. Keffer, B. J. Edwards, and C. W. Reneau
A Generalized Analytical Theory for Adsorption of Fluids in Nanoporous Materials, David J. Keffer and Mithun R. Kamat
Submissions from 2001
Computer Modeling in the Undergraduate Unit Operations Laboratory, David J. Keffer
Submissions from 2000
Efficient Parallel Algorithms for Molecular Dynamics Simulations using Variable Charge Transfer Electrostatic Potentials, David J. Keffer and J. W. Mintmire
Submissions from 1999
The Temperature Dependence of Single-File Separation Mechanisms in Onedimensional Nanoporous Materials, David J. Keffer
Submissions from 1996
The Effect of Nanopore Shape on the Structure and Isotherms of Adsorbed Fluids, David J. Keffer, H. Ted Davis, and Alon V. McCormick
Unidirectional and Single-file Diffusion in AlPO4-5: Molecular Dynamics Investigations, David J. Keffer, Alon V. McCormick, and H. Ted Davis
Evidence of Single-file Diffusion in Zeolites, David J. Keffer, A. V. McCormick, H. T. Davis, V. Gupta, and S. S. Nivarthi