Follow


Submissions from 2013

PDF

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

PDF

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

PDF

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

PDF

The Sustainability of Coffee Brewing, Richard F Simmerman

Submissions from 2011

Link

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

Link

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

Submissions from 2010

Link

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

Link

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

Link

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

Link

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

Link

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

Link

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

Link

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

Link

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

Link

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

Link

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

Link

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

Link

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

Link

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

Link

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

Link

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

PDF

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

Link

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

Link

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

Link

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

Submissions from 2009

PDF

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

PDF

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

Link

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

Link

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

PDF

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

Link

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

PDF

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

Link

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

Link

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

Link

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

PDF

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

PDF

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

Link

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

Link

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

Link

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

PDF

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

Link

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

Link

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

Link

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

Link

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

Link

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

Link

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

Link

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

Link

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

Link

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

Link

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

Link

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

Link

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

Link

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

Link

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

PDF

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 2003

Link

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

Link

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

Link

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

PDF

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

Link

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

Link

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

Link

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 2001

Link

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

Submissions from 1996

Link

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

Link

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

Link

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