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David J. Keffer



Dr. Keffer earned his bachelor’s degree in Chemical Engineering from the University of Florida in 1992, and his Ph.D. in Chemical Engineering from the University of Minnesota in 1996.  His dissertation research included molecular simulation of adsorption and diffusion in zeolites and other nanoporous materials.  In 1996-7, Dr. Keffer worked as a postdoctoral research fellow at the United States Naval Research Laboratory in Washington DC, where he used molecular level simulation to study dynamic charge distributions in alumina under deformation on massively parallel computers.  In 1998, Dr. Keffer joined the faculty in the Chemical Engineering Department at the University of Tennessee, Knoxville.  At UT, Dr. Keffer has taught undergraduate and graduate courses in applied mathematics, heat and mass transport, and molecular simulation.  He established and co-leads the UT Computational Materials Research Group, which uses multiscale materials modeling to develop a fundamental understanding of structure/property relationships in nanostructured materials.  These computational tools have been applied to study (i) polymers under flow, (ii) proton transport in fuel cells, (iii) lubricant design, (iv) reactive molecular dynamics, (v) sensors for explosive materials, and a variety of other topics.  Dr. Keffer has authored or co-authored over 60 technical papers in archival, peer-reviewed journals and has contributed to over 90 technical presentations at national and international conferences.


UT Computational Materials Research Group (

• Research Topics

• Molecular Simulation Animations


Ph.D., University of Minnesota: Multiscale materials modeling with applications in fuel cells, nanoporous materials, polymers, explosive sensors, etc.

Professional Service

AIChE Member

Awards and Recognitions

2008 The University of TN College of Engineering Research Fellow Award 
2008 Allen & Hosell Engineering Faculty Award 
2006 The University of TN College of Engineering Research Fellow Award
2003 Professional Development Award, UTK
2003 Chemical Engineering Award of Excellence, UTK


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.

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.

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.

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.

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.

Contact Information

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