David J. Keffer - Publications

Affiliations: 
The University of Tennessee, Knoxville, TN, United States 
Area:
Chemical Engineering
Website:
https://mse.utk.edu/people/david-j-keffer/

40 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Cladek BR, Everett SM, McDonnell MT, Tucker MG, Keffer DJ, Rawn CJ. Local structure and distortions of mixed methane-carbon dioxide hydrates. Communications Chemistry. 4: 6. PMID 36697523 DOI: 10.1038/s42004-020-00441-7  0.687
2021 Nicholson DM, Gao CY, McDonnell MT, Sluss CC, Keffer DJ. Entropy Pair Functional Theory: Direct Entropy Evaluation Spanning Phase Transitions. Entropy (Basel, Switzerland). 23. PMID 33671461 DOI: 10.3390/e23020234  0.692
2019 Cladek BR, Everett SM, McDonnell MT, Tucker MG, Keffer DJ, Rawn CJ. Molecular Rotational Dynamics in Mixed CH4–CO2 Hydrates: Insights from Molecular Dynamics Simulations The Journal of Physical Chemistry C. 123: 26251-26262. DOI: 10.1021/Acs.Jpcc.9B06242  0.713
2018 McDonnell MT, Keffer DJ. Reactive molecular dynamics simulations of an excess proton in polyethylene glycol-water solutions Molecular Simulation. 45: 381-393. DOI: 10.1080/08927022.2018.1557328  0.698
2018 Cladek BR, Everett SM, McDonnell MT, Tucker MG, Keffer DJ, Rawn CJ. Guest–Host Interactions in Mixed CH4–CO2 Hydrates: Insights from Molecular Dynamics Simulations The Journal of Physical Chemistry C. 122: 19575-19583. DOI: 10.1021/Acs.Jpcc.8B05228  0.705
2017 McNutt NW, McDonnell MT, Rios O, Keffer DJ. Li-ion Localization and Energetics as a Function of Anode Structure. Acs Applied Materials & Interfaces. PMID 28106979 DOI: 10.1021/Acsami.6B13748  0.685
2016 McDonnell MT, Greeley DA, Kit KM, Keffer DJ. Molecular Dynamics Simulations of Hydration Effects on Solvation, Diffusivity, and Permeability in Chitosan/Chitin Films. The Journal of Physical Chemistry. B. PMID 27487964 DOI: 10.1021/Acs.Jpcb.6B05999  0.728
2016 McDonnell MT, Xu H, Keffer DJ. Ab Initio Molecular Dynamics Simulations of an Excess Proton in a Triethylene Glycol-Water Solution: Solvation Structure, Mechanism and Kinetics. The Journal of Physical Chemistry. B. PMID 27218455 DOI: 10.1021/Acs.Jpcb.6B02445  0.696
2015 Deng S, Hassan MK, Nalawade A, Perry KA, More KL, Mauritz KA, McDonnell MT, Keffer DJ, Mays JW. High temperature proton exchange membranes with enhanced proton conductivities at low humidity and high temperature based on polymer blends and block copolymers of poly(1,3-cyclohexadiene) and poly(ethylene glycol) Polymer (United Kingdom). 77: 208-217. DOI: 10.1016/J.Polymer.2015.09.033  0.68
2013 McDonnell MT, Keffer DJ. Intrinsic relationships between proton conductivity and nanopore size and functionalization Microporous and Mesoporous Materials. 177: 17-24. DOI: 10.1016/J.Micromeso.2013.04.007  0.685
2009 Jiang B, Selvan ME, Keffer DJ, Edwards BJ. A reactive molecular dynamics study of the thermal decomposition of perfluorodimethyl ether. The Journal of Physical Chemistry. B. 113: 13670-7. PMID 19366251 DOI: 10.1021/Jp811151M  0.549
2009 Xiong R, Fern JT, Keffer DJ, Fuentes-Cabrera M, Nicholson DM. Molecular simulations of adsorption and diffusion of RDX in IRMOF-1 Molecular Simulation. 35: 910-919. DOI: 10.1080/08927020902818013  0.322
2008 Jiang B, Keffer DJ, Edwards BJ. A quantum mechanical study of the decomposition of CF3OCF3 and CF3CF2OCF2CF3 in the presence of AlF3. The Journal of Physical Chemistry. A. 112: 2604-9. PMID 18278884 DOI: 10.1021/Jp0768017  0.494
2008 Ionescu TC, Edwards BJ, Keffer DJ, Mavrantzas VG. Energetic and entropic elasticity of nonisothermal flowing polymers: Experiment, theory, and simulation Journal of Rheology. 52: 105-140. DOI: 10.1122/1.2798235  0.312
2008 Jiang B, Kim J, Keffer D, Edwards B. Comparison of perfluoropolyethers andn-alkanes under shear via nonequilibrium molecular dynamics simulation Molecular Simulation. 34: 231-242. DOI: 10.1080/08927020801993362  0.561
2008 Keffer DJ, Baig C, Adhangale P, Edwards BJ. A generalized Hamiltonian-based algorithm for rigorous equilibrium molecular dynamics simulation in the canonical ensemble Journal of Non-Newtonian Fluid Mechanics. 152: 129-139. DOI: 10.1016/J.Jnnfm.2007.10.004  0.752
2007 Jiang B, Crawford NJ, Keffer DJ, Edwards BJ, Adcock JL. Comparison of rheological properties of short-chain perfluoropolyethers through simulation and experiment Molecular Simulation. 33: 871-878. DOI: 10.1080/08927020701275035  0.53
2007 Jiang B, Kamerkar PA, Keffer DJ, Edwards BJ. Using multiple-mode models for fitting and predicting the rheological properties of polymeric melts. II. Single and double step-strain flows Journal of Applied Polymer Science. 105: 2884-2892. DOI: 10.1002/App.26334  0.479
2006 Baig C, Jiang B, Edwards BJ, Keffer DJ, Cochran HD. A comparison of simple rheological models and simulation data of n-hexadecane under shear and elongational flows Journal of Rheology. 50: 625-640. DOI: 10.1122/1.2240308  0.536
2006 Keffer DJ, Baig C, Adhangale P, Edwards BJ. A generalized Hamiltonian-based algorithm for rigorous equilibrium molecular dynamics simulation in the isobaric–isothermal ensemble Molecular Simulation. 32: 345-356. DOI: 10.1080/08927020600684345  0.744
2006 Jiang B, Keffer DJ, Edwards BJ. Estimation and analysis of the rheological properties of a perfluoropolyether through molecular dynamics simulation Journal of Fluorine Chemistry. 127: 787-795. DOI: 10.1016/J.Jfluchem.2006.02.011  0.54
2005 Keffer DJ, Gao CY, Edwards BJ. On the relationship between Fickian diffusivities at the continuum and molecular levels. The Journal of Physical Chemistry. B. 109: 5279-88. PMID 16863195 DOI: 10.1021/Jp0446635  0.321
2005 Baig C, Edwards BJ, Keffer DJ, Cochran HD. Rheological and structural studies of liquid decane, hexadecane, and tetracosane under planar elongational flow using nonequilibrium molecular-dynamics simulations. The Journal of Chemical Physics. 122: 184906. PMID 15918764 DOI: 10.1063/1.1897373  0.323
2005 Baig C, Edwards BJ, Keffer DJ, Cochran HD. A proper approach for nonequilibrium molecular dynamics simulations of planar elongational flow. The Journal of Chemical Physics. 122: 114103. PMID 15836197 DOI: 10.1063/1.1819869  0.317
2005 Jiang B, Kamerkar PA, Keffer DJ, Edwards BJ. Using multiple-mode models for fitting and predicting rheological properties of polymeric melts Journal of Applied Polymer Science. 99: 405-423. DOI: 10.1002/App.22486  0.487
2004 Adhangale P, Keffer DJ. Obtaining transport diffusion coefficients from self-diffusion coefficients in nanoporous adsorption systems Molecular Physics. 102: 471-483. DOI: 10.1080/00268970410001675563  0.778
2004 Kamat M, Dang W, Keffer D. Agreement between Analytical Theory and Molecular Dynamics Simulation for Adsorption and Diffusion in Crystalline Nanoporous Materials The Journal of Physical Chemistry B. 108: 376-386. DOI: 10.1021/JP035745G  0.32
2004 Jiang B, Kamerkar P, Keffer D, Edwards B. A test case for predicting the rheological properties of polymeric liquids: the multiple coupled Maxwell modes model Journal of Non-Newtonian Fluid Mechanics. 120: 11-32. DOI: 10.1016/J.Jnnfm.2004.02.007  0.482
2004 Keffer DJ, Edwards BJ, Adhangale P. Determination of statistically reliable transport diffusivities from molecular dynamics simulation Journal of Non-Newtonian Fluid Mechanics. 120: 41-53. DOI: 10.1016/J.Jnnfm.2004.01.014  0.78
2004 KEFFER D, ADHANGALE P. The composition dependence of self and transport diffusivities from molecular dynamics simulations Chemical Engineering Journal. 100: 51-69. DOI: 10.1016/J.Cej.2003.11.028  0.783
2003 Adhangale P, Keffer D. Exploiting Single-File Motion in One-Dimensional Nanoporous Materials for Hydrocarbon Separation Separation Science and Technology. 38: 977-998. DOI: 10.1081/Ss-120018119  0.774
2003 Jiang B, Keffer DJ, Edwards BJ, Allred JN. Modeling shear thickening in dilute polymer solutions: Temperature, concentration, and molecular weight dependencies Journal of Applied Polymer Science. 90: 2997-3011. DOI: 10.1002/App.12950  0.501
2002 ADHANGALE P, KEFFER D. Single-file motion of polyatomic molecules in one-dimensional nanoporous materials Molecular Physics. 100: 2727-2733. DOI: 10.1080/00268970210133224  0.782
2002 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. 18: 10455-10461. DOI: 10.1021/La020228V  0.765
1996 Gupta V, Nivarthi SS, Keffer D, McCormick AV, Davis HT. Evidence of single-file diffusion in zeolites. Science (New York, N.Y.). 274: 164. PMID 17847219 DOI: 10.1126/science.274.5285.164  0.628
1996 Keffer D, Gupta V, Kim D, Lenz E, Davis HT, McCormick AV. A compendium of potential energy maps of zeolites and molecular sieves. Journal of Molecular Graphics. 14: 108-16, 100-4. PMID 8835777 DOI: 10.1016/0263-7855(96)00040-9  0.674
1996 Keffer D, Mccormick AV, Davis HT. Unidirectional and single-file diffusion in AIPO4-5: Molecular dynamics investigations Molecular Physics. 87: 367-387. DOI: 10.1080/00268979600100241  0.663
1996 Keffer D, McCormick AV, Davis HT. Diffusion and Percolation on Zeolite Sorption Lattices The Journal of Physical Chemistry. 100: 967-973. DOI: 10.1021/Jp952039+  0.531
1996 Keffer D, Davis HT, McCormick AV. Effect of loading and nanopore shape on binary adsorption selectivity Journal of Physical Chemistry. 100: 638-645. DOI: 10.1021/Jp951875G  0.565
1996 Keffer D, Davis HT, McCormick AV. The effect of nanopore shape on the structure and isotherms of adsorbed fluids Adsorption. 2: 9-21. DOI: 10.1007/Bf00127094  0.635
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