D. Keffer

发表

Lithium diffusion at Si-C interfaces in silicon-graphene composites

O. Rios, Khorgolkhuu Odbadrakh, N. W. Mcnutt, 2014 .

Hierarchical Lignin-Based Carbon Matrix and Carbon Dot Composite Electrodes for High-Performance Supercapacitors

T. Zawodzinski, D. Harper, S. Dai, 2021, ACS omega.

Methane and carbon dioxide adsorption and diffusion in amorphous, metal-decorated nanoporous silica

Nethika S. Suraweera, D. Keffer, A. Albert, 2014 .

A compendium of potential energy maps of zeolites and molecular sieves.

H. Davis, D. Keffer, V. Gupta, 1996, Journal of molecular graphics.

Hydrogen adsorption and diffusion in amorphous, metal-decorated nanoporous silica

Nethika S. Suraweera, D. Keffer, A. Albert, 2014 .

Nanoparticle adhesion in proton exchange membrane fuel cell electrodes

D. Joy, D. Keffer, Qianping He, 2013 .

Local Structure Analysis and Modelling of Lignin‐Based Carbon Composites through the Hierarchical Decomposition of the Radial Distribution Function

D. Harper, D. Keffer, V. García-Negrón, 2022, ChemistryOpen.

On the relationship between the structure of metal–organic frameworks and the adsorption and diffusion of hydrogen

Nethika S. Suraweera, D. Nicholson, D. Keffer, 2011 .

A generalized Hamiltonian-based algorithm for rigorous equilibrium molecular dynamics simulation in the canonical ensemble

B. Edwards, D. Keffer, C. Baig, 2008 .

Entropy-driven structure and dynamics in carbon nanocrystallites

O. Rios, N. W. Mcnutt, D. Keffer, 2014, Journal of Nanoparticle Research.

Molecular Dynamics Simulations of Hydration Effects on Solvation, Diffusivity, and Permeability in Chitosan/Chitin Films.

K. Kit, D. Keffer, M. McDonnell, 2016, The journal of physical chemistry. B.

Single-file motion of polyatomic molecules in one-dimensional nanoporous materials

D. Keffer, P. Adhangale, 2002 .

Molecular-Level Modeling of the Structure and Proton Transport within the Membrane Electrode Assembly of Hydrogen Proton Exchange Membrane Fuel Cells

D. Keffer, M. Selvan, 2010 .

Li-Ion Localization and Energetics as a Function of Anode Structure.

O. Rios, N. W. Mcnutt, D. Keffer, 2017, ACS applied materials & interfaces.

Structural analysis of lignin-derived carbon composite anodes

T. Proffen, O. Rios, N. W. Mcnutt, 2014 .

Efficient parallel algorithms for molecular dynamics simulations using variable charge transfer electrostatic potentials

J. Mintmire, D. Keffer, 2000 .

Proton transport in water confined in carbon nanotubes: a reactive molecular dynamics study

S. Paddison, D. Keffer, M. Selvan, 2010 .

Development of Nanocrystalline Graphite from Lignin Sources

J. Ilavsky, D. Harper, D. Keffer, 2022, ACS Sustainable Chemistry & Engineering.

Rheological and entanglement characteristics of linear-chain polyethylene liquids in planar Couette and planar elongational flows

B. Edwards, M. Kröger, D. Keffer, 2008 .

Transient Nature of Fast Relaxation in Metallic Glass

D. Keffer, J. Moon, T. Egami, 2022, Acta Materialia.

Ab Initio Molecular Dynamics Simulations of an Excess Proton in a Triethylene Glycol-Water Solution: Solvation Structure, Mechanism, and Kinetics.

D. Keffer, Haixuan Xu, M. McDonnell, 2016, The journal of physical chemistry. B.

Effects of ultramicroelectrode dimensions on the electropolymerization of polypyrrole.

Jared T. Fern, S. Retterer, D. Keffer, 2009, Journal of applied physics.

Reactive Molecular Dynamics Study of Proton Transport in Polymer Electrolyte Membranes

D. Keffer, M. Selvan, S. Cui, 2011 .

Processing–Structure–Property Relationships for Lignin‐Based Carbonaceous Materials Used in Energy‐Storage Applications

D. Wood, C. Daniel, O. Rios, 2017 .

Visualization of conformational changes of linear short-chain polyethylenes under shear and elongational flows.

J. M. Kim, B. Edwards, D. Keffer, 2008, Journal of molecular graphics & modelling.

Structure of oxidised silver (1 1 1) and (1 1 0) surfaces

D. Keffer, Sharani Roy, Sara B. Isbill, 2017 .

Interfacial Li-ion localization in hierarchical carbon anodes

V. Maroulas, O. Rios, N. W. Mcnutt, 2017 .

A molecular dynamics study of a nafion polyelectrolyte membrane and the aqueous phase structure for proton transport.

W. V. Steele, B. Edwards, D. Keffer, 2007, The journal of physical chemistry. B.

A coarse-grained model for polyethylene glycol polymer.

D. Nicholson, D. Keffer, Qifei Wang, 2011, The Journal of chemical physics.

Electron beam induced radiation damage in the catalyst layer of a proton exchange membrane fuel cell.

D. Joy, D. Keffer, Jihua Chen, 2014, Scanning.

Insights into the structure of mixed CO2/CH4 in gas hydrates

T. Phelps, A. Huq, D. Keffer, 2015 .

Revision 2 1 2 Insights into the structure of mixed CO 2 / CH 4 in gas hydrates 3 4

Huq, T. Phelps, D. Keffer, 2014 .

Exploration of Entropy Pair Functional Theory

D. Nicholson, D. Keffer, C. C. Sluss, 2022, Entropy.

In Situ Inelastic Neutron Scattering of Mixed Ch4–Co2 Hydrates

D. Keffer, M. Tucker, C. Rawn, 2022, SSRN Electronic Journal.

Local structure analysis of low-temperature neutron pair distribution function coupled with molecular dynamics simulations of CH4 and CO2 hydrates from 2 to 210 K

D. Keffer, M. Tucker, C. Rawn, 2021 .

Local structure and distortions of mixed methane-carbon dioxide hydrates

D. Keffer, M. Tucker, C. Rawn, 2021, Communications Chemistry.

On the Relationship between Polymer Electrolyte Structure and Hydrated Morphology of Perfluorosulfonic Acid Membranes

Nethika S. Suraweera, S. Paddison, D. Keffer, 2010 .

Thermodynamic method for prediction of surfactant-modified oil droplet contact angle.

S. A. Morton, M. Z. Hu, D. Keffer, 2004, Journal of colloid and interface science.

Lignin-Derived Magnetic Activated Carbons for Effective Methylene Blue Removal

D. Harper, C. Hsieh, D. Keffer, 2022, Industrial & Engineering Chemistry Research.

The effect of process parameters on the amorphous citrate sol-gel synthesis of Cu-doped Ca12Al14O33

M. Koehler, D. Keffer, C. Rawn, 2018, Materialia.

Influence of Aqueous/Solid Interactions on Organic Droplet Shape in Liquid/Liquid/Solid Systems

S. A. Morton, D. Keffer, R. Counce, 2006 .

Effect of Low Concentration Salt on Organic Contact Angle in Ionic Surfactant Solutions: Insight from Theory and Experiment

D. Keffer, R. Counce, A. N. Davis, 2008 .

Behavior of oil droplets on an electrified solid metal surface immersed in ionic surfactant solutions.

S. A. Morton, D. Keffer, D. DePaoli, 2005, Langmuir : the ACS journal of surfaces and colloids.

Thermodynamic Model for the Prediction of Contact Angles of Oil Droplets on Solid Surfaces in SDS Solutions

S. A. Morton, M. Z. Hu, D. Keffer, 2003 .

Direct Formation and Structural Characterization of Electride C12A7

D. Keffer, C. Rawn, R. Mukherjee, 2018, Materials.

Diffusion and Percolation on Zeolite Sorption Lattices

H. Davis, D. Keffer, and Alon V. McCormick, 1996 .

Evaluation of nano- and mesoscale structural features in composite materials through hierarchical decomposition of the radial distribution function

O. Rios, D. Harper, D. Keffer, 2018 .

Conversion of Lignin Precursors to Carbon Fibers with Nanoscale Graphitic Domains

O. Rios, A. Johs, D. Keffer, 2014 .

Entropy Pair Functional Theory: Direct Entropy Evaluation Spanning Phase Transitions

David J. Keffer, Marshall T. McDonnell, Donald M. Nicholson, 2021, Entropy.

Evaluation of functionalized isoreticular metal organic frameworks (IRMOFs) as smart nanoporous preconcentrators of RDX

James P. Lewis, J. P. Lewis, Khorgolkhuu Odbadrakh, 2010 .

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)

Mohammad K. Hassan, J. Mays, D. Keffer, 2015 .

Modeling shear thickening in dilute polymer solutions: Temperature, concentration, and molecular weight dependencies

David J. Keffer, Brian J. Edwards, B. Jiang, 2003 .

Comparison of perfluoropolyethers and n-alkanes under shear via nonequilibrium molecular dynamics simulation

B. Edwards, D. Keffer, J. Kim, 2008 .

A comparison between entropies of aromatic compounds from quantum mechanical calculations and experiment

D. Keffer, Mohamad H. Kassaee, W. Steele, 2007 .

The Adsorption Properties of Amorphous, Metal-Decorated Microporous Silsesquioxanes for Mixtures of Carbon Dioxide, Methane and Hydrogen

Nethika S. Suraweera, D. Keffer, C. Barnes, 2014 .

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. Edwards, D. Keffer, 2010 .

An analytical theory for diffusion of fluids in crystalline nanoporous materials

D. Keffer, M. Kamat, 2003 .

A generalized analytical theory for adsorption of fluids in nanoporous materials

D. Keffer, M. Kamat, 2002 .

Lithium and Sodium Ion Binding Mechanisms and Diffusion Rates in Lignin-Based Hard Carbon Models

D. Harper, D. Keffer, Dayton G Kizzire, 2021, ACS omega.

Elucidating nano and meso-structures of lignin carbon composites: A comprehensive study of feedstock and temperature dependence

O. Rios, D. Harper, D. Keffer, 2020 .

Hierarchical Model for the Analysis of Scattering Data of Complex Materials

O. Rios, D. Keffer, Akinola D Oyedele, 2016 .

Effective potentials between nanoparticles in suspension.

Gary S Grest, G. Grest, D. Keffer, 2011, The Journal of chemical physics.

Assessment of Local Observation of Atomic Ordering in Alloys via the Radial Distribution Function: A Computational and Experimental Approach

P. Luszczek, V. Maroulas, D. Keffer, 2021, Frontiers in Materials.

Materials Fingerprinting Classification pdf

Piotr Luszczek, David J. Keffer, Kody J. H. Law, 2021, Comput. Phys. Commun..

Applications of a general random-walk theory for confined diffusion.

Takeshi Egami, Ruichang Xiong, Myvizhi Esai Selvan, 2011, Physical review. E, Statistical, nonlinear, and soft matter physics.

Self-Consistent Multiscale Modeling in the Presence of Inhomogeneous Fields

David J. Keffer, Ruichang Xiong, Rebecca L. Empting, 2009, Multiscale Model. Simul..

Determination of Statistically Reliable Transport Diffusivities from Molecular Dynamics Simulation

B. Edwards, D. Keffer, P. Adhangale, 2004 .

Energetic and entropic elasticity of nonisothermal flowing polymers: Experiment, theory, and simulation

V. Mavrantzas, B. Edwards, D. Keffer, 2008 .

A molecular dynamics study of the stress–optical behavior of a linear short-chain polyethylene melt under shear

B. Edwards, D. Keffer, C. Baig, 2007 .

A validation of the p-SLLOD equations of motion for homogeneous steady-state flows.

B. Edwards, D. Keffer, C. Baig, 2006, The Journal of chemical physics.

Exploiting Single-File Motion in One-Dimensional Nanoporous Materials for Hydrocarbon Separation

D. Keffer, P. Adhangale, 2003 .

Rheological and structural studies of liquid decane, hexadecane, and tetracosane under planar elongational flow using nonequilibrium molecular-dynamics simulations.

B. Edwards, D. Keffer, C. Baig, 2005, The Journal of chemical physics.

A comparison of simple rheological models and simulation data of n-hexadecane under shear and elongational flows

H. D. Cochran, B. Edwards, D. Keffer, 2006 .

Single-chain dynamics of linear polyethylene liquids under shear flow

J. M. Kim, B. Edwards, D. Keffer, 2009 .

Comparison of the hydration and diffusion of protons in perfluorosulfonic acid membranes with molecular dynamics simulations. scui@utk.edu.

B. Edwards, S. Paddison, D. Keffer, 2008, The journal of physical chemistry. B.

Rheological and structural studies of linear polyethylene melts under planar elongational flow using nonequilibrium molecular dynamics simulations.

H. D. Cochran, B. Edwards, D. Keffer, 2006, The Journal of chemical physics.

Computational Chemistry for Molecular Electronics

J. Wells, P. Cummings, D. Keffer, 2003 .

An examination of the shear‐thickening behavior of high molecular weight polymers dissolved in low‐viscosity Newtonian solvents

B. Edwards, D. Keffer, C. Reneau, 2002 .

Guest–Host Interactions in Mixed CH4–CO2 Hydrates: Insights from Molecular Dynamics Simulations

D. Keffer, M. Tucker, C. Rawn, 2018 .

The Composition Dependence of Self and Transport Diffusivities from Molecular Dynamics Simulations

D. Keffer, P. Adhangale, 2004 .

Obtaining transport diffusion coefficients from self-diffusion coefficients in nanoporous adsorption systems

D. Keffer, P. Adhangale, 2004 .

USING MOLECULAR-LEVEL SIMULATIONS TO DETERMINE DIFFUSIVITIES In the Classroom

David J. Keffer, Austin Newman, Parag Adhangale, 2003 .

Multi-scale models for cross-linked sulfonated poly (1, 3-cyclohexadiene) polymer

J. Mays, D. Keffer, Suxiang Deng, 2012 .

Atomistic and Coarse-Grained Molecular Dynamics Simulation of a Cross-Linked Sulfonated Poly(1,3-cyclohexadiene)-Based Proton Exchange Membrane

Nethika S. Suraweera, J. Mays, D. Keffer, 2012 .

Atomic-Scale Simulations of Structural Properties of Ceramics

F. Streitz, J. Mintmire, D. Keffer, 1996 .

Molecular dynamics simulation of poly(ethylene terephthalate) oligomers.

D. Keffer, S. Petrovan, Qifei Wang, 2010, The journal of physical chemistry. B.

An examination of the validity of nonequilibrium molecular-dynamics simulation algorithms for arbitrary steady-state flows.

B. Edwards, D. Keffer, C. Baig, 2005, The Journal of chemical physics.

Kinetics of methane hydrate decomposition studied via in situ low temperature X-ray powder diffraction.

E. A. Payzant, T. Phelps, D. Keffer, 2013, The journal of physical chemistry. A.

Unidirectional and single-file diffusion in AlPO4-5: molecular dynamics investigations

H. Davis, D. Keffer, A. McCormick, 1996 .

Shear Thickening in Dilute Polymer Solutions: Transient Analysis

B. Edwards, D. Keffer, P. Kamerkar, 2005 .

Molecular-Level Modeling of the Structure and Wetting of Electrode/Electrolyte Interfaces in Hydrogen Fuel Cells

B. Edwards, D. Keffer, M. Selvan, 2008 .

Structure and proton transport in proton exchange membranes based on cross-linked sulfonated poly (1, 3-cyclohexadiene) with varying local acid environment

J. Mays, D. Keffer, Suxiang Deng, 2013 .

Absorbing Boundary Conditions for Molecular Dynamics and Multiscale Modeling

David J. Keffer, Sirish Namilae, Phani K. V. V. Nukala, 2007 .

Bibliometric review and recent advances in total scattering pair distribution function analysis: 21 years in retrospect

Kyle R. Gluesenkamp, Monojoy Goswami, K. Page, 2022, European Journal of Materials.

Molecular simulations of adsorption and diffusion of RDX in IRMOF-1

Jared T. Fern, D. Nicholson, D. Keffer, 2009 .

Impact of oxidation on nanoparticle adhesion to carbon substrates

D. Joy, D. Keffer, Qianping He, 2013 .

Molecular simulations of H2 adsorption in metal-porphyrin frameworks: A potential new material evaluation

D. Keffer, Ruichang Xiong, 2011 .

Rotating phenyl rings as a guest-dependent switch in two-dimensional metal-organic frameworks.

C. R. Murdock, D. Keffer, David M. Jenkins, 2014, Journal of the American Chemical Society.

A Multiscale Modeling Demonstration Based on the Pair Correlation Function

B. Edwards, D. Nicholson, D. Keffer, 2008 .

The temperature dependence of single-file separation mechanisms in one-dimensional nanoporous materials

D. Keffer, 1999 .

Bayesian Point Set Registration

David J. Keffer, Kody J. H. Law, Vasileios Maroulas, 2018, 2017 MATRIX Annals.

Autotuning Techniques for Performance-Portable Point Set Registration in 3D

Jack Dongarra, Piotr Luszczek, Ichitaro Yamazaki, 2018, Supercomput. Front. Innov..

Scaling point set registration in 3D across thread counts on multicore and hardware accelerator platforms through autotuning for large scale analysis of scientific point clouds

Jack J. Dongarra, Piotr Luszczek, Ichitaro Yamazaki, 2017, 2017 IEEE International Conference on Big Data (Big Data).

Reactive molecular dynamics simulations of an excess proton in polyethylene glycol-water solutions*

D. Keffer, M. McDonnell, 2018, Molecular Simulation.

Structure and Diffusion in Cross-Linked and Sulfonated Poly(1,3-cyclohexadiene)/Polyethylene Glycol-Based Proton Exchange Membranes

J. Mays, D. Keffer, Suxiang Deng, 2013 .

Performance and Economic Analysis of Organosolv Softwood and Herbaceous Lignins to Activated Carbons as Electrode Materials in Supercapacitors

C. Maravelias, D. M. Alonso, D. Harper, 2022, Frontiers in Energy Research.

Selective Carbon Dioxide Binding on Carbon Quantum Dots

D. Harper, D. Keffer, Michael T. Broud, 2023, The Journal of Physical Chemistry C.

Lithium and sodium ion binding in nanostructured carbon composites

D. Harper, D. Keffer, A. Richter, 2020 .

On the relationship between Fickian diffusivities at the continuum and molecular levels.

B. Edwards, D. Keffer, C. Gao, 2005, The journal of physical chemistry. B.

Structure of the Ionomer Film in Catalyst Layers of Proton Exchange Membrane Fuel Cells

Nethika S. Suraweera, D. Joy, D. Keffer, 2013 .

Using Multiple-Mode Models for Fitting and Predicting Rheological Properties of Polymeric Melts

David J. Keffer, Brian J. Edwards, B. Jiang, 2006 .

Competitive adsorption of CO2/CH4 mixture on dry and wet coal from subcritical to supercritical conditions

D. Keffer, Chang-Ha Lee, Yao Shi, 2013 .

Stabilization of low-cost phase change materials for thermal energy storage applications

Kyle R. Gluesenkamp, Monojoy Goswami, J. Hirschey, 2023, iScience.

Molecular Dynamic Simulations of the Effect on the Hydration of Nafion in the Presence of a Platinum Nanoparticle

D. Keffer, M. Selvan, Qianping He, 2012 .

The effect of nanopore shape on the structure and isotherms of adsorbed fluids

H. Davis, D. Keffer, A. McCormick, 1996 .

Molecular Rotational Dynamics in Mixed CH4–CO2 Hydrates: Insights from Molecular Dynamics Simulations

D. Keffer, M. Tucker, C. Rawn, 2019, The Journal of Physical Chemistry C.

A proper approach for nonequilibrium molecular dynamics simulations of planar elongational flow.

H. D. Cochran, D. Keffer, B. J. Edwards, 2005, The Journal of chemical physics.

Molecular Dynamics Study of Structure and Transport of Water and Hydronium Ions at the Membrane/Vapor Interface of Nafion

B. Edwards, D. Keffer, M. Selvan, 2008 .

Trace: Tennessee Research and Creative Exchange Self-consistent Multiscale Modeling in the Presence of Inhomogeneous Fields Self-consistent Multiscale Modeling in the Presence of Inhomogeneous Fields *

Rebecca L. Empting, D. Keffer, Ruichang Xiong, 2022 .

Visualization of conformational changes of linear short-chain polyethylenes under shear and elongational flows.

J. M. Kim, D. Keffer, B. J. Edwards, 2008, Journal of molecular graphics & modelling.

Atomistic simulation of energetic and entropic elasticity in short-chain polyethylenes

V. Mavrantzas, B. Edwards, D. Keffer, 2008 .

A generalized Hamiltonian-based algorithm for rigorous equilibrium molecular dynamics simulation in the isobaric–isothermal ensemble

D. Keffer, P. Adhangale, B. J. Edwards, 2006 .

Molecular‐Level Investigation of Critical Gap Size between Catalyst Particles and Electrolyte in Hydrogen Proton Exchange Membrane Fuel Cells

D. Keffer, Junwu Liu, Shengting Cui, 2008 .

Tailored mesoporous structures of lignin-derived nano-carbons for multiple applications

I. Ivanov, Arthur J. Ragauskas, D. Harper, 2023, Carbon.

Effect of Loading and Nanopore Shape on Binary Adsorption Selectivity

D. Keffer, A. H. T. Davis, A. Mccormick, 1996 .

Evidence of Single-File Diffusion in Zeolites

H. Davis, D. Keffer, Sriram S. Nivarthi, 1996, Science.

Estimation and analysis of the rheological properties of a perfluoropolyether through molecular dynamics simulation

B. Edwards, D. Keffer, B. Jiang, 2006 .

Intrinsic relationships between proton conductivity and nanopore size and functionalization

D. Keffer, M. McDonnell, 2013 .

Effects of ultramicroelectrode dimensions on the electropolymerization of polypyrrole.

Jared T. Fern, S. Retterer, D. Keffer, 2009, Journal of applied physics.

A test case for predicting the rheological properties of polymeric liquids: the multiple coupled Maxwell modes model

B. Edwards, D. Keffer, P. Kamerkar, 2004 .