Frederick R. Phelan

National Institute of Standards and Technology

Composite numberPorous mediumNISTPhysicsStatistical physicsFinite element methodChemical physicsComposite materialRenormalizationGranularityPermeability (earth sciences)ChemistryMaterials scienceTransfer moldingFlow (mathematics)Carbon nanotubePolymerMechanicsMolecular dynamicsDynamics (mechanics)Fluid dynamics

67Publications

20H-index

1,418Citations

Publications 66

A Numerical Code for Automated Calculation of Coarse-Grained Potentials using the Iterative Boltzmann Inversion (IBI) Method

#1Lilian JohnsonH-Index: 2

#2T. Hoang

Last. Frederick R. PhelanH-Index: 20

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Dynamically consistent coarse-grain simulation model of chemically specific polymer melts via friction parameterization.

#1Lilian C. Johnson (NIST: National Institute of Standards and Technology)

#2Frederick R. Phelan (NIST: National Institute of Standards and Technology)H-Index: 20

Last. Frederick R. PhelanJr. (NIST: National Institute of Standards and Technology)

view all 2 authors...

Coarse-grained (CG) models of polymers involve grouping many atoms in an all-atom (AA) representation into single sites to reduce computational effort yet retain the hierarchy of length and time scales inherent to macromolecules. Parameterization of such models is often via “bottom-up” methods, which preserve chemical specificity but suffer from artificially accelerated dynamics with respect to the AA model from which they were derived. Here, we study the combination of a bottom-up CG model with...

Data-driven parameterization of coarse-grained models of soft materials using machine learning tools

#1Lilian JohnsonH-Index: 2

#2Frederick R. PhelanH-Index: 20

#1Ketan S. KhareH-Index: 6

#2Frederick R. PhelanH-Index: 20

Integration of Atomistic Simulation with Experiment Using Time−Temperature Superposition for a Cross‐Linked Epoxy Network

#1Ketan S. Khare (Georgetown University)H-Index: 6

#2Frederick R. Phelan (NIST: National Institute of Standards and Technology)H-Index: 20

Solvation Free Energy of Self-Assembled Complexes: Using Molecular Dynamics to Understand the Separation of ssDNA-Wrapped Single-Walled Carbon Nanotubes†

#1Kevin R. Hinkle (UD: University of Dayton)H-Index: 5

#2Frederick R. Phelan (NIST: National Institute of Standards and Technology)H-Index: 20

Molecular dynamics simulations were used to characterize the self-assembly of single-stranded DNA (ssDNA) on a (6,5) single-walled carbon nanotube (SWCNT) in aqueous solution for the purpose of gai...

#1Joy P. DunkersH-Index: 16

#2C G. ZimbaH-Index: 3

Last. J. Fujimoto

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#1Jonathan T. Schwalbe (NIST: National Institute of Standards and Technology)H-Index: 6

#2Frederick R. Phelan (NIST: National Institute of Standards and Technology)H-Index: 20

Last. Steven D. Hudson (NIST: National Institute of Standards and Technology)H-Index: 42

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Correction for ‘Interfacial effects on droplet dynamics in Poiseuille flow’ by Jonathan T. Schwalbe et al., Soft Matter, 2011, 7, 7797–7804.

#1Wenjie Xia (NDSU: North Dakota State University)H-Index: 20

#2Nitin K. Hansoge (NU: Northwestern University)H-Index: 4

Last. Jack F. Douglas (NIST: National Institute of Standards and Technology)H-Index: 91

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Multiscale coarse-grained (CG) modeling of soft materials, such as polymers, is currently an art form because CG models normally have significantly altered dynamics and thermodynamic properties compared to their atomistic counterparts. We address this problem by exploiting concepts derived from the generalized entropy theory (GET), emphasizing the central role of configurational entropy s c in the dynamics of complex fluids. Our energy renormalization (ER) method involves varying the cohesive in...

Close Researchers

Michael A. A. Spaid

H-index : 2

Steven D. Hudson

H-index : 42

Geoff Wise

H-index : 1

Jack F. Douglas

H-index : 91

Wenjie Xia

H-index : 20

Jeffrey A. Fagan

H-index : 31

Michael Keidar

H-index : 70

Sinan Keten

H-index : 34

Ketan S. Khare

H-index : 6

Joy P. Dunkers

H-index : 16

Charles L. Tucker

H-index : 44