Computational tools play an important role at NIST in the development and interpretation of new measurement techniques. My research at NIST involves modeling and simulation of equilibrium properties and dynamic phenomena in soft matter systems such as polymeric, colloidal, multiphase and porous materials. These are some of our current research interests in the Polymers & Complex Fluids Group.
- Materials Genome Initiative
The Materials Genome Initiative (MGI) is a recent White House initiative to create a national infrastructure for materials data sharing and analysis that will lead to a shortening of both the time and cost needed to develop and bring new materials to market. An important aspect of this vision is a new R&D paradigm in which reliable computational modeling, simulation, and analysis will decrease the reliance on time-consuming, expensive, physical experimentation. The Computational Soft Materials Working Group (COMSOFT) at NIST is working to create a Materials Genome for polymers and polymer composite materials starting at the molecular level by leveraging a combination of data repositories and computational coarse-graining techniques.
Nanofluidic flow and diffusion are becoming increasingly important in a range of applications from separation and characterization of biological macromolecules (NIST Focus Area=Health Care) to water purification (NIST Focus Area=Water). Coarse-grained molecular dynamics and Brownian dynamics models are being developed to simulate transport in Nanoscale and macromolecular domains to help describe and interpret measurements in these application areas.
Colloidal hydrodynamics plays an important role in Nanoparticle (NP) metrology. Such measurements are typically "wet" processed and make use of surfactants or other interfacial agents to disperse particles in solution. The self-assembly of interfacial agent about the NPs alters the hydrodynamic and transport properties of the particles, and thus, plays an important role in both the metrology of individual particles and the spontaneous self-organization of the dispersed structures into more complex macrostructures. We are constructing a multiscale modeling approach to gain insight into these processes using coarse-grained MD and path integral techniques to compute transport properties. (NIST Focus Areas=Environment, Manufacturing)
Emulsions are characterized by the use of surfactants or other interfacial agents to stabilize the suspension, and thus, engineer size, properties, performance and texture. The presence of surfactant at the interface gives rise to an interfacial viscosity, which along with Marangoni stresses, stabilizes the drop by suppressing coalescence. We are developing models which model the effect of interfacial viscosity on drop dynamics to contribute to new methods for measuring interfacial viscosity. (NIST Focus Area=Manufacturing)
Awards and Honors
- 2013-Present: Polymers & Complex Fluids Group, Materials Science and Engineering Division, NIST
- 2003-2013: Complex Fluids Group, Polymers Division, NIST
- 2000-2002: Multiphase Materials Group, Polymers Division, NIST
- 1989-2000: Composites Group, Polymers Division, NIST
- Department of Commerce Bronze Medal (2009) with Jeffrey Fagan and Erik Hobbie for "innovative methods to produce suspensions of high-purity single-wall carbon nanotubes with well-defined distributions of physical properties."
- Department of Commerce Bronze Medal (1994) for "developing of flow modeling models and animation software that significantly enhance the ability of industry to make low- cost polymer composites."
- Best paper award at Sixth International Conference on Automated Composites (ICAC99)
- Best paper award in Manufacturing Track at 1995 ACCE Meeting
NRC Research Opportunities
Those interested in our research are encouraged to apply for postdoctoral positions. with an annual stipend of $65,600 per year (as of 2011) are available and open to US Citizens about to receive a Ph.D. or within five years of having received their Ph.D. General information on the NRC program is located here:
I am interested in applicants in the following areas:
- Microfluidics for
Characterization of Complex Fluids (50.64.21.B5584)
- Multiscale Modeling of
Interfacial Environments around Carbon Nanotubes (50.64.21.B7809)
- Sorption and Interfacial Dynamics of Polymers (50.64.41.B4988)
- Frederick R. Phelan Jr. and Huai Sun, "A Molecular Dynamics Study of Single-Walled Carbon Nanotubes (SWCNTs) Dispersed in Bile Salt Surfactants," 2013 AICHE Annual Meeting, San Francisco, CA, (November 4, 2013).
- Frederick R. Phelan Jr., "Molecular Modeling of Polymeric Materials in Support of the Materials Genome Initiative (MGI) and Materials Measurement Science, George Mason University, Computational Materials Science Center, Fairfax, VA, (September 23, 2013).
- Frederick R. Phelan Jr., "Constructing a Materials Genome for Polymers and Advanced Polymer Composites" ACS Workshop on Polymer Composites and High Performance Materials, Hilton Sonoma Conference Center, Santa Rosa,CA, (July 21, 2013).
- Frederick R. Phelan Jr. and Christopher Forrey, "Coarse-Grained Molecular Dynamics Simulation of Polymer Diffusion in a Nanofludic Staircase," Nanotech 2013, Washington, DC, (May 14, 2013).
- Frederick R. Phelan Jr., Eric Lin, Jack Douglas, Martin Chiang, Edward Garboczi, and Nicos Martys, "Advanced Composites Pilot for the Materials Genome Initiative (MGI)," ExxonMobil Corporate Research Center, Annandale, NJ, (March 14, 2013).
- Frederick R. Phelan Jr. and Christopher Forrey, "Molecular Dynamics Study of Polymer Separation Using a Nanofluidic Staircase," APS 2013 March Meeting, Baltimore Convention Center, Baltimore, MD, (March 22, 2013).
- Frederick R. Phelan Jr., "Molecular Modeling of Polymeric Materials for the Materials Genome Initiative (MGI)," MASMX: Mid-Atlantic Soft Matter Workshop, Georgetown University, Washington, D.C. 20057, (January 11, 2013).
- Frederick R. Phelan Jr., "Modeling of Coarse-Grained Polymeric Systems for Materials Measurement Science," SciMeeting2012: Applied Molecular Simulations for Product and Process Design, Paris, France, (May 31, 2012). [INVITED]
- Frederick R. Phelan Jr., Christopher Forrey, Jon Geist, Samuel M. Stavis, and Elizabeth A. Strychalski, "The Nanofluidic Staircase: A Brownian Motor for Polymer Characterization and Transport," APS March Meeting 2012, Boston, MA, (February 29, 2012).
- Frederick R. Phelan Jr. , Christopher Forrey, Jon Geist, Samuel M. Stavis, and Elizabeth A. Strychalski, "Biased Diffusion of a Polymer Chain in a Nanofluidic Staircase," MASM8: Mid-Atlantic Soft Matter Workshop, Gaithersburg, MD, (December 9, 2011).
- Jonathan Schwalbe, Frederick R. Phelan Jr., Petia Vlahovska, Steven D. Hudson, "Interfacial Effects on Droplet Dynamics in Poiseuille Flow," 64th Annual Meeting of the APS Division of Fluid Dynamics , Baltimore, MD (November 20, 2011).
- Frederick R. Phelan Jr. , Christopher Forrey, Samuel M. Stavis, Jon Geist, and Elizabeth A. Strychalski, "Entropophoresis of a Polymer Chain Confined in a Nanofluidic Staircase," AICHE 2011 Annual Meeting, Minneapolis, MN, (October 18, 2011).
- Frederick R. Phelan Jr., "Separation Mechanisms for Single-Walled Carbon Nanotubes (SWCNTs) using Field-Flow Fractionation Techniques," AICHE 2010 Annual Meeting, Salt Lake City, UT, (November 10, 2010).
- Frederick R. Phelan Jr.," Separation of Single-Walled Carbon Nanotubes (SWCNTs) using Field-Flow Fractionation Techniques," University of Connecticut, Institute of Materials Science University of Connecticut, Storrs, CT, (October 29, 2010). [Invited]
- Frederick R. Phelan Jr., Doyoung Moon, Kalman B. Migler, "Analysis of a Split and Recombine Mixer for Polymer Melts," PPS-26: The Polymer Processing Society 26th Annual Meeting, Banff, Alberta, Canada, (July 8, 2010). [Invited]
- Frederick R. Phelan Jr. and Barry J. Bauer, "Separation of SWCNTs by Type using Field-Flow Fractionation Techniques," AIChE 2009 Annual Meeting, Nashville, TN, (November 9, 2009).
- Frederick R. Phelan Jr. and Barry J. Bauer, "Separation of single-wall carbon nanotubes (SWCNTs) using field-flow fractionation techniques," ACS FFF SYMPOSIUM, Application of Field-Flow Fractionation in Characterization of Macromolecules and Nanoparticles, ACS 2009 Fall Meeting, Washington, DC, (August 18, 2009). [Invited]
Recent and Selected Publications
- Kirill Efimenko, Ali E. Ozcam, Jan Genzer, Daniel A. Fischer, Frederick R. Phelan Jr. and Jack F. Douglas, “Self-Assembly Fronts in Collision: Impinging Ordering Organosilane Layers,” Soft Matter, 9(8), pp. 2493-2505, (2013).
- Kendra A. Erk, Jeffrey D. Martin, Jonathan T. Schwalbe, Frederick R. Phelan Jr., and Steven D. Hudson, "Shear and Dilational Interfacial Rheology of Surfactant-Stabilized Droplets," Journal of Colloid and Interface Science, 377(1), pp. 442-449, (2012).
- Kirill Efimenko, Ali E. Ozcam, Jan Genzer; Daniel A. Fischer; Frederick R. Phelan Jr., and Jack F. Douglas, "Colliding Self-Assembly Waves in Organosilane Monolayers," Ch. 4 in SOFT MATTER GRADIENT SURFACES: METHODS & APPLICATIONS, Wiley, pp. 93-107, (2012).
- Jonathan T. Schwalbe, Frederick R. Phelan, Jr., Petia M. Vlahovska, and Steven D. Hudson, "Interfacial effects on droplet dynamics in Poiseuille flow," Soft Matter, 7(17), pp. 7797-7804, (2011).
- J.A. Fagan, B.J. Bauer, E.K. Hobbie, M. Becker, A.R. Hight Walker, J. Simpson, J.H. Chun, J. Obrzut, V. Bajpai, F.R. Phelan Jr., D.O. Simien, J. Huh, K.B. Migler, "Carbon Nanotubes: Measuring Dispersion and Length," ADVANCED MATERIALS, 23(3), pp. 338-348 (2011).
- Olga Volotskova, Jeffrey A. Fagan, Ji Yeon Huh, Frederick R. Phelan Jr., Alexey Shashurin, and Michael Keidar , "Tailored Distribution of Single-Wall Carbon Nanotubes from Arc Plasma Synthesis Using Magnetic Fields," ACS Nano, 4 (9), pp. 5187–5192, (2010).
- Frederick R. Phelan Jr. and Barry J. Bauer, "Comparison of steric effects in the modeling of spheres and rodlike particles in field-flow fractionation," Chemical Engineering Science, 64(8), 1747-1758 (2009).
- Frederick R. Phelan Jr., Nicholas R. Hughes, and Jai A. Pathak, "Chaotic Mixing in Microfluidic Devices Driven by Oscillatory Cross Flow", Physics of Fluids, 20 (2), 023101, (2008).
- Frederick R. Phelan Jr., Prasad Kutty, and Jai A. Pathak, "An electrokinetic mixer driven by oscillatory cross flow", Microfluidics and Nanofluidics, 5 (1), pp. 101-118, (2008).
- Jack F. Douglas, Kirill Efimenko, Daniel A. Fischer, Frederick R. Phelan, and Jan Genzer, "Propagating waves of self-assembly in organosilane monolayers", Proceedings of the National Academy of Sciences of the United States of America, 104 (25), pp. 10324-10329, (2007).
- Frederick R. Phelan Jr. and Barry J. Bauer, "Simulation of nanotube separation in field-flow fractionation (FFF)", Chemical Engineering Science, 62, pp. 4620-4635, (2007).
- Frederick R. Phelan Jr., "Simulation of the injection process in resin transfer molding", Polymer Composites, 18(4), pp. 460-476, (1997).
- Michael A.A. Spaid and Frederick R. Phelan Jr., "Lattice Boltzmann methods for modeling microscale flow in heterogeneous porous media", Physics of Fluids, 9(9), pp. 2468-2474, (1997).
- Richard S. Parnas and Frederick R. Phelan Jr., "The Effect of Heterogeneous Porous Media on Mold Filling in Resin Transfer Molding," SAMPE Quarterly, 22(2), pp. 53-60, (1991).
Materials Science & Engineering Division
Polymers & Complex Fluids Group
1989-2012: Polymers Division, NIST
2012-present: Materials Science and Engineering Division, NIST
- Ph.D., , University of Massachusetts at Amherst, 1989
- B.S. with distinction, Summa Cum Laude, , State University of New York at Buffalo, 1983