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. Computation plays an important role at NIST in the development and interpretation of new measurement techniques, as well as aiding the understanding of the behavior of new materials in existing measurements. In addition, the emerging "materials by design" paradigm places emphasis on the use the computation for the development and design of new materials. These are some of our current research interests in the Materials Science & Engineering Division and Functional Polymers Group.
- Materials Genome Initiative
The Materials Genome Initiative (MGI) is a White House program with the goal of shortening both the time and cost needed to develop and bring new materials to market. This new paradigm will be fostered through the creation of national infrastructure for materials data sharing and analysis in which reliable computational modeling, simulation, and analysis will reduce the reliance on time-consuming, expensive, physical experimentation. Many computational tools for different spatiotemporal scales are now well established starting from the quantum molecular level, upward in both length and time scale to the continuum scale represented by structural components. This emerging "materials by design" paradigm places emphasis on combing these techniques with materials databases, genetic algorithms, machine learning/artificial intelligence techniques, data mining and high throughput methods for the development and design of new materials. In our present work we are working to create a Materials Genome for polymers and soft materials by establishing data repositories and computational coarse-graining techniques that support the multiscale modeling of soft materials. These essential elements are required as a foundation on which to leverage the emerging machine learning model.
- Molecular Modeling of Polymers and Polymer Composites
Molecular modeling of polymer and polymer composites and relating these calculations to measurement science are important aspects of our project work at NIST. We are using molecular modeling to study structural properties, dynamics and transport in thermoplastic and thermoset materials, and interphase properties in nanocomposites. A new and emerging area is the use of computational chemistry to predict the electronic structure properties of interface probes being used to study damage in nanocomposites.
Colloid properties play an important role in nanoparticle (NP) metrology, especially in our work on separations of single-walled carbon nanotubes (SWCNTs). These separations are typically "wet" processed and make use of surfactants or other interfacial agents to disperse individual particles in solution. The self-assembly of the interfacial agents about the NPs alters the hydrodynamic, transport and solvation properties of the particles, and thus, plays the determining role in the sorting of particles into appropriate fractions. We are using a multiscale modeling approach to gain insight into these processes using atomistic MD and free-energy perturbation to understand solvation, combined with path integral techniques to compute transport properties.
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 alters the interfacial transport properties and viscosity which together act to stabilize the drop by suppressing coalescence. We are developing a multiscale modeling approach to this problem using molecular dynamics to study the interface and using scale linking to use this information to study drop dynamics and contribute to new methods for measuring interfacial viscosity.
NRC Research Opportunities
- 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).