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     COLLOQUIUM OF THE COMPUTATIONAL MATERIALS SCIENCE CENTER
AND THE SCHOOL OF PHYSICS, ASTRONOMY, & COMPUTATIONAL SCIENCES
                            (CSI 898-Sec 001)
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Molecular Modeling of Polymeric Materials in Support of the Materials Genome
        Initiative (MGI) and Materials Measurement Science 
                    Frederick R. Phelan Jr. 
Complex Fluids Group, Materials Science and Engineering Division, NIST, 
                     Gaithersburg, MD 20899 

The Materials Genome Initiative (MGI) is a recent White House program 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 role of the National Institute of Standards and
Technology (NIST) is to create the infrastructure for the effort that will
enable reliable computer modeling and simulation for materials discovery and
optimization.

A Materials Genome effort necessarily starts with a description of a material
at a very basic quantum or molecular level, and then moves upward in both
length and time scale to the continuum scale represented by structural
components. In the first part of the talk, I will describe the efforts of the
Computational Soft Materials Working Group (COMSOFT) at NIST 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.

But in practice, how are these tools put to everyday use? In the second part
of the talk, I will share two specific examples where such computational tools
are used in the development, interpretation and refinement of experimental
techniques relevant to measurement science research in soft materials. In the
first example, atomistic simulations are being used to study the self-assembly
of various surfactant types on single-walled carbon nanotubes (SWCNTs). The
structure and chemistry of the SWCNT-surfactant complex alters the
hydrodynamic and transport properties of the complex and the goal is to
understand the effect this has on separation processes that play a critical
role in nanotube metrology. In the second example, coarse-grained simulations
are used to study the diffusion of isolated polymer chains under conditions of
nanofluidic confinement. We use the model to help interpret the effect of
polymer stiffness and chain size on novel experimental measurements of 1-D
biased diffusion in a nanofluidic staircase.

                          September 23, 2013
                               4:30 pm
                    Room 3301, Exploratory Hall, Fairfax Campus

Refreshments will be served at 4:15 PM.
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Find the schedule at http://www.cmasc.gmu.edu/seminars.htm