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NIST/CHiMaD: Workshop on Coarse-Grained Modeling of Polymers and Soft Materials for the Materials Genome Initiative

Purpose:

The grand challenge of the Materials Genome Initiative is the development of a national infrastructure for data sharing and analysis to support the emerging multiscale modeling paradigm of Integrated Computational Materials Engineering (ICME). To meet this challenge, techniques, tools and standards for the representation and interoperability of materials data and the interoperation of modeling systems at multiple length and time scales must be developed. This is especially necessary for polymers and related soft materials. For these systems, atomistic simulations are often limited in their ability to model their dynamics over the full range of length and time scales necessary to describe their properties. This limitation is in great part due to the divergence between the time scales for thermal vibrations of individual atoms and the chain-scale relaxation of individual polymers with increasing molecular weight and architectural complexity, but also due to practical limitations in computational resources needed to describe large scale atomistic features. Recognition of this has led to the development of a variety of coarse-graining techniques, each formulated to address problems inherent to particular scales. In this workshop, we propose to examine some of the best coarse-grained models presently available across a wide spectrum of length and time scales with a two-fold goal. The first being to discuss what is needed to improve the state of the art on current models; and second, to discuss how a common framework for connecting models between different scales can be developed. There will also be discussion on at least one special topic -- the necessity of a "CALPHAD for Polymers" approach to meet the goals of the MGI -- as well as any other major topics deemed relevant by the participants.

Agenda:

Sessions have been structured to coordinate discussion on models across increasingly larger length and time scales and will be capped with open discussion periods.

Session I: Developments in Quantitative Coarse-Graining and Bottom-Up Methods

  • Will Noid, Penn State
  • Roland Faller, University of California at Davis
  • Pieter in ‘t Veld, BASF
  • Sergey Izvekov, ARL

Session II: Mesoscale Modeling, Material Properties and Non-Equilibrium Dynamics

  • Marina Guenza, University of Oregon
  • Jay Schieber, Illinois Institute of Technology
  • Mark Robbins, Johns Hopkins University
  • Marcus Müller, University of Göttingen

Session III: Scale-Bridging, Mesoscale Continuum Models and Applications

  • Venkat Ganesan, University of Texas at Austin
  • James Elliott, University of Cambridge
  • Monica Olvera de la Cruz, Northwestern University
  • Laszlo Granasy, Wigner Research Centre for Physics

Organizing Committee

  • Juan de Pablo, University Chicago/CHiMaD
  • Jack F. Douglas, NIST
  • Frederick R. Phelan Jr., NIST
  • Rob Riggleman, University of Pennsylvania

Download the Program Schedule



Security Instructions:

Related Project(s):

This workshop supports NIST's efforts in the Materials Genome Initiative

Details:

Start Date: Wednesday, August 6, 2014
End Date: Thursday, August 7, 2014
Audience: Industry, Government, Academia
Format: Workshop

Sponsor(s):

Registration:

Registration is now open. Please note that admittance to the NIST site requires advance Registration using the link below (i.e., no onsite Registration permitted)

Registration Contact:

Frederick R. Phelan Jr.
Phone: 301-975-6761
Email: frederick.phelan@nist.gov

Accommodations:

  • Information on lodging, local transportation and airports can be found at the NIST Visitor Website.
  • A special rate of $129 per night (includes Continental breakfast) is available for the workshop at the Gaithersburg Hilton which also has a shuttle to the NIST site. Ask for the "NCG Rate."
  • Download this document for more information about Access to NIST, Security, Lodging an,d more!