The vision of the Materials Genome Initiative (MGI) is a new R&D paradigm enabling accelerated materials design via computation leading to a shortening of the time and cost needed to bring new materials to market. This new paradigm will be fostered through the creation of national infrastructure for materials data sharing and analysis that supports Integrated Computational Materials Engineering (ICME), an emerging multiscale paradigm for the integrated modeling of materials from the quantum or molecular level, upward in both length and time scale to the continuum scale represented by structural components. The NIST role in the MGI is to create the infrastructure for the effort through the development of 1) standards and tools for the representation and interoperability of materials data, and 2) techniques and standards for the interoperation of modeling systems at multiple length and time scales. This talk will describe two complementary efforts underway at NIST to meet these goals through the creation of a comprehensive data infrastructure that supports multiscale modeling of polymers and closely related heterogeneous soft materials. In a hierarchical approach to materials modeling, molecular dynamics (MD) calculations are integral to calculating properties and phenomena at length scales ranging from Angstroms to tens of nanometers. To support this, we have developed WebFF, a 'smart' web-based, force field repository for polymers and organic soft materials that integrates workflow functions such as automated force-field assignment, with an open and extensible database model to support data sharing and validation. Computation at mesoscopic length scales between the atomistic and continuum for polymeric materials requires coarse-graining techniques, which is an active area of research (compromising many different approaches) across the soft matter community. To support this approach we are developing a computational workbench that will provide a unified platform for integrating coarse-graining algorithms into a dynamic, multiscale force-field data tool. Examples illustrating both approaches, and their interrelation will be described.

Materials genome initiative: Development of a multiscale data infrastructure for polymers and soft materials

248th National Meeting (2014)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.