The objective 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. An essential element to meeting these objectives for polymers and related soft materials is the development of a coherent and progressive framework for carrying out coarse-grained modeling at mesoscopic length scales between the atomistic and continuum. Such a framework requires meeting the theoretical challenge of describing the representation and interoperability of materials data and the interoperation of modeling systems at multiple length and time scales, as well as the practical challenge of creating a computing and database environment that realizes its instantiation. In this seminar, we describe the development of a computational workbench which provides an environment to meet the goals of the MGI for soft materials. The design has three essential elements: a modular program structure that supports the addition of new functionality through Python scripting and compiled C++ libraries as run-time plugins; a hierarchical data structure which allows the integration of coarse-graining algorithms enabling seamless representation of materials at different levels of granularity; finally, automated curation of both upstream and downstream data in the workflow by means of integration of the NIST Materials Data Curator [1-2] into the environment to support ontology based database descriptions, allowing users to build progressive, materials reference libraries. Examples of algorithm implementations and use case studies will be discussed.<br/>

Development of an integrated, computational data environment to support multiscale modeling of soft materials for the materials genome initiative

251st National Meeting (2016)

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