(710h) COMSOFT Workbench: Tools for Efficient Coarse-Grained Modeling of Soft Materials

The objective of the Materials Genome Initiative (MGI) is a new paradigm enabling accelerated materials design via computation leading to a shortening of the time and cost needed to develop new materials for commercial applications. 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 environment that realizes its instantiation.

In this seminar, we describe recent progress on “COMSOFT Workbench¹â€ a NIST Materials Genome project to provide algorithms, tools and data to better support coarse-grained modeling of soft materials. The Workbench application is built on top of the OpenChemisty² project. In the Workbench project, we add several new features aimed at simplifying the task of multiscale modeling. The first is a Python scripting library, COMSOFT.py, which supports a multiscale description of materials in which atomic and coarse-grained descriptions are integrated in a single hierarchical data structure. Using this, we build scripts for automating complex tasks and then link these into the application through the GUI. The primary focus of the work is the development of algorithms for automating the parametrization of coarse-grained force-fields using progressive methods. Two algorithms will be supported in the initial release, Iterative Boltzmann Inversion (IBI) and the recently developed temperature transferable algorithm based on energy renormalization³. The final element of the application is that of reference data. The NIST Materials Data Curation System (MDCS)⁴ is integrated into the environment to support ontology based database descriptions enabling integrated data curation and the progressive building of material reference libraries.

References

1. COMSOFT Workbench on GitHub, https://github.com/usnistgov/COMSOFT-Workbench
2. OpenChemisty on GitHub, https://github.com/OpenChemistry
3. Xia et al., J. Phys. Chem. B, 2018, 122 (6), pp 2040–2045, DOI: 10.1021/acs.jpcb.8b00321
4. Materials Data Curation System (MDCS) on GitHub, https://github.com/usnistgov/MDCS

* Official contribution of the National Institute of Standards and Technology; not subject to copyright in the United States.