Collaborative research: frameworks: enabling reproducible research in soft materials with the multiscale polymer toolkit (MUPT)

This $428,573 Project Grant award from the National Science Foundation (NSF) Division of Materials Research under the Mathematical and Physical Sciences program supports the development of the Multiscale Polymer Toolkit (MUPT) - an open-source software suite that enables reproducible and extensible computational research on reacting polymer materials. The project aims to create tools for interoperability between major polymer simulation engines, as well as workflows, documentation, and training resources to improve materials modeling capabilities. The work is being carried out by the University of Colorado Boulder, with a sub-award to the Open Molecular Software Foundation to assist with software development and implementation. The project has a period of performance from October 1, 2024 to September 30, 2027.

Abstract

Emerging polymer technologies include biogels, purification membranes, recyclable plastics, and advanced composites. However, progress in these areas is hindered by insufficient tooling for preparing and analyzing polymer simulations. This work leverages expertise in high-throughput computing, polymer physics, reaction dynamics, and scientific software development to enable efficient, reproducible modeling across multiple simulation engines and hardware architectures. The scientific and software needs of universities, national labs (nrel, llnl, INL, NIST, afrl), industry (boeing, bristol myers squibb) and international consortia (cecam, fairmat) are incorporated to maximize impact. The multiscale polymer toolkit (MUPT) enables reproducible and extensible computational research on reacting polymer materials from angstr?M to micron length scales. MUPT is an expanding suite of python software libraries and community recipes, built on top of an ecosystem of previously funded open-source tools. The effort pairs open molecular software foundation software developers with domain experts to develop software and tutorials in collaboration with application scientists in the community. Findability and accessibility are accomplished through conda-forge deployment and public workshops. MUPT deliverables include: (a) a multiscale, internal software representation for polymers that enables data conversion between major simulation engines at the same resolution scale, and tools for conversion between coarse-grained and higher resolution representations; (B) an interface for this representation that allows researchers to plug in existing software tools for polymer parameterization, building, and crosslinking; (C) a workflow interface that allows linking of existing software tools and enables users to programmatically generate simulation inputs by specifying the simulation engine, chemistries, reaction models, and molecular representations; (D) a searchable repository of community-vetted polymer simulation workflows, initially seeded and maintained by the principal investigators of the grant; (E) documentation for best practice in polymer modeling with examples using MUPT libraries; (F) improved materials and recommendations for training research software engineers. This award by the NSF office of advanced cyberinfrastructure is jointly supported by the division of materials research. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the foundation's intellectual merit and broader impacts review criteria.- subawards are planned for this award.