Projects

View Details at NSF.org

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.

Details at NSF.org

PI: Krishna Pakala, CoPis: Eric Jankowski, Anne Hamby, Jelena Pokimica

This National Science Foundation Innovations in Graduate Education (IGE) award to Boise State University and Utah State University pilots a storytelling intervention to enhance professional identity and sense of belonging and reduce impostorism among students pursuing graduate degrees in science, technology, engineering, and mathematics (STEM). Traditionally, STEM graduate training has focused more on instilling technical content expertise and less on cultivating feelings of belonging and STEM identity critical to graduate student retention and success in STEM programs. This project addresses these missing components by developing a cohort-based program wherein students learn and apply storytelling techniques through writing and sharing transformative stories about themselves. Aided by a novel collaboration with The Story Collider, a nonprofit organization that aims to foster diversity and inclusion in science through storytelling, the project team will develop, implement, and assess the transferability of an innovative personal storytelling intervention with students at the two universities. Each project year will culminate in public performances in which participant cohorts perform their stories to university and community peers and stakeholders. The open-source storytelling curriculum will be made available through online repositories for the STEM education community to share and customize.

see details at NSF.org

PI: Krishna Pakala, Co-PIs: Eric Jankowski, Patrick Lowenthal, Anne Hamby, Sara Hagenah

This project aims to serve the national interest by improving student persistence, particularly among historically marginalized student groups, through storytelling activities embedded in engineering courses. Students? sense of belonging and engineering identity are predictors of students? persistence in in engineering programs. Effective educational interventions are needed that are intentionally designed to improve students? sense of belonging and engineering identity. This project will examine how engaging engineering students in personal and professional reflection activities at a time when they are encountering the most intellectually rigorous part of their engineering programs affects student persistence. A storytelling curriculum will be developed and implemented in existing engineering courses and will target undergraduate engineering students in their second and third years. Students will learn how to write personal narratives about their engineering education experiences and communicate them to audiences through live performances or video recordings. Each semester will culminate in a public storytelling session attended by students and the broader community in which engineering students will have the opportunity to share their stories. The storytelling curriculum will be made available to the engineering education community through an online public repository.

see details at NSF.gov

Computational research in molecular sciences increasingly involves electronic structure theory, advanced sampling algorithms in molecular dynamics/Monte Carlo, and data science and machine learning using increasingly high-end and complex software and hardware resources. The lack of well-curated training materials and hands-on training opportunities significantly inhibits the progress of the next generation of computational molecular science cyberinfrastructure (CI) users. This project will establish an institute focused on serving the advanced cybertraining needs of the communities engaged in computational molecular science and engineering (CMSE). To do so, this project will bring together molecular sciences and engineering experts to address this cybertraining challenge through a core committee, invited instructors, advisory board, and community participants.

Previous Projects

see details at NSF.gov

As molecular-based computer simulations of both naturally occurring and man-made (synthetic) materials become increasingly used to predict their properties, the reproducibility of these simulations becomes an increasingly important issue. These simulations are complex, require large amounts of computer time, and are usually performed manually – i.e., put together one at a time, from all the components that go into such a simulation, including the models for how molecules interact with each other (known as forcefields). In addition, there has been much interest in being able to perform such computational simulations on large sets of different but related systems in order to screen for desirable properties, leading to the discovery of new materials and their incorporation into applications twice as rapidly and at half the cost of existing, primarily experimental, methods. This ambition is the basis for the national Materials Genome Initiative (MGI), making reproducibility even more important. In this project, nine research groups from eight universities are combining their expertise to create a software environment, called the Molecular Simulation Design Framework (MoSDeF) that will enable the automation of molecular-based computer simulations of soft materials (such as fluids, polymers, and biological systems) and will enable MGI-style screening of such systems. MoSDeF is open source and the use of MoSDeF will enable reproducibility in molecular-based computer simulations, because all simulation steps, all input data, and all codes used will be publicly accessible to anyone to reproduce a published simulation. MoSDeF will contribute to reproducibility through standardization and maintaining the provenance of forcefields, one of the most common sources of irreproducibility in molecular-based simulations.

see details at NSF.org

Organic solar cells or organic photovoltaics (OPVs) are primarily plastic based films that offer a low-cost route to renewable electricity. Manufacturing organic photovoltaics is similar to newspaper printing and makes flexible, lightweight cells that can be incorporated into fabrics and curved surfaces. Their thin film configuration allows creative integration into building envelopes, expanding the opportunity to use solar energy for electricity generation in a wider range of infrastructure and building applications. This research project could contribute towards low-cost organic photovoltaics. A main barrier for use of this technology is that OPVs currently have lower efficiency compared to photovoltaics made with primarily inorganic materials (e.g. silicon). The research goal of this CAREER project is to control the structure of plastic solar cells in order to revolutionize sustainable energy generation. This research will use advanced computer simulations to understand how molecules used in organic photovoltaics can be arranged into nanostructures that are good at converting sunlight into electricity. By determining the molecules and conditions that robustly form favorable nanostructures, this project will improve recipes towards making solar cell systems. The project will facilitate regional benefits through a Boise State University service-learning project with the non-profit Discovery Center of Idaho, the state’s only public hands-on science museum. Here, university students will develop exhibits as part of class and will engage directly with children and their families. The project will also include integrating computational education into the Boise State materials engineering curriculum. Together, these efforts will enhance participation, retention, diversity, and preparedness of university engineering students.