Broader Impact Highlights

Graduate Certificate in Data Science for the Chemical Industry and Data Science Internships

M. Grover

Meredith and Grover helped develop a new graduate certificate program consisting of four courses at Georgia Tech in Data Science for the Chemical Industry (DSCI).

Graduate Training in Machine Learning for Materials Design

October 1, 2022

The DMREF research work, led by Dr. Nina Andrejevic, a female material scientist in Mingda Li’s group, was a critical component in Nina’s Doctoral Thesis, titled “Machine Learning-Augmented Spectroscopies for Intelligent Materials Design”. The thesis was subsequently selected and published by Springer as part of the Springer Theses series in 2022, in “Recognizing Outstanding PhD Research.”

Luis De Jesus: From Undergraduate to Assist. Prof.

(Top) Undergraduate workshop at University of Puerto Rico-Cayey. (Lower left) De Jesus and Banerjee discussing research in laboratory. (Lower right) De Jesus and Banerjee received 2018 Robert S. Hyer award.

MGI Outreach in Puerto Rico

Designing Materials to Revolutionize Our Engineering FutureBroader ImpactsDMREF-1626967MGI Outreach in Puerto RicoTop: Workshop at UPR Cayey, 5th March 2019. Bottom left: Summer intern Kenneth Martinez Algarin performing research. Bottom right: Luis De Jesus and Sarbajit Banerjee at the Robert S. Hyer Award ceremony.

Bridge Opportunity for Transfer Student Success

Due to the systemic challenges facing underrepresented groups in STEM, solutions require long-term support rather than brief interventions.

Training Graduate Students in the Art of MOCVD

Graduate students Dinushi Jayatunga and Reza Karim collaborating on a growth sequence in the MOCVD instrument

HybriD3 Theory Training Workshop

V. Blum, Y. Kanai

This workshop introduces students and other early-career scientists to the theory and practical applications of atomistic modeling techniques in materials science, chemistry, and condensed matter physics, particularly first-principles electronic structure calculations.

Luis De Jesus Named Assistant Professor | Sarbajit Banerjee Named 2021 Recipient of American Chemical Society Diversity Award

With support from the DMREF program, we have built and sustained an authentic partnership with the University of Puerto Rico Cayey. One of our UPR students, Luis De Jesus, was a PhD student with Sarbajit Banerjee at Texas A&M.

Interface-promoted Assembly and Disassembly Processes for Rapid Manufacture of Complex Hybrid Nanomaterials

W. Johnson

PI Johnson, M.S. candidate Erickson and Ph.D. candidate Cesar Ron led Learning Abroad courses in Ecuador in August 2017 and 2018. Of particular interest to this project is the development of Lateral Channel Biofiltration systems to simultaneously achieve two critical goals: a) drive lateral seepage through alluvium and thereby focus deposition of particle-bound contaminants and precious metals in target alluvial zones between contaminated rivers and constructed lateral channels for later exploitation by miners; b) improve the quality of water in constructed lateral channels for exploitation by locals

GEMSEC AbaloneTM Summer Science Camp

R. Overney, M. Sarikaya

The camp focuses on molecular biomimetics, computational modeling, and introductory AI and deep learning. High school students conduct work on science projects, attend lectures, and present their findings.

High Throughput Design of Metallic Glasses with Physically Motivated Descriptors

P. Voyles, D. Morgan

The “Informatics Skunkworks” is an undergraduate group dedicated to realizing the potential of informatics for science and engineering.

Defect & Dopant Predictions for Thermoelectric Materials

E. Toberer

Due to the systemic challenges facing underrepresented groups in STEM, solutions require long-term support rather than brief interventions. We have targeted community college transfer students as a critical population where lasting impacts can be achieved via a our in-house summer program Bridge Opportunity for Transfer student Success.

Discovery, Development and Deployment of High Temperature Coating – Substrate Systems

T. Pollock

UCSB DMREF students along with 55 other students from 15 countries had the opportunity to participate in the Summer School on Materials in 3D: Modeling and Imaging at Multiple Length Scales.

Solar Cells from Earth Abundant Cu3VVI4 Materials

Y. Yan, R. Agrawal

We have developed a novel technique to grow thin films from nanoparticles in the Cu3VVI4 system. Such films display micron-sized dense grains suitable for semiconductor device applications.

Methods for 3D Microstructure Studies Workshop

G. Rohrer

The broader impact of the workshop was the transmission of skills and tools developed as part of this project to dozens of other scientists in the US and abroad.

Molecular Assembly in K-12 and Innovation

S. Tait, A. Flood, K. Raghavachari, P. Ortoleva

Benefits to K-12 and public education by outreach activities that highlight the way materials are made in our project by self-assembly.

DMR-2D Data Framework Integration

D. Vanderbilt

Existing materials databases, constructed in the spirit of the Materials Genome Initiative, are built almost exclusively by DFT engines, and thus frequently make incorrect predictions for correlated materials. Here, instead, a wide spectrum of materials are systematically characterized by a variety of DFT and beyond-DFT level theories.

Broadening Participation in Electronic Materials Research through Knowledge and Data Exchange

J. Rondinelli

In collaboration with DMR-1729489, we are working to deliver an open data/software ecosystem by disseminating broadly research data through the Metals and Insulators through Structural Tuning (MIST) website hosted on Both open and private repositories of data and code are accessible to team members and general community users.

Observation of Structural Phase Changes Driven by Electrostatic Gating

E. Reed

Our efforts in data mining and machine learning have resulted in a number of new databases and predictions. These include: a database of over 1,000 2D materials that exist naturally as layered materials in the bulk (a), exploration of possible 2D materials that could be used in phase change applications, prediction of new superionic solid state Li-containing battery materials, and the creation of a website that allows researchers to easily search and predict the conductivity of solid-state electrolyte materials.

Tools for Block Polymer Materials Discovery

K. Dorfman, G. Fredrickson

As part of this project, the PIs have developed a version of the Polymer Self-Consistent Field (PSCF) software package that incorporates GPU acceleration. This new version of the PSCF software package, currently the only open-source code for solving the self-consistent field theory (SCFT) equations for block polymers, achieves up to a 60x improvement in speed over the previous CPU-based code.

Self-assembled Peptide-π-electron Supramolecular Polymers for Bioinspired Energy Harvesting, Transport and Management

J. Tovar, H. Katz, A. Ferguson

All computational codes have been hosted on GitHub, simulation trajectories on the Materials Data Facility, and a project webpage provides information about the team and research outcomes.

Dynamic Control of Hierarchical Soft Materials via Molecular Design and 3-D Printing

C. Sing, Y. Diao, D. Guironnet, S. Rogers

The grant has helped support an outreach program for high school girls of grades 9-12 co-organized by the Women in Engineering Program at University of Illinois. Over the past year, we added brand new activities introducing molecular assembly through fun exercises on liquid crystals, nucleation and growth, and shape memory alloys. Further, visiting students were excited to experience 3D printing of chocolate during our outreach program.

Chemically Responsive Liquid Crystals

R. Twieg, N. Abbott

This DMREF project team has collaborated with Platypus Technologies LLC to develop wearable liquid crystalline sensors for monitoring human exposure to toxic gases. The need for wearable sensors to detect Cl2 and other toxic gases, which emerged from discussions with Platypus Technologies LLC, motivated our DMREF team to design new classes of chemically responsive liquid crystals to meet this societal need.