University of Notre Dame Center for Shock Wave-processing of Advanced Reactive Materials Overview

C-SWARM Overview 2013-19 Center for Shock Wave-processing of Advanced Reactive Materials

// Letter from the Director A rapidly growing multidisciplinary field, computational science and engineering has revolutionized the world, becoming indispensable in disciplines such as industrial design, national security, weather prediction, biology, and space exploration. Rapid advances in scientific computing and data-driven modeling have opened limitless possibilities in delivering predictive and decision-making capabilities to improve the world around us. With this dramatic expansion, a cultural change in the engineering and science fields is needed, and education of a new work force with diverse skills is paramount for future success.

The Center for Shock Wave-processing of Advanced Reactive Materials (C-SWARM) is dedicated to advancing computational science and engineering, while also educating students and research staff in critical areas of national importance. Our teams tackle difficult problems that require an interdisciplinary approach and the use of parallel computers, which cannot be done without sustained support for predictive science and high-performance computing from the Department of Energy’s National Nuclear Security Administration. They are also developing novel adaptive computational schemes for problems with vast spatial and temporal scales, such as in shock synthesis of nanomaterials, that can execute on the largest national supercomputers. In particular, we are working on a novel adaptive wavelet multi-resolution solver and a multi-physics generalized finite element solver. Through adaptive exascale simulations, we work to predict conditions for the synthesis of novel materials and provide prognoses of nonequilibrium structures that will form under shock wave-processing.

The research performed here provides a unique setting for the education of students and research staff. A vibrant seminar series allows our team members to present their findings but also invites NNSA staff to visit and share their work.

Our interactions and collaborations with NNSA laboratories have created strong partnerships and resulted in student internships, two-way visits, and NNSA scientists serving on Ph.D. thesis committees.

Table of Contents

Here we highlight our work and accomplishments over the last six years.

Karel Matouť Principal Investigator — Director Computational Physics Team Lead Professor of Aerospace and Mechanical Engineering University of Notre Dame Phone: 574.631.1376 Email: kmatous@nd.edu

2 ..... Research Recap 3 ..... C-SWARM in Action 6 ..... Making an Impact

8 ..... Mission

// Research Recap Materials have always been the building blocks of society. Nations flourish or stagnate as a result of the materials they are able to develop and use to increase commerce, maintain security, and raise the quality of life. Materials are just as vital to life on Earth today as they were in bygone eras. The difference is that today researchers can use predictive simulations performed on powerful supercomputers to tailor materials for specific needs and functions. Developing such predictive modeling and simulation capabilities is the goal of the Advanced Simulation and Computing (ASC) program in the Department of Energy’s National Nuclear Security Administration (DOE/NNSA). Therefore, to advance predictive modeling and simulation research, the NNSA established six centers of excellence in 2013.

Research Participants

Research Sponsors

A program of the NNSA

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The predictive modeling paradigm is based on verified and validated simulations to forecast the behavior of systems so complex that routine experiments are not easily accessible. The six centers established by the NNSA were to focus on research and applying stateof-the-art techniques in order to prepare for the next round of advanced computer systems whose architectures would enable exascale performance and meet the needs of society for usability, economy, and security. Each of the six centers was also expected to work closely with the NNSA’s national laboratories — Lawrence Livermore National Laboratory, Los Alamos National Laboratory, and Sandia National Laboratories.

The Center for Shock Wave-processing of Advanced Reactive Materials (C-SWARM) at Notre Dame is focused on advancing predictive computational tools for multiphysics and multiscale modeling of heterogeneous mixtures under extreme conditions. Using adaptive simulations that execute effectively on high-performance computing platforms, C-SWARM’s goals are to predict conditions for the synthesis of novel materials. This work is conducted by three interdisciplinary research teams comprised of faculty, staff, and students: the Computational Physics team, the Computer Science team, and the V&V/UQ and Experimental Physics team.

In addition to the research conducted by the teams, C-SWARM provides a unique setting for the multidisciplinary education of students and postdoctoral scholars, who will join the work force in areas of national security. C-SWARM students and research staff work on difficult problems that require an interdisciplinary approach and use of parallel computers.

Moreover, they have ample opportunities for close interactions with NNSA research personnel and access to an outstanding seminar series.

// C-SWARM in Action Since the establishment of C-SWARM in 2013, we have continued to grow and expand our team and our alumni network. Nine principal investigators — A. Lumsdaine (University of Washington); P. Kogge, K. Matous, PI and Director, A. Mukasyan, S. Paolucci (professor emeritus), J. Powers, and G. Tryggvason (Notre Dame); S. Son (Purdue University); and M. Swany (Indiana University) — direct the research within the center. Currently, a total of 11 graduate students, 6 research scientists and affiliated specialists, 5 post docs and affiliated faculty, and 4 administrative support personnel staff the center. A total of 17 alumni have left C-SWARM since its inception and are themselves contributing to the field of predictive science.

C-SWARM Faculty C-SWARM faculty have published several books since the center’s inception, including textbooks highlighting modern mathematical methods for advanced engineering applications, continuum mechanics, and combustion thermodynamics and dynamics. Many have also published book chapters and journal papers, delivered invited and conference presentations, and accepted editorial responsibilities for academic journals.

In addition, many of our faculty have received recognition for their research and teaching from their individual institution and from international societies. For example, C-SWARM Director Karel Matouš was named a Fellow of the American Society of Mechanical Engineers and promoted to full professor. Peter M. Kogge, the Ted McCourtney Professor of Computer Science and Engineering, who serves on our Computer Science team, received the Gauss Prize, the Institute of Electrical and Electronics Engineers Computer Society’s Computer Pioneer Award, and the Charles Babbage Award. Joseph M. Powers received the University’s Dockweiler Award for Excellence in Undergraduate Advising. Andrew Lumsdaine was named chief scientist at the Northwest Institute for Advanced Computing, part of the Pacific Northwest National Laboratory. Martin Swany was named chair of Intelligent Systems Engineering at Indiana University, and Steve Son was named the Alfred J. McAllister Professor of Mechanical Engineering at Purdue University.

Books Published by C-SWARM Faculty Include Combustion for Material Synthesis Alexander S. Rogachev, Alexander S. Mukasyan

Combustion Thermodynamics and Dynamics Joseph M. Powers

Continuum Mechanics and Thermodynamics of Matter Samuel Paolucci

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// C-SWARM in Action continued C-SWARM Students Our students have also received recognition on a variety of fronts over the years. For example, while a Ph.D. student in the Department of Chemical and Biomolecular Engineering, Christopher Shuck was awarded a grant through the Fulbright U.S. Student Program for study in Russia. He spent 10 months working closely with the researchers at the National University of Science and Technology “MISIS” in Moscow.

Shuck, who was part of the C-SWARM V&V/UQ and Experimental Physics team, currently serves as a postdoctoral researcher at Drexel University.

Dewen Yushu, a member of the C-SWARM Computational Physics team, is pursuing a doctorate in the Department of Aerospace and Mechanical Engineering. She was recently awarded the 2019 Robert J. Melosh Medal by the Department of Civil and Environmental Engineering in the Pratt School of Engineering at Duke University. Her winning paper was titled “Data-driven Multiscale Multigrid Solver, Preconditioner, and Reduced Order Model.” Only the top five papers in the Melosh Medal Competition were selected as finalists and their student authors invited to participate in a symposium at Duke.

Meet Our Team Leads Karel Matouš

Andrew Lumsdaine

Computational Physics Team Lead, Principal Investigator

Computer Science Team Lead

Professor University of Notre Dame

Laboratory Fellow Pacific Northwest National Laboratory Chief Scientist Northwest Institute for Advanced Computing Affiliate Professor University of Washington

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Yushu also won the Best Student Poster Competition on Computational Mechanics, sponsored by the Committee on Computing in Applied Mechanics as part of the ASME-IMECE 2018 meeting.

Another member of the C-SWARM Computational Physics team, graduate student Katherine Ramos, was selected to attend the Rising Stars in Computational and Data Sciences Workshop held at the University of Texas-Austin. Ramos is studying the influence of microstructure and local damage phenomenon on the effective mechanical response of composites through the use of three-dimensional image-based modeling. A Fellow in the National Consortium for Graduate Degrees for Minorities in Engineering and Science, she is working toward her doctorate in mechanical engineering.

Ramos has received a Great Minds in Stem/HENAAC scholarship and a GEM Fellowship. She was also featured in Diversity in Action magazine, when the publication highlighted her efforts as a STEM mentor for other Hispanic students.

Stay current on C-SWARM news and events, visit

cswarm.nd.edu/news-events

Meet Our Software Architect Joseph M. Powers

Luke D’Alessandro

V&V/UQ and Experimental Physics Team Lead

Software Architect

Professor University of Notre Dame

Senior Research Scientist University of Washington

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// Making an Impact C-SWARM faculty are arguably as busy publishing journal articles as they are giving keynote and invited lectures, writing books and book chapters, presenting conference papers, and directing graduate and undergraduate research.

From 2013 to early 2019, C-SWARM faculty had: PRESENTED MORE THAN

WRITTEN AT LEAST

40 30 5 48 PUBLISHED

JOURNAL ARTICLES

CONFERENCE PAPERS, POSTERS, AND ABSTRACTS

BOOKS OR BOOK CHAPTERS

PRESENTED

KEYNOTE/ INVITED LECTURES

The work of our students, research staff, and faculty is making an impact, as noted, for example, in two recent papers. In “Shock-induced Reaction Synthesis of Cubic Boron Nitride,” published in Applied Physics Letters in April 2018, our researchers reported ultra-fast [0.1–5 microseconds] shock-induced reactions in the 3B-TiN system which led to the synthesis of cubic boron nitride (c-BN). The second hardest material on Earth, c-BN is extremely rare in nature. It possesses superior chemical and thermal qualities [is stable up to 1,650K] and only forms under high pressure and high temperatures.

The February 2017 issue of the Journal of Computational Physics featured “A Review of Predictive Nonlinear Theories for Multiscale Modeling of Heterogeneous Materials.” This paper discussed predictive image-based, multiscale modeling, and co-designed simulations and experiments in materials design and was placed on the Web of Science’s highly cited list, having received enough citations to place it in the top 1% of the academic field of physics for its publication year.

Both papers suggest a collaborative and interdisciplinary state-ofthe-art approach that combines computer simulations, experiments, and digital data (whether derived from computations or experiments)

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TEM images of typical particles formed in the Ti-B-N system after shock.

To download the paper, visit aip.scitation.org/doi/ 10.1063/1.5017836

that executes on some of the world’s largest supercomputers and would aid in the development of new material formulations while also decreasing the time to take innovative products to market.

Specifically, the authors stress that no single discipline can be used exclusively.

Instead, they recommend collaborations across several branches of science and engineering, such as mechanics, physics, chemistry, materials science, applied mathematics, data science, and scientific computing. Experimental tools, computational tools, and digital data are noted as vital for the creation for integrated tools that could span the materials landscape — single-scale to multiscale — and enable rapid and holistic engineering design for seamless integration into existing product design frameworks.

Hierarchy of material scales and microstructure-statisticsproperty relations.

To download the paper, visit sciencedirect.com/science/ article/pii/S0021999116305782

Working with the NNSA Laboratories Collaboration is necessary for successful research activities and successful educational endeavors. We are privileged to partner with NNSA laboratories and their excellent staff. Our partnership with these labs provides unique opportunities for the continued expansion of our research efforts and the multidisciplinary education of the next generation of scientific leaders as they work with NNSA personnel in areas of national importance.

Part of our ongoing seminar series, C-SWARM hosts NNSA researchers on the Notre Dame campus. To date, the center has hosted a total of 15 visitors from national laboratories: 6 from Sandia, 5 from Lawrence Livermore, and 4 from Los Alamos. We have also hosted several other scholars and educators from a number of academic institutions and laboratories.

In accordance with our mission to “train the next generation of leaders in the field of predictive science,” all of our students have the opportunity to work closely with our NNSA partners. Many of them also find permanent positions within NNSA laboratories, as well as with other high-profile research facilities and academic institutions. To date, 5 of our graduate students have taken staff positions in national laboratories, while 1 student and 1 postdoc went on to the Air Force Research Laboratory. Another 2 students accepted positions at a national lab (1 was a post-bachelor’s position and the other a post-master’s position). And 2 students took postdoctoral positions in academia.

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C-SWARM Center for Shock Wave-processing of Advanced Reactive Materials University of Notre Dame 117 Cushing Hall Notre Dame, IN 46556 cswarm.nd.edu

// Mission A single-discipline center, C-SWARM is part of the NNSA’s Predictive Science Academic Alliance Program II. Our mission is two-fold: to advance predictive computational tools for multiphysics and multiscale modeling of heterogeneous mixtures under extreme conditions — specifically predicting conditions for the synthesis of novel materials using shocks and multiphysics interactions — and to train the next generation of leaders in the field of predictive science so that they can advance microstructure-property relations and can develop new predictive tools to create materials with enhanced properties as society needs them.

C-SWARM Center for Shock Wave-processing of Advanced Reactive Materials