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U236·SUNDAY WORKSHOP: Enhancing Student Learning of Atomic Structure and Properties with nanoHUB Simulation Tools - Constructing Concepts from the Bottom Up
Workshop · Materials Division
Sun. June 26, 2016 9:00 AM to 12:00 PM
Room 262, New Orleans Convention Center
Session Description

Ticketed event: $20.00
It is important that engineering and science students be introduced to the idea of modeling and the use of simulation tools. Models are at the heart of engineering problem-solving, and simulations not only help students understand complex phenomena but also play important roles in research and industry. Computational tools are used to gain insight into the behavior of systems and to shorten the development cycle for new products. High-power computing resources and increasingly sophisticated computational methods now enable simulations that can realistically describe the behavior of many materials, processes and devices [1]. The increasing importance of computational simulations for materials engineering is reflected in the national Materials Genome Initiative (MGI) [2, 3] and recent report on Integrated Computational Materials Engineering (ICME) [4]. Future engineers will likely be required to use advanced simulations to solve many of tomorrow's challenges.

In this workshop, an overview of the wide range of materials simulation tools, learning activities and courses that are available on nanoHUB will be presented, and hands-on activities will focus on using a set of simulation tools that is appropriate for use in introductory materials courses. These tools provide elegant representations of materials that enable students to see and interact with atomic-level structures and processes that are responsible for the behavior of materials. For example, simulations show how macroscopic plastic deformation in metals results from motion of atoms at the nanometer scale. Many other materials concepts can be illustrated through nanoHUB simulations, including Miller planes in a variety of crystal structures, dislocation formation and movement, the role of critical resolved shear stress, the ductile to brittle transformation, atomic behavior during crack propagation and thermal expansion. This workshop will demonstrate how simulations can be integrated into course topics such as tensile testing of materials, thermal response, phase change, and plastic versus brittle failure.

The workshop will provide some background on Molecular Dynamics (MD) simulations, including a perspective on where MD simulations lie in the modelling and simulation landscape, what its strengths for education are, and guidance on the limitations of this technique. A Framework for Effective Use of Research-Grade Simulations in the classroom [6] will also be presented and utilized in the workshop’s activities.

Through the course of the workshop, participants will work on an assignment to assemble a personal collection of material in their own nanoHUB space that includes specific simulation tools, activities and other resources that they can take away and use in their own courses. As instructors personalize and develop their own activities around simulation tools, they can share these materials through collections or formal nanoHUB publications. The workshop will be conducted utilizing a nanoHUB group, wherein the participants and instructors can communicate and collaborate after the conclusion of the workshop, providing one another with ongoing support.

Each participant is encouraged to bring a laptop computer or tablet with wireless internet connectivity and create a free account before the workshop in order to fully take part in the hands-on activities.


[1] Alejandro Strachan, Gerhard Klimeck, Mark Lundstrom, "Cyber-Enabled Simulations in Nanoscale Science and Engineering," Computing in Science and Engineering, vol. 12, no. 2, pp. 12-17, March/April, 2010. DOI Bookmark:
[2] “Materials Genome Initiative”,, 2008, (accessed Oct. 2015)
[3] Materials Genome Initiative National Science and Technology Council Committee on Technology Subcommittee on the Materials Genome Initiative, “The Materials Genome Initiative Strategic Plan”, Washington, D.C. (2014)
[4] Committee on Integrated Computational Materials Engineering, National Research Council, “Integrated Computational Materials Engineering: A Transformational Discipline for Improved Competitiveness and National Security”, The National Academies Press, Washington, D.C. (2008)
[5] K.A. Douglas, T.A. Faltens, H.A. Diefes-Dux, and K. Madhavan, “A Framework for Integrating Simulations into Engineering Lessons,” in Proceedings of the 2015 ASEE Annual Conference and Exposition, Seattle, WA, June 2015, Session T541.

  1. Dr. Tanya Faltens

    Purdue University, West Lafayette (College of Engineering)

    Dr. Tanya Faltens is the Educational Content Creation Manager for the Network for Computational Nanotechnology (NCN), and NSF-Funded project that created the open access cyber-platform. Her technical background is in Materials Science and Engineering (Ph.D. UCLA 2002), and she has several years’ experience in hands-on informal science education, including working at the Lawrence Hall of Science at UC Berkeley. While at Cal Poly Pomona, she taught the first year engineering course, mentored undergraduate capstone research projects, and introduced nanoHUB simulation tools into the undergraduate curriculum in materials science and engineering and electrical engineering courses. Much of her work has focused on introducing STEM concepts to broad audiences and encouraging students, including women and others in traditionally under-represented groups, to consider graduate school.

    Some of Dr. Faltens' current projects include investigating the value added to education by incorporating simulations, creating pathways to introduce a diverse range of students to research opportunities that involve computational simulations, connecting with teaching faculty to share ideas on how nanoHUB simulations and other educational resources can be used in their courses, and growing the Materials Science community on nanoHUB

  2. Dr. Lan Li

    Boise State University

    Dr. Lan (Samantha) Li is an Assistant Professor of Materials Science and Engineering and a leader of Materials Theory and Modeling group at Boise State University in Boise, ID. Her general research interest is theoretical and computational materials science, specifically using density functional theory and multiscale modeling approaches to develop materials with desired properties and performance. Dr. Li finished her doctorate in Nanomaterials at the University of Cambridge in the UK in 2006, followed by working in the Bio-Nano Electronic Research Center at Toyo University in Japan. She conducted her research as a post-doc associate on the theoretical and computational studies of metal-fullerene nano-systems, hydrogen-storage materials, and metal oxide thin films at the Department of Physics, University of Florida. She then joined the Center for Materials Informatics at Kent State University in Ohio, and worked in collaboration with various national labs and universities on the development of computational materials research code projects and the transformation of these research codes into modules suitable for effective use in undergraduate education. In 2011, she was a NIST-ARRA senior fellow at the National Institute of Standards and Technology (NIST) in Gaithersburg, MD, working on energy and sustainability.
    Dr. Li was awarded a senior fellowship by the American Recovery and Reinvestment Act (ARRA) Program in 2011 and a Young Leader Professional Development Award by the Minerals, Metal and Materials (TMS) society in 2014. She presently serves in the TMS Integrated Computational Materials Engineering (ICME) Committee and ACerS (American Ceramic Society) Electronic Division.

  3. Dr. Susan P. Gentry

    University of California, Davis

    Dr. Susan P. Gentry is a Lecturer with Potential Security of Employment in the Materials Science and Engineering department at the University of California, Davis. Dr. Gentry received her B.S. from Northwestern University and completed a Ph.D. and postdoctoral research at the University of Michigan, all in Materials Science and Engineering. During her time at the University of Michigan, she received training on educational pedagogy and taught and developed content for the undergraduate laboratory course. In her current position at UC Davis, she is integrating computational modules into the undergraduate and graduate materials curriculum. She is specifically interested in students’ computational literacy and life-long learning of computational materials science tools.

  4. Mr. Sam Reeve

    Purdue University, West Lafayette (College of Engineering)

    Sam Reeve is PhD student in Materials Engineering at Purdue University in West Lafayette, IN. His interests fall in the intersection between materials and computational sciences, focusing primarily on atomistic simulations. He uses uncertainty quantification within many types of materials modeling and multi-scale approaches towards making better predictions. He has also co-authored multiple nanoHUB tools enabling online simulation for research and education. Sam obtained his B.S. in Materials Engineering from Iowa State University in 2013. In 2015 he was awarded the Magoon Award for excellence in undergraduate teaching from the Purdue University College of Engineering.

  5. Leidy Lorena Alzate-Vargas

    Purdue University, West Lafayette (College of Engineering)

    Lorena Alzate-Vargas is a PhD student in Materials Engineering at Purdue University, where her research involves advanced molecular dynamics simulations of polymers. Lorena obtained her undergraduate degree in Physics in 2014 from Universidad EAFIT in Medellin, Colombia, where she did atomistic simulations using DFT calculations to find properties of novel materials, especially the new stoichiometric CrN compounds. This work won her the university's award for the best undergraduate thesis project. Lorena subsequently went to Purdue in 2013 for a research internship focusing on atomistic simulations of polymers, which has led to her current study of the chain dynamics of polymers for applications in NEMS and MEMS.

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