Short Programs
Materials By Design
Date: June 17-20, 2013 | Tuition: $2,750 | Continuing Education Units (CEUs): 2.1
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Course Summary | Learning Objectives | Who Should Attend | Program Outline | Schedule | Lecturers | Location | Links & Resources | Updates
Course Summary
The demand for high-performance materials with superior mechanical properties, flexibility, and resilience calls for a new design paradigm in which multiple levels in a material’s structure (chemical/molecular, microstructure, topology, shape) are optimized. This requires new engineering tools that can be applied at multiple scales. Advances in computational science have resulted in new multiscale simulation tools, which have revolutionized the way we analyze, design, and manufacture such advanced materials. This course covers the science, technology, and state of the art in atomistic, molecular, and multiscale modeling, applied to mechanical properties of materials, as a tool used here to understand materials failure from “first principles” (the level of a material’s chemical building blocks to the engineering scale), and to apply a “learning-from-failure approach” to construct de novo materials with novel properties. Participants will learn state-of-the-art techniques, such as molecular dynamics, molecular mechanics, coarse-graining, parallel replica, and other enhanced sampling techniques, used to cover a range of length- and time-scales.
The course will focus on practical problem-solving computational tools paired with a detailed discussion of experimental techniques to probe the ultimate structure of materials, emphasizing tools to predict key mechanical properties such as strength, toughness, deformability, and elasticity. Web-based tools for simulation of materials failure will be introduced and applied in hands-on training in computational labs. Case studies of molecular mechanics, bio-inspired composites, and dynamic fracture of composites and polymers will be presented and carried out by participants in computational labs. Simulation codes, algorithms, and details of the implementations of different simulation technologies, including validation, will be presented, including practical issues such as supercomputing (hardware and software), parallelization, Graphics Processing Computing (GPU), and others. Specific focus is on structural polymers and composites, including innovative material platforms such as carbon nanotubes, graphene, and protein materials for bio-inspired materials. The program includes a discussion of nanotechnology challenges and opportunities in the context of hierarchical and bio-inspired materials.
Learning Objectives
The participants of this course will be able to:
- Understand the state of the art of multiscale modeling (background/historic context, theory, applications, and limitations, including basic physics, chemistry, force fields and potentials, sampling methods, and upscaling methods)
- Understand modeling with respect to multiscale experimental tools (background/historic context, theory, applications and limitations), with an in-depth discussion of validation, including detailed understanding of force fields (chemical, quantum mechanical, reactive/ReaxFF, etc.)
- Critically evaluate and apply the use of computational tools in materials design (synthesis and testing) – molecular mechanics, nanotechnology, multiscale and hierarchical materials, etc.
- Describe applications of the multiscale paradigm to composites and bio-inspired materials, with a focus on hierarchically structured materials with enhanced mechanical properties (fracture toughness, strength, resilience)
- Implement and use simulation tools to carry out simulations (includes hands-on exposition to codes such as NAMD, GROMACS, LAMMPS, and others that can be applied to a very broad range of materials ranging from metals to polymers)
- Demonstrate the synthesis of computationally designed hierarchical composites using 3D printing and other manufacturing techniques, followed by subsequent mechanical testing. Includes validation of computational predictions, specifically focused on fracture toughness and strength.
Who Should Attend
This course will be of interest to scientists, engineers, managers, and policy makers working in the area of materials design, development, manufacturing, and testing. The program is of particular interest to industries where highly functional materials tailored for specific purposes are needed. The focus on mechanical properties includes domains such as biomaterials and implants, adhesives, construction materials, and structural materials for the aero-astro and automotive industries.
Program Outline
Participants will be exposed to both theoretical and applied concepts and systematically learn the basic methods in this emerging field of computational materials science, allowing them to understand this new technology in the context of their specific material applications. The focus on materials failure enables numerous high-impact applications where materials are designed for structural applications and where fracture processes are critical for the material’s durability.
Applied case studies include hierarchical composites, carbon nanotube and silk-based fibers, and “on-demand” protein-based biomaterials. Through these examples, participants will learn how the merger of traditional notions of “material” and “structure” enables an expanded design space in which new material properties can be achieved by simply rearranging a material’s basic elements, rather than introducing new ones. The systems perspective to materials design used here opens new paths towards understanding, designing, and predicting complex materials behavior for the development of “ultimate materials” that combine the best of all basic elements and that amplify the properties of the building blocks in a synergistic manner.
Detailed lecture notes will be provided with numerous examples and references to the literature sources, articles, and weblinks. The program includes a detailed discussion of manufacturing techniques including 3D printing, self-assembly, microfluidics, and other technologies. We will distribute and analyze material samples designed based on multiscale simulations and manufactured using 3D printing and other techniques. The program includes morning lectures (9 am-12:30pm) and afternoon labs (1:30-5 pm). A reception will be held on Day 1 and ample opportunities to meet with the instructor and to network with other participants will be provided.
The program is based on two textbooks written by the instructor (will be distributed to all participants):
- [1] M.J. Buehler, Atomistic Modeling of Materials Failure, Springer, 2008
- [2] S.W. Cranford, M.J. Buehler, Biomateriomics, Springer, 2012
Course schedule and registration times
Class runs 9:00 am - 5:00 pm Monday - Thursday.
Registration is on Monday morning from 8:15 - 8:45 am.
About The Lecturers
Markus J. Buehler
Markus J. Buehler is an Associate Professor in the Department of Civil and Environmental Engineering at the Massachusetts Institute of Technology, where he directs the Laboratory for Atomistic and Molecular Mechanics (LAMM). Buehler’s research focuses on bottom-up modeling and simulation of structural and mechanical properties of biological, bio-inspired, and synthetic materials across multiple scales, with a specific focus on materials failure from a nanoscale and molecular perspective. Buehler has published more than 190 articles on computational materials science, nanotechnology, and nanoscience; authored two monographs; and given several hundred invited, keynote, and plenary talks across the world. He was cited as one of the top engineers in the United States between the ages of 30-45 through invitation to the National Academy of Engineering-Frontiers in Engineering Symposium of the National Academy of Engineering.
Buehler received the National Science Foundation CAREER award, the United States Air Force Young Investigator Award, the Navy Young Investigator Award, and the DARPA Young Faculty Award. In 2010 his work was recognized by the Presidential Early Career Award for Scientists and Engineers (PECASE), the highest honor bestowed by the United States government on outstanding scientists and engineers in the early stages of their careers.
Links & Resources
Video/Audio:
- Engineered Spider Silk - Taking Cues from Biological Materials
- Examining Failure to Test Limits of Materials Function
- Materials Simulation Through Computation and Predictive Models
- Using Computation to Validate Predictability of Materials Models
News/Articles:
- Seeing the music in nature
From spider webs to tangled proteins, Markus Buehler finds the connections between mathematics, molecules and materials. - Envisioning Silk Stronger Than Steel
Location
This course takes place on the MIT campus in Cambridge, Massachusetts. We can also offer this course for groups of employees at your location. Please contact the Short Programs office for further details.
