Predictive Modeling for Materials Design

As the demand for high-performance materials with superior properties, flexibility and resilience grows, a new design paradigm from the molecular scale upwards has revolutionized our ability to create novel materials, and is being fueled by transformative progress in additive manufacturing that allows us to move from a computer model to physical product. This course covers the science, technology, and state-of-the-art in atomistic, molecular, and multiscale modeling, synthesis, and characterization, as well as a variety of manufacturing methods to control structure of materials from the molecular to the macroscale, within the framework of materiomics. The course introduces a variety of computational tools that range from multiscale modeling to the use of machine learning and artificial intelligence in materials design and addresses how these tools can be coupled to manufacturing methods.  

Through lectures and hands-on labs, participants will learn how superior material properties in nature and biology can be mimicked in bioinspired materials for applications in new technology. Bridging vast hierarchies of length- and time-scales, this course trains participants in applications to polymers, metals, ceramics as well as composites and sustainable construction materials. The goal of this new approach is to construct, in a bottom-up manner, atomically-precise products through the use of molecular design and manufacturing, allowing the fabrication a vast array of designs.

This course was previously titled "Multiscale Materials Design."

Earn a Professional Certificate in Innovation and Technology

Multiscale Materials Design may be taken individually or as an elective course for the Professional Certificate Program in Innovation and Technology.

MMD Flyer

Lead Instructor(s): 

Markus Buehler


Jun 10, 2019 - Jun 14, 2019

Course Length: 

5 Days

Course Fee: 





  • Registration opening soon

It is highly recommended that you apply for a course at least 6-8 weeks before the start date to guarantee there will be space available. After that date you may be placed on a waitlist. Courses with low enrollment may be cancelled up to 4 weeks before start date if sufficient enrollments are not met. If you are able to access the online application form, then registration for that particular course is still open.

Registration for 2019 will open this fall

Participant Takeaways: 

Takeaways from this course include:

  • Practical problem-solving computational tools paired with a detailed discussion of experimental techniques to probe, understand, and design the ultimate structure of materials—from atoms upwards
  • How to use the tools to predict mechanical properties such as strength, toughness, deformability, and elasticity, as well as optical, thermal, and electronic properties
  • How to use multiscale tools in energy recovery and sustainable materials and structures
  • Demonstrate the synthesis of computationally-designed hierarchical composites using 3D printing and other advanced manufacturing techniques, followed by subsequent mechanical testing. Includes validation of computational predictions, focused on fracture toughness and strength
  • Critically evaluate and apply the use of computational tools in materials design (synthesis and testing) – molecular mechanics, nanotechnology, multiscale and hierarchical materials, and emerging materials technologies
  • The fundamentals and codes to perform state-of-the-art techniques, such as molecular dynamics, molecular mechanics, and coarse-graining, used to cover a range of length- and time-scales

Who Should Attend: 

This course will be of interest to scientists, engineers, managers, and policy makers working in the areas of materials design, development, manufacturing, or testing, who are interested in understanding how to optimize a material’s structure and performance. It should appeal to anyone working in materials or in an industry that builds on a material interaction platform (such as pharmaceuticals, regenerative medicine, energy, or civil engineering materials such as concrete) and who is interested in understanding how to optimize a material’s structure and performance. The focus on mechanical properties will include domains such as biomaterials and implants, adhesives, construction materials, and structural materials for the aero-astro, manufacturing, and automotive industries. There are no prerequisites for the course.

Computer Requirements:

Laptops are required for this course. Software used will include Visual Molecular Dynamics and web-based tools. Tablets will not be sufficient for the computing activities performed in this course.

Program Outline: 

Participants will be exposed to theoretical, applied and hands-on experimental concepts and systematically learn the basic methods in the emerging field of computational materials science and how it is used to understand, design and manufacture new materials and structures, following a “materiomics” approach. This will allow participants to understand and apply this new technology in the context of their specific material applications in a range of disciplines. The focus on materials design for new functional properties impacts numerous high-impact applications, to “make nano big” (upscaling of nanotechnology to real-world applications). These include, but not limited to, materials designed for structural applications, electronics and biomedical areas, with increased flexibility, resilience and durability and fracture resistance, and the exploration of unconventional source feedstocks for materials fabrication (e.g. biomass derived, or additives to conventional sources).

The goal of this new approach is to construct, in a bottom-up manner, atomically-precise products through the use of molecular design and manufacturing, allowing the fabrication a vast array of designs.

Applied case studies include hierarchical composites, carbon nanotube/graphene and polymer-based nanomaterials, including “on-demand” protein-based biomaterials. Through hands-on examples, participants 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 introduced in this course 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. The course introduces the “universality-diversity-paradigm” that was developed at MIT, to facilitate new material properties from unconventional sources. The course will also discuss the application of new creative approaches towards design, including translation from materials to the arts and music, and how this opens the door to unconventional discovery modes to drive innovation.

Detailed lecture notes and movies/animations 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 (including a broad survey of additive manufacturing techniques), self-assembly, microfluidics, and other emerging technologies. The instructor 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), afternoon labs and teamwork (1:30-4:30 pm). A reception will be held on Monday and ample opportunities to meet with the instructor and to network with other participants, including group teamwork and case studies, will be provided. Participants will have an opportunity to present their areas of interest, if they are interested (not required, optional for those who choose to participate).

The program is based on textbooks and articles written by the instructor, including:

  • [1] M.J. Buehler, Atomistic Modeling of Materials Failure, Springer, 2008
  • [2] S.W. Cranford, M.J. Buehler, Biomateriomics, Springer, 2012
  • Various articles and review papers of recent work, which will be annotated and discussed clearly and in detail during the short course

Course Schedule: 

View 2018 Course Schedule (pdf)

This course runs 9:00am - 5:00 pm each day except for Friday, when it ends at 1:00pm. There is a networking reception in the evening of the first day.

Participants’ Comments: 

Project Coordinator, BluEdge

"I can't think of an area where this course didn't exceed my expectations and I would almost love to take it again."

Professor, ENS Cachan, France

"The content is very relevant. The examples very chosen and explained. Professor Buehler is a gifted teacher. The labs were very lively and enabling to set the theoretical material in the mind.  A great course."

Research Chemical Engineer, US Department of Defense

"An intoxicatingly comprehensive course. It will take weeks to unpack, savor, and apply the techniques taught."


"I also really appreciated the detail that Dr. Buehler went into on each slide. He documented on the slides the key points that he discussed during his lecture."


"Markus Buehler is extremely knowledgeable, and was able to address questions from a very varied audience."



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 complete the Custom Programs request form for further details.


Fundamentals: Core concepts, understandings, and tools (40%) 40
Latest Developments: Recent advances and future trends (40%) 40
Industry Applications: Linking theory and real-world (20%) 20

Delivery Methods: 

Lecture: Delivery of material in a lecture format (70%) 70
Discussion or Groupwork: Participatory learning (15%) 15
Labs: Demonstrations, experiments, simulations (15%) 15



Introductory: Appropriate for a general audience (80%) 80
Specialized: Assumes experience in practice area or field (15%) 15
Advanced: In-depth explorations at the graduate level (5%) 5