blog post

The Materials Genome Initiative (MGI) and the CSN

You’ve probably heard of the Human Genome Project (HGP), which was a collaborative international research program to map and understand all the genes of human beings. The HGP was declared complete in April 2003 and gave us the amazing ability to read the complete genetic blueprint for a human being, leading to a new era of molecular medicine.

So what is the Materials Genome Initiative (MGI)?

DNA

How is the materials genome like the human genome?  (image of DNA by National Human Genome Research Institute, National Institutes of Health)

The MGI is a relatively new initiative designed to develop policy, resources, and infrastructure to support the discovery and manufacture of functional materials at an elevated pace and substantially reduced cost. But why refer to the initiative as a “genome” project? It’s more of a metaphor than a direct analogy to mapping human DNA. My personal interpretation is that a critical component of modern materials discovery, design and manufacture involves integration of a large amount of data of diverse origins, spanning from experimental characterizations through computational/modeling analysis to testing under realistic conditions. How to effectively collect, curate, distribute and use such data is a significant challenge, similar to what the HGP faced during its thirteen-year-long effort. Moreover, researchers hope that the long term impact of MGI on materials research will match that of the HGP on biomedical research.

The MGI was officially launched in 2011 by the federal government1 and involves numerous federal agencies2 such as the Department of Defense, the Department of Energy, the National Science Foundation, NASA, NIST, US Air force and many others.

The Goals of the MGI

MGI diagram

Goals of the Materials Genome Initiative (image courtesy of the Materials Genome Program)

As you can see from the logo above, the MGI is aimed at addressing challenges for materials research in four particular areas: human welfare, clean energy, national security, and next generation workforce development. The plan is to do this by fostering materials innovation infrastructure in the U.S. to promote the integration of novel experimental tools, computational tools, and digital data.

More specifically, in 2014 the National Science and Technology Council published the strategic plan3 that highlighted four sets of goals for the MGI:

  1. Leading a culture shift in materials science research to encourage and facilitate an integrated team approach that links theory/computation, data, and experimentation, and crosses boundaries between academia, national labs, and industry
  2. Integrating experiments with computation and theory and equipping the materials science community with advanced tools and techniques to work across materials classes and address problems that span broad length and time scales
  3. Making digital data broadly accessible and easy to search
  4. Creating the next generation of world-class materials workforce: people who are trained to take advantage of versatile tools and data for careers in academia or industry
continuum

Materials development continuum from discovery to deployment  (image courtesy of the Materials Genome Program)

The development of novel functional materials is a complex process that necessarily involves contributions from many disciplines. It proceeds along a “materials development continuum” (see figure above), from new discoveries through multiple steps like systems design and manufacturing before the technology can be deployed. Promoting integration of diverse experimental and computational techniques in all stages in this continuum is essential to making the process go faster, which is one of the goals of the MGI.

The Nanoporous Materials Genome Center

Since its launch in 2011, the MGI has led to the investment of at least $250 million in new R&D and innovation infrastructure through numerous programs supported by the participating federal agencies. Some examples can be found under “Activities” at the MGI website.

One particular example that I’m familiar with is The Nanoporous Materials Genome Center, which is hosted at the University of Minnesota and supported by the Department of Energy. This center focuses on the design of novel microporous and mesoporous materials (materials with pores, or holes, that are less than 2 nm or 2-50 nm wide, respectively). These materials feature large surface-area-to-volume ratios, which means they have a lot of surface relative to the amount of space they take up. They are therefore uniquely promising as storage, separation media, and catalysts in the context of many energy-relevant processes. (See this post for more on the importance of surface area in nanomaterials.)

The challenge is to design these materials such that they are highly specific, efficient and robust for their intended purposes. The scientists at the Nanoporous Materials Genome Center develop novel computational methods, ranging from quantum mechanical techniques for chemical bond breaking to molecular simulation approaches for molecular adsorption, to help speed up the pace of materials discovery.

MGI Success Stories

One recent success story4 is the development of a metal-organic framework material that is effective for the degradation of nerve agents. This material features high porosity (shown below) and exceptional chemical stability. (For more on using nanotechnology to fight terrorism, check out this blog post.)

NMGC

Computer model of a porous metallic-organic molecule developed for degrading nerve agents.  (image reprinted with permission from Mondloch et al. (2015)4)

As an example of successful digital data sharing among scientists, the Nanoporous Materials Genome Center hosts a repository of experimental and predicted structures and their associated properties for the numerous porous materials that scientists are interested in. In a recent study,5 researchers at the NMGC used the database to computationally analyze methane (natural gas) uptake in over 650,000 different porous materials. This analysis not only led to novel candidate structures for synthesis but also helped change assumptions about the limits of how natural gas can be stored.

Nanomaterials Genome

Example of the Circos diagram of Nanomaterials Genome composition– structure relations proposed by NMGI. (image reprinted with permission from Chian et al. (2015)7)

Another example highlighted in the 2014 strategic plan3 of the MGI concerns the discovery of Li10GeP2S12 (known as PGPS), a new battery material. Using the large amount of data available through the Materials Project,6 researchers were able to predict electrical properties for the material that were different from original expectations. More importantly, the computations also predicted minor changes in the composition that could increase affordability or improve performance, and these predictions were later confirmed experimentally. This example demonstrated the power of computation and data mining for rapidly evaluating emerging materials from experiments and establishing realistic applications.

The Nanomaterials Genome Initiative (NMGI)

Inspired by the HGP and MGI, Chenxi Qian and colleagues recently proposed the Nanomaterials Genome Initiative (NMGI).7 The initial goal is to establish a searchable database that summarizes essential information for the exploding number of nanomaterials that are being studied by researchers and used in commercial products. Information would include key descriptors such as elemental composition, structure, size, shape, surface, degree of imperfection, self-assembly, and how all of those relate to function and utility.

circos

An example of a complete Circos diagram,8 in this case used to show employment effects of European Union exports  (image by AntonioF. Amores)

An important feature of the NMGI concept is to develop powerful visualization techniques (e.g., based on Circos diagrams8 as often seen in the presentation of genomic data) that help organize the diverse information and make them most accessible to the users of the database. Advocates of the system hope that by combining state-of-the-art visualization and data-mining tools, the NMG database will greatly aid researchers in discovering and developing nanomaterials for various applications. Since the on-line publication of Qian’s article in 2014, it is not yet clear what is the status of the NGMI database, which my colleagues and I anticipate to be of great research and educational value.

How does the CSN fit into the picture?

Officially, our Center for Sustainable Nanotechnology (CSN) is not part of the MGI. However, our fundamental goals and operational principles greatly align with those of the MGI. For example, the CSN also strives to foster tight integration of experimental and computational studies for the understanding of how nanomaterials interact with biological systems, and our center promotes interactions among academia, national labs and industry. Many CSN members develop novel experimental and computational tools that will be accessible to the broad nanomaterials community. Finally, we aim to prepare our students and postdocs as the next generation leaders in the workforce for nanomaterials design and application.

As more exciting research results begin to emerge, it is important for the CSN to carefully think about the best strategies to make our data available to the general nanomaterials research community. Perhaps we will be able to team up with the NMGI or related resources such as NanoHub, an online nanotechnology community page.9 Ultimately, the goals of the MGI and the CSN are aligned: to understand and develop next-generation materials technology through the integration of experiments, computations and digital data science.


EDUCATIONAL RESOURCES


REFERENCES

  1. WhiteHouse.gov. About the Materials Genome Initiative, 2014 [website]. Retrieved from:  https://www.whitehouse.gov/mgi
  2. Materials Genome Initiative,n.d. [website]. Retrieved from https://www.mgi.gov/
  3. Holdren, J. et al. Materials Genome Initiative Strategic Plan2014. 
  4. Mondloch, J. et al. Destruction of chemical warfare agents using metal-organic frameworks, Nature Materials, 2015. 14, 512–516. doi: 10.1038/nmat4238
  5. Simon, M., et al. The Materials Genome in Action: Identifying the Performance Limits for Methane Storage, Energy & Environmental Science, 2015. 8, 1190-1199. doi: 10.1039/C4EE03515A
  6. Jain et al.. Commentary: The Materials Project: A materials genome approach to accelerating materials innovation, APL Materials, 2013. 1, 011002. doi: 10.1063/1.4812323
  7. Qian, X., Siler T., & Ozin, G. Exploring the Possibilities and Limitations of a Nanomaterials Genome, Small, 2015. 11, 64-69. doi: 10.1002/smll.201402197
  8. Krzywinski, M. et al. Circos: an Information Aesthetic for Comparative Genomics. Genome Research, 2009. 19, 1639-1645. doi: 10.1101/gr.092759.109
  9. nanoHUB, 2016 [website]. Retrieved from https://nanohub.org/