In the pharmaceutical industry, drug discovery never stops. Rather than relying on off-the-shelf molecules, researchers constantly seek new molecules that could make for better therapeutics. Their process pairs computational drug discovery with high-throughput experimentation and molecule scale-up through clinical testing, creating an iterative innovation engine from discovery to market. Now, in a repurposed pharmaceutical lab outside Chicago, IL, scientists and engineers at NuMat are using similar computationally driven processes to upend advanced materials commercialization.
Rather than buying readily available materials off the shelf, NuMat has created a proprietary innovation engine for molecular engineering: a workflow that rapidly discovers, synthesizes, scales, and integrates next-generation materials into fully-engineered products and systems that solve persistent innovation challenges in the electronics, life sciences, industrial, and defense sectors.
NuMat has applied this workflow to the commercialization of metal-organic frameworks – or MOF – a class of highly programmable nanoporous materials that enable engineers to approach problems with new, precisely tailored solutions at the atomic level. The approach has dramatically reduced idea-to-product commercialization cycles and created a sustained competitive advantage for NuMat partners and customers in the market.
Creating Solutions to Materials Commercialization
True material innovation is hard. The discovery process is complex and fundamentally limited by both R&D resources and the ingenuity of the human mind. And discovery is only the beginning: While novel materials have fundamental properties that may be compelling at small scale, they are often divorced from end-product or process performance once integrated into a full-scale system.
While many specialty chemical companies aspire to participate in the full value chain – from material discovery to end-product — few have successfully bridged this capability gap. It can take 20 years or more to complete a commercialization cycle from material discovery to market adoption. Even when new materials are available, many technology companies lack the expertise to scale them up, and thus must design systems around existing off-the-shelf materials. As a result, new products and processes often only realize incremental improvements and line extensions, limited by the performance characteristics of existing materials such as carbons, zeolites, or silicas.
NuMat is creating a new way forward by:
- Designing purpose-built MOF materials that meet end-product requirements for targeted applications
- Leveraging high-performance computing and high-throughput experimentation to dramatically reduce commercialization cycles
- Investing in the capabilities required to fully commercialize material-enabled products – from discovery to scale-up, product design, and manufacture
In doing so, we are moving on the leading edge to create new markets and industries enabled by fundamental scientific advancements in chemistry and material science.
Designing with Purpose
Traditionally, new materials like MOFs have been independently discovered and synthesized by chemical companies or academic labs, and then a technology company will purchase available samples to test them for a product or process of interest. Unfortunately, this process does not translate well for MOFs.
As there are a near-infinite number of MOF structures, testing a material that is not tailor designed for a specific use case will typically not work in a fully engineered system. This is especially true for products and processes that require complex chemistries to achieve system-level performance requirements. An off-the-shelf MOF, however well marketed, will invariably fail to achieve system-level performance requirements, leading to market misperception of material class viability.
In our new integrated model, we design the material for the system, versus designing the system around the material. Computational scientists, chemists, and engineers work collaboratively with our partners to define market requirements for success and then work backwards to design, validate, scale, and integrate tailor-designed materials into novel products and processes.
Creating a Computational Engine
NuMat has pioneered the use of supercomputing to discover and select the right MOF for the right application. While MOFs have been studied and synthesized in labs the world-over for the past two decades, only recently have academic researchers at leading institutes such as Northwestern, Berkeley, and Georgia Tech begun applying state-of-the art computational tools to accelerate the discovery of novel structures and help guide fundamental understanding of structure-property relationships.
Computationally-driven high-throughput screening can take the infinite world of MOFs and bring it down to only the most promising candidates to be validated in the lab. This requires sophisticated algorithms that can run fast, accurate, high-powered simulations of millions of structures at a time.
As cloud computing has become more affordable over the last several years, the process of screening potential MOFs has become significantly cheaper and faster. Whereas 10 years ago, it may have cost tens of thousands of dollars and a full team of computational scientists months to run limited simulations, complex simulations on millions of structures now occur in just days and for a fraction of the cost. Computational cost will only continue to decrease with emerging technologies such as quantum computing.
Bringing computational screening to MOFs has changed materials discovery from a slow, laborious, and happenstance process to one which is fast, robust, and data-driven, amplifying human scientific ingenuity with the power of supercomputers.
NuMat has led the way by merging together once-separate experimental and computational disciplines, to create a powerful prediction-meets-data feedback loop in how materials are discovered, screened, and validated. This has created an entirely new workflow that enables MOFs to be scaled and integrated into fully engineered products and processes.
Developing an End-to-End Solution
While computational tools are a powerful R&D accelerator, material design is ultimately an iterative process that requires experimental validation and a rapid feedback loop. After initial computational screening, NuMat selects the most promising material candidates for synthesis based on both their predicted properties and how well they will scale and perform once integrated into a specific application.
All synthesized samples undergo rigorous high-throughput analytical and characterization testing to match predicted performance with experimental data. The computational team then refines the model as needed to further improve the material selection process. This rapid feedback loop enables NuMat to quickly hone in on a set of targeted structures for scale-up, while also creating a wealth of proprietary data on the MOF structures that can be leveraged across diverse product platforms.
After experimental validation, high-potential materials transition to the pilot lab, where a team of process engineers scale materials from grams to kilograms or ton-scale for prototype testing. Depending on the application, these materials are then functionalized or formed into engineered shapes. Next, application and design engineers integrate the materials into purpose-built, pilot-scale prototype systems for validation. This can take the form of separation, purification, filtration, or catalytic units at 1/100th to full scale. Additional customer-specific qualification testing may include cycle, purity, yield testing under a range of real-world operating conditions – all done in-house.
Based on system-level performance data, the design of a material may be adjusted, or the team may go back to earlier stages in the material selection process to meet the performance requirements. This feedback-driven process is crucial to the workflow, occurring in the majority of our product development and enabling unprecedented customization for our customers.
After system validation, a team of manufacturing, quality, and commercial experts will work directly with partners and customers in transitioning products to market. Often, NuMat owns the global supply-chain, from commercial scale-up of materials, to end-product or skid assembly and manufacture in our ISO:9001 certified facility – the first in the world dedicated to MOF-enabled products.
Making a Materials Shift
The marriage of materials and systems design has led to a meaningful leap forward in NuMat’s ability to commercialize MOF-enabled products. The workflow we have created is replicable and transferable in filling the broader commercializing gap between materials discovery and end-product engineering. Through this process, we are creating new high-value markets across a variety of sectors, from electronics and life sciences to industrial and defense.
This shift follows a larger global trend in design and innovation – one in which companies are increasingly creating new workflows that are less reliant on outside suppliers so that they can better customize and innovate. Think of how Apple is now creating its own chips, how Google is buying underwater Internet cables, or how Tesla has created its own auto parts. That’s how we see the future of materials innovation.
We want to work with technology collaborators across industry to molecularly engineer next-generation materials that will fundamentally change what is possible. Rather than existing in a vacuum, we see materials design as just one part of the innovation engine that must work in concert with systems engineering in order to create new solutions to move society forward.
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