The Importance of Chemical Research to the U.S. Economy (2022) / Chapter Skim
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4 Emerging Areas in the Chemical Sciences
4 Emerging Areas in the Chemical Sciences
Pages 101-132
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From page 101... ...
• Access to data that are collected and presented in a standardized format will help advance these four key technologies and accelerate chemical research generally. • Chemical measurement is becoming faster, smaller, and more accurate, which is driv ing new research with increasing accessibility to measurement capabilities and the subsequent measurement data.
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From page 102... ...
There have been many reports and review articles that cover different aspects of measurement in the chemical sciences, and every area of chemical research benefits from frequent new advances in measurement. The committee chose to focus on advances in measurement and analytical chemistry that benefit all disciplines of the chemical sciences.
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From page 103... ...
. This technique, along with other measurements of electrocatalysis such as surface plasmon resonance, will help drive the basic chemical research needed for the optimization of fuel cells.
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From page 104... ...
Continued improvement in our understanding of basic chemical principles will enable analytical chemistry to better utilize all of these different techniques, and those insights will continue to improve imaging technologies for chemical research, as well as research in a variety of other fields. One area on this list that has generated a lot of interest is the use of quantum principles to enhance sensing and imaging technologies.
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From page 105... ...
. Analysis of chemical measurements has benefited greatly from the use of data interpretation algorithms that use ML and AI principles.
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From page 106... ...
SOURCE: Puthongkham et al., 2021. 4.1.3 Increased Accessibility of Chemical Measurement Many chemical measurement tools are getting smaller, more portable, and cheaper.
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From page 107... ...
. Getting to where point-of-care diag nostics are widely distributed, reliable, sensitive, and accurate required decades of fundamental chemical research to improve chemical sensors and understand how to identify the target chemical in each test.
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From page 108... ...
The idea of democratic analytical chemistry is that measurements and instrumentation are available to any user directly (taking the measurements yourself) or indirectly (analyzing the measurement data from others)
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From page 109... ...
As analytical chemistry increases in complexity, there is also an opportunity to be more innovative in the implementation of green and sustainable practices in chemical measurement. 4.2 AUTOMATION The earliest mention of laboratory automation is from 1875 when chemists developed a device to "wash filtrates unattended" (Olsen, 2012)
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From page 110... ...
Robots enable parallel experiments in screens for catalysts for chemical transformations and for optimizing conditions for chemical reactions of interest. This is exemplified by the Merck Center for Catalysis at Princeton University, where a robotic system facilitates the setup, monitoring, and characterization of thousands of reactions in parallel.3 It is equipped to dispense desired quantities of solid reagents and solutions in ambient atmospheres or in the inert atmosphere of a glovebox.
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From page 111... ...
4.2.2.1 Automated Chemical Synthesis Using Flow Chemistry Some of the most promising platforms for automating solution-phase chemistry are based on a subdiscipline of chemistry called "flow chemistry," in which chemical reactions are effected by the controlled pumping of the input stream, and the mixture of solutions and reagents is developed and studied (Figure 4-4) (Hartman, 2020)
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From page 112... ...
. The combination of automated flow chemistry with comparably automated product and data analysis promises to change drug discovery and other areas within the chemical industry by giving us the ability to synthesize a wide range of organic matter (Li et al., 2015)
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From page 113... ...
Importantly, automation, HTE, and data capture can play an important role in sustainability, especially in processes where automation can help optimize green and sustainable reaction conditions. These technologies can also help with sustainability in areas such as early-stage drug discovery where microscale or nanoscale HTE uses minute amounts of chemicals to find the desired reaction condition, and data science will enable researchers to get to the end point with far fewer experiments.
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From page 114... ...
Early discoveries in computational chemistry include development of quantum chemistry and theories of chemical bonding of atoms in molecules (Esposito and Naddeo, 2014) , the chemical ensembles of statistical thermodynamics that describe interactions between molecules (Gibbs, 2010)
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From page 115... ...
There have been many reports and review articles that cover the current state of the art for computational chemistry, and every area of chemical research benefits from frequent new advances in computational power and algorithm development. While this chapter and many other sections in the report point out some specific and important examples, the committee chose to focus on chemistry-enabled advances in computational hardware that benefit all disciplines of the chemical sciences and that have the potential for transformative impact on the types of chemistry challenges that can be addressed by computational chemistry algorithms.
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From page 116... ...
The most efficient supercomputers are tracked using the Green500 List.7 However, the energy efficiency seen in supercomputing has not been incorporated into all aspects of computing. This is especially true for data analytics of increasingly large data sets, which is a critical aspect of chemical research and will only grow in importance.
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From page 117... ...
EMERGING AREAS IN THE CHEMICAL SCIENCES 117 FIGURE 4-7 Chemistry usage of XSEDE and INCITE supercomputer systems by discipline of research.
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From page 118... ...
As transistors are reaching scales at the size of atoms, we can go no smaller. In addition, as computation has become a regular and important component of chemical research, and data science becomes embedded across a wide range of disciplines, energy consumption becomes a limiting factor.
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From page 119... ...
Thus, incorporating quantum computers into computational chemistry workflows is a promising use of this emerging technology. 4.3.2.2 Biology-Inspired Computer Architecture Neuromorphic computers, also referred to as "brain-inspired computing," aim to maximize the energy efficiency of computational processing and communication, thereby offering a low-energy computing platform, especially when combined with accelerators designed with the same principles (Schuman et al., 2017)
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From page 120... ...
Solving this challenge will require true multidisciplinary research at the intersection of chemistry, biology, neuroscience, and computer science. 4.4 CATALYSIS Catalysts are used in most of the chemical reactions that make commonplace products, such as fuels, food, pharmaceuticals, synthetic fibers, and plastics.
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From page 121... ...
Both types of catalysts are employed in the chemical economy; however, because homogeneous catalysts are less thermally stable at the elevated temperatures used in many high-volume petrochemical applications, heterogeneous catalysts are more commonly used. More than 80% of industrial catalytic processes are based on heterogeneous catalysis where the catalyst exists as a solid and the reactants are present in a gas and/or a liquid phase surrounding the catalyst (Wacławek et al., 2018)
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From page 122... ...
In this way, heterogeneous single-metal-site catalysis introduces new opportunities for bridging homogeneous and heterogeneous catalysis. Supported ionic liquid phases (SILPs)
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The difference in pres sure introduces the so-called "pressure gap" in the knowledge accrued from traditional surface science experiments and practical heterogeneous catalysis. To bridge this gap, surface science techniques that do not require UHV conditions are being developed.
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From page 124... ...
A better fundamental understanding of the physicochemical processes underlying SILP catalysis as well as its stability in multiphase environments is key to broader practical application of this uniquely tunable system. 4.4.2 Reemergence of Photocatalysis, Electrocatalysis, and Biocatalysis While alternative methods to classical metal-based catalysis, such as photocatalysis, electrocatalysis, and biocatalysis, have been under consideration for decades as useful methods to drive chemical reactions, they are recently experiencing a resurgence in popularity as alternative methods to classical metal-based catalysis (Figure 4-10)
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From page 125... ...
Photochemical reaction rates are dependent on the local light intensity; thus, the reactor configuration and light source placement are critical to reaction performance. Reactors with shallow dimensions provide efficient irradiation of the entire reaction medium and would be favored for photochemical reactions.
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With these advances in light sources, catalysts, and flow technology, photocatalytic reactions can be performed with precise control over the reaction progress (Buglioni et al., 2022)
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From page 127... ...
4.4.2.3 Biocatalysis As nature's catalysts, driving biochemical reactions for billions of years, it may seem peculiar to highlight enzymes as an emerging area of chemical research leading to new and impactful applications. Furthermore, biologically driven catalytic processes used for food and beverages date back to the earliest known civilizations.
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From page 128... ...
, proving that biocatalytic production systems are scalable. But a significant breakthrough, based on fundamental chemical and biological research, has been the development of methods for precisely modifying the structure, and hence the function, of enzymes.
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From page 129... ...
Advances in heterogeneous catalysis, materials science, and process engineering are needed to effectively decarbonize current ethylene manufacturing (Gao et al., 2019)
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From page 130... ...
This is an example of fundamental chemical research where experimentation and theory intersect to produce some groundbreaking possibilities for catalytic processes. Plasma-driven heterogeneous catalysis is another area that shows promise for the chemical transformation of hard-to-activate molecules such as N2, CO2, and CH4, all relevant in ammonia synthesis and in mitigating greenhouse gas emissions (Mehta et al., 2019)
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From page 131... ...
4.5 CONCLUSIONS This chapter explored state-of-the-art tools and technologies in the chemical sciences that are enabling, and enabled by, fundamental research. Advances in measurement, automation, computation, and catalysis have already driven chemical research forward, and there are many examples where advances in these tools have created subsequent advances in chemistry.
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From page 132... ...
Conclusion 4-1: Chemistry is an enabling scientific discipline that will continue to have the largest impact on society when chemists collaborate with experts from other areas such as engineering, biology, physics, computation, and data science to generate new fundamental knowledge and create translational impact at larger scales. Conclusion 4-2: Measurement, automation, computation, and catalysis are the enabling tools and technologies of fundamental chemical research that will have a substantial impact on both the adoption of novel methodologies and future discoveries in the chemi cal economy.
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