From The National Institute of Standards and Technology: “To Remove CO2 From the Atmosphere Imagine the Possibilities”

From The National Institute of Standards and Technology

8.24.22

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Rich Press
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Computer simulation methods from NIST help speed up the search for carbon capture materials.

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A rendering from a computer simulation of a porous crystalline material called Zeolitic Imidazolate Framework-8, or ZIF-8. Credit: NIST.

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A conceptual illustration of a porous crystalline material. The red spheres represent voids where CO2 might collect.
Credit: NIST.

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A rendering of the ZIF-8 material with voids represented as yellow spheres. Credit: NIST.

In an effort to reduce the risks from climate change, NIST scientists have set out to discover new materials that can draw planet-warming carbon dioxide (CO2) out of the atmosphere-a technique called “direct air capture.”

Direct air capture materials already exist, but they either cost too much money or consume too much energy to be deployed on a global scale. NIST scientists are using computer simulations to rapidly screen hypothetical materials that have never been synthesized but that might have just the right physical properties to make this technology scalable.

“The traditional way of screening materials is to synthesize them, then test them in the lab, but that is very slow going,” said NIST chemical engineer Vincent Shen. “Computer simulations speed up the discovery process immensely.”

Shen and his colleagues are also developing new computational methods that will accelerate the search even more.

“Our goal is to develop more efficient modeling methods that extract as much information out of a simulation as possible,” Shen said. “By sharing those methods, we hope to speed up the computational discovery process for all researchers who work in this field.”

“Direct air capture” is important because humanity has already profoundly altered Earth’s atmosphere — one third of all the CO2 in the air got there as a result of human activity. “Carbon capture is a way to reverse some of those emissions and help the economy become carbon neutral more quickly,” said NIST chemist Pamela Chu, who leads the agency’s recently launched carbon capture initiative.

Once CO2 is captured it can be used to manufacture plastics and carbon fibers or combined with hydrogen to produce synthetic fuels. These uses require energy but can be carbon neutral if powered by renewables. Where renewable energy isn’t available, the CO2 can be injected into deep geological formations with the goal of keeping it trapped underground.

NIST scientists use computer simulations that calculate a potential capture material’s affinity for CO2 relative to other gases in the atmosphere. That allows them to predict how well the capture material will perform. The simulations also generate images that show how carbon capture works on a molecular scale.

Porous crystalline materials show particular promise for capturing CO2. These materials are made up of atoms arranged in a repeating three-dimensional pattern that leaves voids between them. In this conceptual illustration, the gray bars represent a crystalline material, and the red spheres are the voids.

Electrons are distributed unevenly within the crystal structure, creating an electric field that is attractive in some places and repulsive in others. The contours of that field depend on the types of atoms in the crystal and their geometrical arrangement. If all the forces line up just right, CO2 molecules will be drawn into the voids of the crystal by electrostatic attraction.

Porous crystalline materials can be synthesized with various types of atoms, and the atoms can be configured into many different geometries. The permutations are virtually endless. Computer simulations allow scientists to explore that vast universe of possibilities.

“We can imagine materials that have never existed and predict how they would perform,” said NIST chemical engineer Daniel Siderius.

The computer simulations combine the rules of physics with statistical methods to predict which direction CO2 molecules would move when they come into contact with a capture material — whether they would be drawn into the voids, diffuse out into the surrounding air, or just bounce around randomly in a state of equilibrium.

Most simulation methods predict the behavior of a system at a specified temperature, pressure and density. But modeling methods from NIST allow researchers to extrapolate that data to different conditions.

“Say you’ve estimated the behavior at one temperature, but you want to know what would happen at a different temperature. Typically, you would have to run a new simulation,” Siderius said. “With our tools, you can extrapolate to different temperatures without having to run a new simulation. That can save a lot of computing time.”

Currently, the best-performing process for industrial-scale carbon capture works by bubbling air through a chemical solution. But capturing the CO2 is only half the process. It then has to be removed from the solution so it can be stored and so the solution can be used again. This requires heating the solution to a high temperature, which takes a lot of energy.

The NIST researchers hope to find a material that will extract CO2 from the atmosphere at normal temperatures and pressures but release it in response to relatively small changes in heat or pressure. The ideal process will be low cost, both financially and energy-wise, and not produce toxic end products.

“We haven’t hit on the ideal materials yet,” Siderius said, speaking of the wider community of scientists who are working on this problem. “But there are a lot of potential materials out there, and new simulation methods can help us find them more quickly.”

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Background

The Articles of Confederation, ratified by the colonies in 1781, contained the clause, “The United States in Congress assembled shall also have the sole and exclusive right and power of regulating the alloy and value of coin struck by their own authority, or by that of the respective states—fixing the standards of weights and measures throughout the United States”. Article 1, section 8, of the Constitution of the United States (1789), transferred this power to Congress; “The Congress shall have power…To coin money, regulate the value thereof, and of foreign coin, and fix the standard of weights and measures”.

In January 1790, President George Washington, in his first annual message to Congress stated that, “Uniformity in the currency, weights, and measures of the United States is an object of great importance, and will, I am persuaded, be duly attended to”, and ordered Secretary of State Thomas Jefferson to prepare a plan for Establishing Uniformity in the Coinage, Weights, and Measures of the United States, afterwards referred to as the Jefferson report. On October 25, 1791, Washington appealed a third time to Congress, “A uniformity of the weights and measures of the country is among the important objects submitted to you by the Constitution and if it can be derived from a standard at once invariable and universal, must be no less honorable to the public council than conducive to the public convenience”, but it was not until 1838, that a uniform set of standards was worked out. In 1821, John Quincy Adams had declared “Weights and measures may be ranked among the necessities of life to every individual of human society”.

From 1830 until 1901, the role of overseeing weights and measures was carried out by the Office of Standard Weights and Measures, which was part of the U.S. Coast and Geodetic Survey in the Department of the Treasury.

Bureau of Standards

In 1901 in response to a bill proposed by Congressman James H. Southard (R- Ohio) the National Bureau of Standards was founded with the mandate to provide standard weights and measures and to serve as the national physical laboratory for the United States. (Southard had previously sponsored a bill for metric conversion of the United States.)

President Theodore Roosevelt appointed Samuel W. Stratton as the first director. The budget for the first year of operation was $40,000. The Bureau took custody of the copies of the kilogram and meter bars that were the standards for US measures, and set up a program to provide metrology services for United States scientific and commercial users. A laboratory site was constructed in Washington DC (US) and instruments were acquired from the national physical laboratories of Europe. In addition to weights and measures the Bureau developed instruments for electrical units and for measurement of light. In 1905 a meeting was called that would be the first National Conference on Weights and Measures.

Initially conceived as purely a metrology agency the Bureau of Standards was directed by Herbert Hoover to set up divisions to develop commercial standards for materials and products. Some of these standards were for products intended for government use; but product standards also affected private-sector consumption. Quality standards were developed for products including some types of clothing; automobile brake systems and headlamps; antifreeze; and electrical safety. During World War I, the Bureau worked on multiple problems related to war production even operating its own facility to produce optical glass when European supplies were cut off. Between the wars Harry Diamond of the Bureau developed a blind approach radio aircraft landing system. During World War II military research and development was carried out including development of radio propagation forecast methods; the proximity fuze and the standardized airframe used originally for Project Pigeon; and shortly afterwards the autonomously radar-guided Bat anti-ship guided bomb and the Kingfisher family of torpedo-carrying missiles.

In 1948, financed by the United States Air Force the Bureau began design and construction of SEAC: the Standards Eastern Automatic Computer.

The computer went into operation in May 1950 using a combination of vacuum tubes and solid-state diode logic. About the same time the Standards Western Automatic Computer, was built at the Los Angeles office of the NBS by Harry Huskey and used for research there. A mobile version- DYSEAC- was built for the Signal Corps in 1954.

Due to a changing mission, the “National Bureau of Standards” became the “ The National Institute of Standards and Technology” in 1988.

Following September 11, 2001, NIST conducted the official investigation into the collapse of the World Trade Center buildings.

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NIST is headquartered in Gaithersburg, Maryland, and operates a facility in Boulder, Colorado, which was dedicated by President Eisenhower in 1954. NIST’s activities are organized into laboratory programs and extramural programs. Effective October 1, 2010, NIST was realigned by reducing the number of NIST laboratory units from ten to six. NIST Laboratories include:

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Baldrige Performance Excellence Program, which administers the Malcolm Baldrige National Quality Award, the nation’s highest award for performance and business excellence.

NIST’s Boulder laboratories are best known for NIST‑F1 which houses an atomic clock.

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The SURF III Synchrotron Ultraviolet Radiation Facility is a source of synchrotron radiation in continuous operation since 1961.

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The Center for Nanoscale Science and Technology performs research in nanotechnology, both through internal research efforts and by running a user-accessible cleanroom nanomanufacturing facility.

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NIST publishes the Handbook 44 each year after the annual meeting of the National Conference on Weights and Measures (NCWM). Each edition is developed through cooperation of the Committee on Specifications and Tolerances of the NCWM and the Weights and Measures Division (WMD) of the NIST. The purpose of the book is a partial fulfillment of the statutory responsibility for “cooperation with the states in securing uniformity of weights and measures laws and methods of inspection”.

NIST has been publishing various forms of what is now the Handbook 44 since 1918 and began publication under the current name in 1949. The 2010 edition conforms to the concept of the primary use of the SI (metric) measurements recommended by the Omnibus Foreign Trade and Competitiveness Act of 1988.