Chemical engineering & processing

News and Updates

This Simple Material Could Scrub Carbon Dioxide From Power Plant Smokestacks

November 2, 2022

An easily synthesized chemical filter could stop the greenhouse gas from reaching the atmosphere.

A woman (Callie Higgins) stands in front of a piece of photopolymerization equipment.

NIST’s Callie Higgins Wins Service to America Medal

October 28, 2021

Callie I. Higgins, a materials research engineer at the National Institute of Standards and Technology (NIST), has won the Samuel J. Heyman Service to America

A woman wearing safety glasses and a face mask poses with chemistry equipment in the background.

Spotlight: Ashlee Aiello and the Challenge of Cotton

September 28, 2021

The touch, the porosity of cotton, the biopolymer of postdoctoral associate Ashlee Aiello’s life. Cotton is the most abundant biopolymer (naturally produced

Projects and Programs

NCNR DAC and CCUS efforts

Ongoing

Overview Capture of carbon dioxide from the air (direct air capture; DAC) combined with energy efficiency and carbon capture, utilization and storage (CCUS)

Understanding Confined Fluids using Theory, Simulation, and Data-Driven Methods

Ongoing

Theory and simulation are used to advance our understanding of pure and multicomponent fluids confined in tight spaces, such as the pores of a zeolite, metal

Effect of Partial Charge Calculation Method on Adsorption Thermodynamics in Metal-organic Frameworks

Ongoing

In classical molecular simulations, electrostatic contributions to the potential energy are typically accounted for by assigning partial charges to some or all

Acoustic Techniques in Fluid Metrology

Ongoing

The Fluid Metrology Group leads the world in designing and using gas-filled acoustic resonators for measuring the thermodynamic temperature T, the Boltzmann

Publications

Temperature Extrapolation of Henry's Law Constants and the Isosteric Heat of Adsorption

September 28, 2022

Author(s)

Daniel Siderius, Harold Hatch, Vincent K. Shen

Computational screening of adsorbent materials often uses the Henry's law constant ($\KH$) (at a particular temperature) as a first discriminator metric due to

Implementing an Equation of State without Derivatives: teqp

April 26, 2022

Author(s)

Ian Bell, Ulrich K. Deiters, Allan Leal

This work uses advanced numerical techniques (complex differentiation and automatic differentiation) to efficiently and accurately compute all the required

Mixture Models for Refrigerants R-1234yf/134a, R-1234yf/1234ze(E), and R-134a/1234ze(E) and Interim Models for R-125/1234yf, R-1234ze(E)/227ea, and R-1234yf/152a

March 18, 2022

Author(s)

Ian Bell

In this work, new thermodynamic models for refrigerant mixtures are provided for the binary pairs R-1234yf/134a, R-1234yf/1234ze(E), and R-134a/1234ze(E) based

Data-driven matching of experimental crystal structures and gas adsorption isotherms of metal-organic frameworks

February 17, 2022

Author(s)

Daniele Ongari, Leopold Talirz, Kevin Maik Jablonka, Daniel Siderius, Berend Smit

Porous metal-organic frameworks are a class of materials with great promise in gas separation and gas storage applications. Due to the large material space