Computational Carbon Capture
Industrial processes sometimes resemble detective stories. Carbon capture is an example of this genre, where careful examination and exploitation of properties and mechanisms leads to the arrest of a chemical target.
In a recent paper Marianna Yiannourakou, Xavier Rozanska, Benoit Minisini, and Frédérick de Meyer report on the use of computational modeling and simulation to aid the optimization of the design and performance of acid gas removal processes, which play a central role in the removal of H2S and CO2 from natural gas and in the capture of CO2 from flue gases. The paper showcases the use of a wide range of simulation methods from QM to MM, the accuracy of predictions obtained, and critical insights into the role played by solvent-gas interactions. The protocols developed by Yiannourakou, Rozanska, Minisini, and de Meyer provide a rational basis for the navigation of a vast materials selection and optimization space.
This detective story pulls no punches. The paper explores the accuracy required for reliable predictions, and provides a foundation for process optimization. It is available https://authors.elsevier.com/a/1f5Bn1M2A%7EKxbv and is well worth a read.