Ella Barkan, Ibrahim Siddiqui, et al.
Computational And Structural Biotechnology Journal
There is a growing urgency to discover better materials that capture CO2 from air and improve battery performance. An important step is to search large databases of materials properties to find examples that resemble known carbon capture agents or electrolytes and then test them for effectiveness. This paper describes novel computational tools for accelerated discovery of solvents, nano-porous materials, and electrolytes. These tools have produced interesting results so far, such as the identification of a relatively isolated location in amine configuration space for the solvents with known carbon capture use, and the demonstration of an end-to-end simulation and process model for carbon capture in MOFs.
Ella Barkan, Ibrahim Siddiqui, et al.
Computational And Structural Biotechnology Journal
S. Ilker Birbil, Donato Maragno, et al.
AAAI 2023
Philippe Schwaller, Benjamin Hoover, et al.
Science Advances
Yunfei Teng, Anna Choromanska, et al.
ECML PKDD 2022