Computational modeling of structure-transport relationships to advance the manufacturing of sustainable catalysts

Principal investigator: Gerald J. Wang

Co-PI: Ryan Sullivan

University: Carnegie Mellon University

Industry partner: Sudoc, LLC

In this project, we develop, optimize, and ultimately improve the manufacturing of a class of sustainable materials (TAML catalysts) that accelerate the treatment and processing of surfaces in a wide range of applications, including bleaching textile fibers and managing wastewater. This work will be performed using a collaborative approach that integrates advanced computational modeling, led by CMU, and state-of-the-art chemical synthesis and experimentation, led by Sudoc, LLC. This project specifically targets the development of molecular designs for the next generation of sustainable catalysts. This work not only contributes to Pennsylvania’s growing strengths in chemicals manufacturing, but it also contributes specifically to the manufacturing of chemicals that are themselves highly relevant to many other industrial manufacturing procedures.