Chemical and Biomolecular Engineering at Illinois

ChBE faculty join Computational Molecular Science Group at Beckman Institute

Understanding various chemical reactions and transport phenomena from the molecular and electronic level; designing new synthetic pathways for radical forms of materials and medicines; characterizing and rationalizing the behavior of matter far away from equilibrium—these are just a few of the grand scientific and engineering challenges that the newest research group in the Beckman Institute aims to tackle.

By bringing together various research efforts across campus and leveraging outstanding resources at Illinois, such as the Computational Science and Engineering (CSE) program and the National Center for Supercomputing Applications (NCSA), the group plans to lead large-scale research efforts in the area of computational molecular science that would be beyond the capability of an individual research group.

The Computational Molecular Science (CMS) Group has been established within the Molecular and Electronic Nanostructures research theme at the Beckman. Yang Zhang, a professor of nuclear, plasma, and radiological engineering, is named the founding group leader.

Along with Zhang, the other nine faculty members of the group include Charles Schroeder and Charles Sing of the Department of Chemical and Biomolecular Engineering; Narayana Aluru, of the Department of Mechanical Science and Engineering; Paul Braun, Andrew Ferguson, and Kenneth Schweizer, of the Department of Materials Science and Engineering; and Martin Gruebele, So Hirata, Nancy Makri, of the Department of Chemistry.

“Our goal is to consolidate campus-wide expertise on computational molecular science to facilitate interdisciplinary research in several strategic areas at the Beckman Institute and Illinois, and eventually establish a world-leading thrust in the frontier of theory-driven computational molecular science,” Zhang said.

CMS is profoundly interdisciplinary. It embodies physics, which underpins the underlying fundamental principles; chemistry, which both explores higher-level emergent principles and creates novel synthetic routes of remarkable organic, inorganic, bio-molecular building blocks that can self-assemble to structures with unique properties; and molecular biology and medical science, which are imperative to improve our health and quality of life.

“This group is an intellectual powerhouse with ambitious aspirations to advance important problems in molecular design thinking. Their activities cut across a number of experimental projects in the institute and so, wisely, the new CMS group integrated key experimentalists into its faculty roster,” said Jeff Moore, director of the Beckman Institute.

“The unique aspect of the CMS group is the emphasis of statistical and quantum mechanical theories-driven method development and applications,” said Zhang. “Through these computations, our ambition is to significantly extend our understanding of the equilibrium and non-equilibrium properties of matter from the molecular and electronic level, along with the creation of simulation, visualization, and analysis software packages that would become the golden standards in the field of CMS.”

The research topics of the CMS group include first-principle and semi-empirical methods, large-scale molecular dynamics simulations, advanced rare event sampling techniques, intelligent coarse graining and dimensionality reduction, and big data analysis – all targeted to advance molecular science. The impact of the work is amplified through close collaborations with experimentalists, synthetic chemists, materials scientists, and engineers.

The CMS group will synergistically collaborate with other groups, such as the Theoretical and Computational Biophysics and the Autonomous Materials Systems groups, at Beckman Institute.