Molecular Modeling of Atmospheric Chemistry

Earth's atmosphere as seen from the ISS

Manoj Kumar, a postdoctoral researcher at the University of Nebraska-Lincoln, presents this March 22, 2017 session as part of the Science and Mathematics Colloquium Series at Arizona State University's Polytechnic campus.

Over the last five years, Criegee chemistry has become one of the most intensely studied topics in atmospheric research. Despite being extensively explored, a complete fundamental understanding of the Criegee reactivity is still lacking. 

The "ab initio" molecular dynamics simulations suggest that, in contrast to the well-established view of a concerted reaction in gas-phase, a significant fraction of the Criegee-water reaction at air-water interface follows a stepwise path. The calculations further suggest that the nature of heteroatom in H2X also plays a crucial role in governing the reactivity of Criegee-H2X interaction. 

An important implication of these results is that thiolaldehydes, which are important in planetary atmosphere and solution chemistry and difficult to detect because of their tendency to oligomerize, could be synthesized barrierlessly.

Manoj Kumar grew up in the northern state of Himachal in India. He has a master’s degree in chemistry from Panjab University in Chandigarh, India, and then moved to the U.S. to pursue a doctoral degree in computational chemistry from the University of Louisville. As a doctoral student, he worked with P. M. Kozlowski to better understand the Cobalamin-Dependent Enzymatic Reactions. 

In his first postdoctorate, at the University of Kansas under W. H. Thompson, he used electronic structure methods to model industrially important processes (olefin ozonolysis and Rh-catalyzed hydroformylation). In 2015, he joined Joseph Francisco’s group at the University of Nebraska-Lincoln, where he is currently studying various atmospheric processes.

Faculty and practitioners discuss their current research and field projects in the college’s Science and Mathematics Colloquium Series, held throughout the academic year at the ASU Polytechnic campus. All seminars are free and open to the public.

Ryan Penton
Science and Mathematics, College of Integrative Sciences and Arts
Cooley Ballroom C, Student Union, Polytechnic campus