[Faculty] Fwd: [CSRC.COLLOQUIUM] "Using Machine Learning and Quantum Mechanics to Understand Chemical Reactions on Surfaces"

[Jose Castillo]

*COMPUTATIONAL SCIENCE RESEARCH CENTER AND DEPARTMENT OF CHEMISTRY*




DATE:  *Friday, October 19, 2018*




TITLE:


*Using Machine Learning and Quantum Mechanics to Understand Chemical
Reactions on Surfaces*




TIME:  *4:00 PM*



LOCATION:  *GMCS 301*



SPEAKER/BIO:

*Michael Groves*
*, Department of Physical and Theoretical Chemistry, California State
University, Fullerton *





ABSTRACT:

Catalysts, which are substances that increase the rate of a given chemical
reaction without being consumed themselves, have a critical importance to
humanity’s standard of living. For example, ammonia is used to produce
fertilizer. The industrial method to produce ammonia, which relies on an
iron-based catalyst, lead to a dramatic increase in the human population at
the beginning of the 20th century due to increased crop yields through
newly abundant access to fertilizer. It is usually preferable for the
catalyst to be in a different phase than the chemicals undergoing the
reaction for easy separation. This is called Heterogeneous Catalysis. What
this talk will cover is my research group’s efforts to computationally
predict the structure of new heterogeneous catalysts and then test their
effectiveness in heath and energy related applications. We will discuss how
machine learning and quantum mechanical methods play an active role in
screening next generation catalysts designed to solve current problems.
  HOST:  Andrew Cooksy

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