BYU

Abstract by Jordan Jenkins

Personal Infomation


Presenter's Name

Jordan Jenkins

Degree Level

Undergraduate

Abstract Infomation


Department

Chemistry and Biochemistry

Faculty Advisor

Daniel Ess

Title

Python Tools for Analysis of Direct Molecular Dynamics Simulations, and Application to the Dynamics of Rhodium Reductive Coupling

Abstract

Molecular dynamics provide information of how molecular structures change over time. This information is being used in our lab to understand nonstatistical effects in chemical reactions, specifically organometallic reaction mechanisms. Our quasiclassical direct dynamics C++ software (DynSuite) provides the ability to examine complete reaction pathways, including transition states. However, until now plotting the output of these simulations was tedious. I will present a suite of Python tools that provides the ability to analyze the geometries as a function of time from dynamics simulations. This will be demonstrated for a rhodium-methyl reductive coupling reaction.