Skip to main content
Skip to main menu

Slideshow

Extracting Kinetic Data from Reactive Molecular Dynamic Simulations

Henry Mull
Henry Mull
Graduate Student, Department of Chemistry
University of Georgia
ONLINE ONLY
Physical Seminar

Reactive molecular dynamics (RMD) is a branch of molecular dynamics in which chemical reactions can be simulated. This is made possible by a special group of force fields (e.g. ReaxFF) which allow for dynamic bond orders to be calculated as a function of bond distance. RMD simulations are particularly useful in situations where experiment would be too difficult or expensive to justify without some indication of success. They can also serve to help elucidate reaction mechanisms for reactions in which the chemistry is not well defined. Due to the nature of RMD simulations, it is simple to determine the presence of any reaction events and the times at which they occur. Consequently, RMD is a useful tool which is particularly suited to obtaining kinetic and thermodynamic data for chemical reactions. Additionally, the large amount of continuously updating parameter sets makes it very versatile and can be applied to a variety of gaseous and aqueous reactions. While RMD is not a stochastic method, outcomes are sensitive to the starting topology. Thus, various methodologies exist for compiling data sets to average the results.

Support Us

We appreciate your financial support. Your gift is important to us and helps support critical opportunities for students and faculty alike, including lectures, travel support, and any number of educational events that augment the classroom experience. Click here to learn more about giving.

Every dollar given has a direct impact upon our students and faculty.

Got More Questions?

Undergraduate inquiries: chemreg@uga.edu 

Registration and credit transferschemreg@uga.edu

AP Credit, Section Changes, Overrides, Prerequisiteschemreg@uga.edu

Graduate inquiries: tharrop@uga.edu

Contact Us!

Assistant to the Department Head: Donna Spotts, 706-542-1919 

Main office phone: 706-542-1919 

Fax: 706-542-9454

Head of the Department: Prof. Gary Douberly