BYU

Abstract by Bethany Fry

Personal Infomation


Presenter's Name

Bethany Fry

Co-Presenters

None

Degree Level

Undergraduate

Co-Authors

None

Abstract Infomation


Department

Geological Sciences

Faculty Advisor

Barry Bickmore

Title

Optimization of Broad-Range Bond-Valence vs. Length Relationships

Abstract

We are developing a new type of model to simulate chemical reactions for large, geochemically relevant systems.  This new type of model is based on the concept of bond valence, which relates bond order to bond length.  One typically calibrates a bond valence vs. bond length curves for a given bond type by taking known stable crystal structures, assuming the “valence sum rule,” and fitting an exponential equation to the data.  Our simulations will need accurate bond valence curves over a broader range of lengths than are found in crystal structures.  I am programming in MATLAB to analyze a large amount of both molecular and crystal structure data, and fit more complex bond valence vs. length curves than have been used in the past.