Abstract by Bethany Fry
Optimization of Broad-Range Bond-Valence vs. Length Relationships
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.