Modeling Chemical Reactions Project Proposal Andrew Pendergast

Motivations and Background Dynamic Systems as functions modeling behavior that follow multiple partial differential equations including time Within chemistry, combination of multiple factors and pure probability to predict behavior patterns Electron field behavior Nuclear charge paradigm Probability of electron domain overlap Inter/intramolecular force paradigms Overarching goal: allow for prediction of end result chemical state of a system from set of initial conditions Solution to the issue of resource limitations and non-ideal force condition modeling, allows for quantitative approach to theoretical chemistry

Motivations Potential Extrapolations: Electrochemical reactions in substandard force conditions Capitalization of physical and magnetic field discrepancies for increased voltaic cell performance Expansion of modeling to include gaseous state components in nonstandard electrochemical cells Potential optimization of cell dynamics for increased cell efficiency

State of Art and Challenges Current State of Art: Systems founded in physical laws and observed behavior Extrapolation of observed behavior to form simulated behavior Specifically: Electron domain theory, interfering species activity, classical mechanics, fluid dynamics, stoichiometric modeling with equilibrium constants Challenges: Recursively defined behavior patterns, predicting partial differential behavior of previously unknown nature components (ie. Non standard conditions), combining physical models, modeling in multi dimensional space, translating predicted behavior to meaningful values

Ideas to Pursue Electrochemical reaction behavior given non-standard force conditions Acid/Base equilibrium given different solvents Probabilistic behavior within systems of large magnitude actors Effects of physical constant manipulation on system efficiency and performance FEniCS Project manipulation: partial differential equation library for python Discretization of electrochemical reactions with unit cell dynamics Multi cell interaction dynamics

References http://www.cds.caltech.edu/~murray/courses/cds101/fa04/caltech/am04_ch2- 3oct04.pdf http://epubs.siam.org/doi/pdf/10.1137/060666457