1. Simulation of the AGET ATRP of Butyl Acrylate in a Two-Stage Dispersed System By: Ethan Massicotte Under the Supervision of Dr. Dhib and Dr. Duever

2. Incentives Controlled (living) radical polymerization (CLRP) techniques allow modification of polymer structure and populations (Mw and PDI) not previously attainable by conventional radical polymerization. Aqueous dispersed media have many advantages: Low viscosity Good heat transfer Lower environmental impact – Harsh solvents are not usually needed Less vigorous purification of final product Research at the intersection of CLRP and dispersed media is currently in its infancy.

3. Background Media: Reduction Propagation Termination Backbiting Equilibrium Transfer Segregation Effect D Confined Space Effect Transfer of species Segregation Effect D Confined Space Effect Transfer of species Stage 1 Stage 2

4. Model Hybrid Monte Carlo technique used: Uses both Monte Carlo and differential equations to simulate chemical systems. Provides a nice balance between long simulation times (pure monte carlo) and mathematical complexity (pure differential equations).

5. Model Monte Carlo: Its basis is in the competition algorithm developed by Tobita, et al [1]. Uses exponential and Poisson distributions to simulate reactions. Simulates the organic phase reactions of the system. 1. Tobita, H.; Fumihiko Y. Macromolecular Theory and Simulations 2007, 16(4), 476-488. 2. Moler, Cleve. Cleves Corner Cleve Moler on Mathematics and Computing Ordinary Differential Equation Solvers ODE23 and ODE45 Comments. MATLAB, 26 May 2014.

6. Results Experiment 1 [3] Experiment 2 [3] Experiment 3 [3] 3. Min, K.; Haifeng G.;Krzysztof M. Journal of the American Chemical Society, (2006),128(32), 10521-10526.

7. Thank you! Acknowledgments: