2019 CSCE Annual Conference - Laval (Greater Montreal)

2019 CSCE Annual Conference - Laval (Greater Montreal) Conference


Title
An Agent-Based Stochastic-Probability Simulation Modeling for Chemical Reactions in Advanced Oxidation Processes – A Case Study


Author(s)
Mr. Xudong Ye, Memorial University of Newfoundland (Presenter)
Dr. Bing Chen, Memorial University
Mr. Jisi Zheng, Memorial University
Mr. Bo Liu, Memorial University of Newfoundland
Abstract

Advanced Oxidation Processes (AOPs) have been defined as emerging wastewater treatment technologies with the generation of highly radicals (esp. hydroxyl radical). These processes can effectively handle various hazardous organics in wastewater and groundwater. This study developed a novel agent-based stochastic-probability simulation modeling to reflect the interactive reactions from a microscopic perspective and predict the outcomes under different chemical concentrations. The developed method simulated the chemical reaction networks of AOPs within a spatial resolution to molecule size scale. Each molecule was treated as a point-like particle that diffused freely in a three-dimension space. When a pair of reactive molecules collided, a reaction occurred based on the reaction probabilities and kinetic parameters, the simulated reactants were then replaced by products. More than 20 basic reactions in AOPs system were considered and the input to the simulation are from NRPOP experimental data and previous journal papers. The model can simulate AOPs with more than 200,000 particles (including reactants and intermediates) within both short-term (hours) and long-time (days) periods. The preliminary results showed approximate trends (e.g., Organic matter, hydroxyl radical) in the comparison with the experimental result curves. The capacities of the proposed method will be subsequently demonstrated with the case studies considering five types of AOPs are considered: ozone, ozone with hydrogen peroxide, UV photolysis of ozone, UV photolysis of hydrogen peroxide, and UV photolysis of ozone and hydrogen peroxide. The simulated results will be further compared with experimental data by correlation analysis.