This review highlights the critical role of chemical engineering simulations in advancing wastewater treatment technologies, emphasizing their importance in environmental sustainability. The article discusses how simulations enable the prediction and analysis of pollutant removal mechanisms, optimize treatment processes, and support the design of innovative technologies. Key aspects covered include: 1. **Fundamentals of Chemical Engineering Simulations**: The review explains the principles of process modeling, computational fluid dynamics (CFD), and reaction kinetics modeling, highlighting their applications in wastewater treatment. 2. **Modeling Pollutant Removal Mechanisms**: It explores how simulations are used to model physical, chemical, and biological processes involved in pollutant removal, such as sedimentation, filtration, adsorption, chemical precipitation, oxidation-reduction reactions, and biological processes. 3. **Optimization of Treatment Processes**: The article discusses how simulations help in parameter optimization, process control strategies, and design optimization to enhance the efficiency and sustainability of treatment processes. 4. **Innovative Wastewater Treatment Technologies**: It examines the use of simulations in optimizing membrane filtration processes, advanced oxidation processes, and biological nutrient removal systems. 5. **Addressing Emerging Challenges**: The review highlights how simulations are used to address emerging challenges such as the removal of pharmaceuticals, microplastics, and the implementation of resource recovery strategies. 6. **Case Studies and Applications**: Real-world examples and case studies are provided to illustrate the practical applications of simulation-driven approaches in wastewater treatment. 7. **Future Directions and Challenges**: The article concludes by discussing potential advancements in simulation techniques, such as the integration of artificial intelligence (AI) and multi-scale modeling, as well as the challenges of data availability, computational complexity, and model validation. Overall, the review underscores the significance of simulation-driven approaches in advancing wastewater treatment technologies and promoting environmental sustainability.This review highlights the critical role of chemical engineering simulations in advancing wastewater treatment technologies, emphasizing their importance in environmental sustainability. The article discusses how simulations enable the prediction and analysis of pollutant removal mechanisms, optimize treatment processes, and support the design of innovative technologies. Key aspects covered include: 1. **Fundamentals of Chemical Engineering Simulations**: The review explains the principles of process modeling, computational fluid dynamics (CFD), and reaction kinetics modeling, highlighting their applications in wastewater treatment. 2. **Modeling Pollutant Removal Mechanisms**: It explores how simulations are used to model physical, chemical, and biological processes involved in pollutant removal, such as sedimentation, filtration, adsorption, chemical precipitation, oxidation-reduction reactions, and biological processes. 3. **Optimization of Treatment Processes**: The article discusses how simulations help in parameter optimization, process control strategies, and design optimization to enhance the efficiency and sustainability of treatment processes. 4. **Innovative Wastewater Treatment Technologies**: It examines the use of simulations in optimizing membrane filtration processes, advanced oxidation processes, and biological nutrient removal systems. 5. **Addressing Emerging Challenges**: The review highlights how simulations are used to address emerging challenges such as the removal of pharmaceuticals, microplastics, and the implementation of resource recovery strategies. 6. **Case Studies and Applications**: Real-world examples and case studies are provided to illustrate the practical applications of simulation-driven approaches in wastewater treatment. 7. **Future Directions and Challenges**: The article concludes by discussing potential advancements in simulation techniques, such as the integration of artificial intelligence (AI) and multi-scale modeling, as well as the challenges of data availability, computational complexity, and model validation. Overall, the review underscores the significance of simulation-driven approaches in advancing wastewater treatment technologies and promoting environmental sustainability.