焦化废水具有水量大、污染物浓度高、水质复杂且不稳定等特点。随着国家对焦化废水管控要求的日益严格，单纯依靠对现有废水处理工艺升级改造来满足排放标准和回用要求，不仅造成废水处理成本的增加，还将导致探索性实验时间和经费的大量浪费。本文针对此问题，开展焦化废水处理过程进行单元建模和集成优化研究，以期实现焦化废水处理过程和处理成本的同时优化，为工业操作和工艺升级改造提供参考和建议。本文主要涉及以下方面的研究。(1) 焦化废水处理工艺单元模型本文根据焦化废水处理单元的技术特点，分别对生化处理工艺以及混凝、高级氧化两类深度处理工艺开展建模研究。对于生化反应复杂并互相耦合的生化处理工艺，将修正的活性污泥模型3（Activated Sludge Model 3, ASM3）作为单元模型。对于深度处理工艺，采用对工艺输入-输出数据回归分析得到的简捷模型作为单元模型。为废水处理网络集成优化实现各单元参数和成本同时优化打下基础。(2) 生化处理工艺超结构及其优化将焦化废水常用生化处理工艺（A/O、A/A/O、O/A/O、A/O/O）集成建立超结构。以ASM3为基础，构建生化处理工艺的多杂质超结构模型，以年度总成本最小为目标进行优化。当生化处理工艺进水COD浓度为2000 g∙m−3时，对于不同的排放标准，优化得到的工艺结构均为O/A/O工艺。当进水COD浓度提高到3000 g∙m−3时，优化得到的工艺则为A/O/O工艺。(3) 焦化废水处理网络超结构及其优化通过对现有焦化废水处理工艺特点及可能技术集成方案的综合分析，在单元模型的基础上，构建包含生化处理-混凝沉淀-高级氧化-膜脱盐多种技术组合的焦化废水处理网络超结构，实现以年度综合废水处理成本最小为目标的焦化废水处理网络技术集成优化，形成对水污染治理系统集成方案的分析评估能力。;The coking wastewater is characterized as the large amount and highly polluted wastewater, with complex and unstable water quality. Higher efficiency of the coking wastewater treatment process is required to meet the stricter emission standards and reuse requirements. However, simply technical upgrading of the existing process will increase the operation cost of wastewater treatment, and furthermore, the time and financial consumption on the exploratory studies. This thesis focused on the modeling and the synthesis optimization of coking wastewater treatment process, providing references and suggestions to approach the goal of simultaneous optimal flowsheet and operation cost for the wastewater treatment process. The following aspects are discussed in this thesis.(1) The unit models of coking wastewater treatment processThe modeling of biochemical treatment, coagulation flocculation and advanced oxidation technologies were developed in this thesis, with different unit model types according to the characteristics of technologies. For complex and mutually coupled biochemical reactions, the modified Activated Sludge Model 3 (ASM3) was adopted for modeling the biochemical treatment processes. For tertiary treatment technologies, the empirical models were, obtained by correlation analysis of the unit operating data, used as unit models.(2) Superstructure of biochemical treatment process and its optimizationThe superstructure of the biochemical treatment processes was built by the commonly used combinations of biochemical treatment units (A/O, A/A/O, O/A/O, A/O/O) in coking wastewater treatment. The multi-contaminant superstructure model of biochemical treatment processes was constructed and optimized with the goal of annual total cost minimization. In the case of COD concentration of biochemical treatment inlet was 2000 g∙m−3, the O/A/O process was presented as the optimized structure for all emission standards. The A/O/O process became to be the optimized structure, in the case of COD concentration of the inlet increases to 3000 g∙m−3.(3) Superstructure of coking wastewater treatment network and its optimization The superstructure of coking wastewater treatment network was built, including the combinations of biochemical treatment, coagulation flocculation, advanced oxidation and membrane desalination technologies. The superstructure development was based on the unit models by characteristic analysis of the existing wastewater treatment technologies and integration possibilities. The synthesis model of coking wastewater treatment network and its optimization was performed, aiming at the minimization of the annual composite cost of wastewater treatment, and the integration analysis of wastewater treatment networks.