DNTF氧化反应热失控的模拟计算

根据DNTF合成氧化反应实际情况,利用ChemCAD间歇动态反应器模块,建立了带控制条件的DNTF氧化反应动态模型。通过对热失控进行分析模拟,描述了反应温度失控后体系的变化历程,计算出反应放热速率、累积放热量和失控后体系达到的最高温度和压力。考察了DNTF合成中氧化剂的加料速度对反应放热性的影响;评估了热失控危险等级。根据模拟热失控得到反应热危险性的敏感性参数,可建立工艺参数和安全措施,从而预防DNTF氧化反应过程中的热失控事故。     

PX氧化反应-结晶-精馏耦合过程模型

PX氧化是一个气液固三相复杂反应过程,反应同时伴随着吸收、蒸发、放热、结晶等多种耦合的物理化学效应,反应器采用反应段(下部)与精馏段(上部)一体化结构.在已有工作基础上,全面考虑了反应、传递、结晶、精馏多种过程之间的耦合作用,建立了氧化反应器的综合数学模型.模型给出了反应动力学、相平衡、流动与传递、结晶动力学等各类模型与参数的计算方法,计算结果与工业现场数据吻合.通过模型模拟考察了各工艺条件对反应器操作性能的影响,提出了工业装置改造和优化的方向与措施.     

复合膜生物反应器有机物去除动力学的研究

本研究对向膜生物反应器中投加陶粒填料的复合式膜生物反应器（HMBR）处理生活污水的工艺条件进行了系统试验。在优化的工艺条件下进行了HMBR去除有机物的反应动力学研究，确定了该反应器生物处理反应动力学参数，并建立了反应器中有机底质降解动力学模型。     

DNTF氧化反应紧急排放系统模拟研究

对DNTF合成氧化反应紧急排放系统进行了的模拟和设计。将反应体系的物料衡算和容器流量模型、放空流量模型结合起来,并根据氧化反应热失控特点,计算出反应器在热失控条件下紧急排放最小泄放面积为0.001 26m2,才能保证泄放压力低于反应器设计压力0.6 MPa。通过用模拟方法来研究失控及泄放的整个过程,并从理论上给出了氧化反应过程失控条件下反应压力随时间的变化关系;同时对安全泄放系统进行了评估,考察和分析反应器的不同泄放面积对热失控温度和压力变化关系,以确定要保证工艺安全的最小泄放面积,为DNTF合成反应器的设计和生产工艺的安全可靠性提供重要的理论依据,具有十分重要的意义。     

DNTF氧化反应紧急排放系统模拟研究

对DNTF合成氧化反应紧急排放系统进行了的模拟和设计。将反应体系的物料衡算和容器流量模型、放空流量模型结合起来,并根据氧化反应热失控特点,计算出反应器在热失控条件下紧急排放最小泄放面积为0.001 26m2,才能保证泄放压力低于反应器设计压力0.6 MPa。通过用模拟方法来研究失控及泄放的整个过程,并从理论上给出了氧化反应过程失控条件下反应压力随时间的变化关系;同时对安全泄放系统进行了评估,考察和分析反应器的不同泄放面积对热失控温度和压力变化关系,以确定要保证工艺安全的最小泄放面积,为DNTF合成反应器的设计和生产工艺的安全可靠性提供重要的理论依据,具有十分重要的意义。     

流化床串联多段冷激式绝热固定床HCl氧化反应模拟优化

提出了由流化床与多段冷激式绝热固定床串联的新型HCl氧化制氯反应工艺. 通过物料、能量、动量衡算建立了绝热反应器一维数学模型,对绝热固定床反应器段间冷激气种类、流率、流化床反应器进口处HCl与O2摩尔配比及催化剂用量等工艺参数进行了优化计算. 结果表明,液态氧为较适宜的冷激气,流化床反应器入口处最佳HCl与O2摩尔配比为1:0.7,流化床和绝热床中最佳催化剂用量分别为4.3与8.6 t,在该条件下,HCl转化率可达85%.     

NO2氧化二甲基硫醚动力学研究

采用连续釜式反应器，对NO2氧化二甲基硫醚生成二甲基亚砜的反应进行了实验研究。在假定反应步骤和考虑二甲基亚砜对二氧化氮溶解度影响的前提下，建立了反应的动力学模型，并结合实验数据，对动力学模型进行了参数估值。经统计检验表明，所建立的动力学模型是适当的。     

PX氧化反应-晶-精馏耦合过程模型

PX氧化是一个气液固三相复杂反应过程，反应同时伴随着吸收、蒸发、放热、结晶等多种耦合的物理化学效应，反应器采用反应段（下部）与精馏段（上部）一体化结构．在已有工作基础上，全面考虑了反应、传递、结晶、精馏多种过程之间的耦合作用，建立了氧化反应器的综合数学模型．模型给出了反应动力学、相平衡、流动与传递、结晶动力学等各类模型与参数的计算方法，计算结果与工业现场数据吻合．通过模型模拟考察了各工艺条件对反应器操作性能的影响，提出了工业装置改造和优化的方向与措施．     

串联反应产物分布优化研究

在一定的工艺条件下,流动反应器内物料的返混影响着串联反应的产物分布.本文分别对串联反应在平推流管式反应器和完全混合流釜式反应器中各组分的分布规律进行了研究,通过对两种反应器进行比较,给出反应器选择和在实际生产中反应器设计及操作方式确定的建议.     

PX氧化反应器中水含量的影响因素和软测量

建立了PX氧化反应器的数学模型,模型能够较好地预测不同工艺条件下的水浓度。基于上述模型,对现有工艺过程进行了数值模拟,发现含水量与反应温度和单位液相体积耗氧速率具有很强的相关性。通过数据回归得到了含水量软测量模型,上述模型为现有PX氧化过程的含水量实时控制提供了理论依据。     

汽油加氢反应动力学的适时校正和反应器的模拟

分析了汽油加氢过程的主要反应，对复杂系统的反应动力学进行集总简化，建立了加氢反应器的数学模型，并采用适时校正的方法对汽油加氢反应器操作特性进行模拟计算，讨论了一些操作参数对加氢效率的影响，并对加氢操作进行了分析。     

非绝热式固定床反应器的参数敏感性及热失控临界参数

寻找安全有效的反应条件一直是绿色化工的重要研究内容之一。采用邻二甲苯氧化的反应动力学模型,分析了非绝热式固定床反应器的参数灵敏性和热失控行为,考察了非绝热式固定床反应器温度对冷却介质流量、进料温度和初始压力的敏感性。模拟计算结果表明,当反应进入敏感性区域后,反应器对冷却介质流量、进料温度和初始压力的改变极其敏感。采用系统散度判据（div>0）计算该反应的热失控临界操作参数,计算结果与文献中的判据进行了分析比较,得到类似的结果,但计算更简单。考虑冷却介质的影响,修正了div判据,得到更准确的热失控临界操作参数。研究结果表明,此判据能为反应器的设计及过程控制提供重要的参考依据。     

Heat and Mass Flow Control in an Interconnected Multiphase CFD Model for Chemical Looping Combustion

Chemical looping combustion is a feasible option for carbon capture from fossil fuels. Within the process, the oxygen necessary for combustion is provided by a solid carrier material which alternately undergoes oxidation and reduction reactions. Features of the process are that the oxidation reaction of the particulate carrier in the air reactor is strongly exothermic and that the conversion of both oxidation and reduction reactions has to be in balance for stable operation. Simulations of the transient behavior of chemical looping combustion systems are possible through multiphase CFD. To allow for the modeling of chemical looping at steady state, cooling of the reactors and mass flow between fuel and air reactor must be adequately adjusted. Therefore, an interconnected multiphase CFD model was extended by an adjustment control. In this extended modeling framework variations of the operational load, control set points and carrier materials were performed. These simulations allow detailed insight into the dynamic behavior of chemical looping systems.     

Optimal reaction conditions for the minimization of energy consumption and by‐product formation in a poly(ethylene terephthalate) process

We determined the optimal reaction conditions to minimize the energy cost and the quantities of by‐products for a poly(ethylene terephthalate) process by using the iterative dynamic programming (IDP) algorithm. Here, we employed a sequence of three reactor models: the semibatch transesterification reactor model, the semibatch prepolymerization reactor model, and the rotating‐disc‐type polycondensation reactor model. We selectively chose or developed the reactor models by incorporating experimentally verified kinetic models reported in the literature. We established the model for the entire reactor system by connecting the three reactor models in series and by resolving some joint problems arising when different types of reactor models were interconnected. On the basis of the simulation results of the reactor system, we scrutinized the cause and effect between the reaction conditions and the final quality of the polymer product. Here, we set up the optimization strategy by using IDP on the basis of the integrated reactor model, and the process variables with significant influence on the properties of polymer were selected as control variables with the help of a simulation study. With this method, we could refine the reaction conditions at the end of each iteration step by contracting the spectra of control regions, and the iteration process finally stopped when the profile of the optimal trajectory converged. We also took the constraints on the control variables into account to guarantee polymer quality and to suppress side reactions. Constituting six different strategies by setting weighting vectors differently, we examined the differences in optimal trajectories, the trend of optimality, and the quality of the final polymer product. For each of the strategies, we conducted the optimization to examine whether the number‐average degree of polymerization approached the desired value. © 2002 Wiley Periodicals, Inc. J Appl Polym Sci 86: 993–1008, 2002     

不同富氧条件下对苯二甲酸产品b值预测与调控

对苯二甲酸(PTA)装置在不同富氧条件下生产,反应器尾气氧浓度、含水量、反应温度、催化剂以及反应器负荷对PTA产品b值均有影响,存在较复杂的关系。通过分析对苯二甲酸氧化过程中有色杂质生成机理,建立了产品b值与不同操作参数之间的定量神经元模型,评估了不同富氧状态下各工艺参数对b值的影响规律,预测b值大小,提出不同富氧条件下的b值调整策略。     

Oxidative dehydrogenation of propane to propene, 1: Kinetic study on V/MgO

The reaction kinetics of the oxidative dehydrogenation of propane to propene over a V/MgO catalyst were studied. Both propane and propene oxidation kinetics were measured independently to quantify the rates of the parallel and consecutive reactions to propene and carbon oxides. Specific experiments to evaluate reaction products effects showed that water inhibited reaction rates but co‐feeding CO₂ or propene had no measurable effect on selectivity or conversion. Kinetic data generated under integral reactor conditions and over an inert membrane reactor have also been used to estimate the kinetic parameters. Selectivity decreased as the oxygen partial pressure increased; however, propene yield was relatively insensitive to oxygen concentration. A dual site Mars‐van Krevelen model characterizes the reaction kinetics well. The role of lattice oxygen was established by alternating pulses of propane and oxygen. This redox model is able to predict the experimental tendencies observed in the three types of reactor studied.     

氯化法钛白氧化反应器甲苯燃烧室仿真模拟研究

运用有限元系列分析软件ANSYS—CFX对燃烧反应器型腔的燃烧工况进行了仿真模拟,探讨了在不同进气参数下燃烧反应火焰的分布情况。并通过对反应器的进气参数加以约束,分析比较了各预定进气参数工况下的燃烧求解情形。     

MHC反应器的性能与随机模拟

滴流床缓和加氢裂化过程模拟     

Kinetics of the electrochemical oxidation of organic compounds at BDD anodes: modelling of surface reactions

This paper presents the results of a numerical study of the kinetics of electrochemical oxidation of different organic substances at boron doped diamond (BDD). It is well established that oxidation of organics at BDD anodes takes place in the potential region of oxygen evolution, through reaction steps in which OH radicals are involved: these radicals can react with organic compounds to give more oxidised substances, or with water to give oxygen. Because of the high reactivity of OH radicals these reactions are confined to a thin film adjacent to the electrode surface. A mathematical model was implemented, which accounts for chemical and electrochemical reactions, as well as for the transport phenomena involved in the process: the parameters of the model were derived from experimental data. The model allowed calculation of the trend with time of reactant concentration, reaction intermediates and oxidisable agents: their space profiles in the reactor were also obtained. The numerical predictions of the model were compared with experimental results obtained from galvanostatic electrolyses of different organic compounds: (a) 2,4,6-trihydroxy-1,3,5 triazine also known as cyanuric acid (CA), which is well known to be refractory to oxidation with OH; (b) atrazine (ATR) the most oxidisable precursor of CA, and (c) phenol which is considered as an OH scavenger because of its high reactivity. The agreement between experimental and model predicted data was good in all the examined conditions.