电子束脱除烟道气中硫和氮过程的计算机模拟

电子束干法脱硫脱硝的技术可以同时去除烟道气中的NOx与SO2。根据该处理方法建立脱除NOx和SO2的化学反应机理，并使用计算机模拟的方法，考察体系温度、辐照剂量和氨浓度与去除效率的关系。     

废水的硝化作用

硝化作用是废水生物脱氮中的关键。本文介绍了硝化作用的生化反应、硝化细菌的类群、硝化反应动力学和影响硝化作用的主要环境因子：溶解氧、ｐＨ、温度和毒物。     

Relevant organic components in ambient particulate matter collected at Svalbard Islands (Norway)

n-Alkanes, polynuclear aromatic hydrocarbons and n-alkanoic acids present in the inhalable fraction of airborne particles have been determined at the Italian scientific base sited in the area of Ny Alesund, Spitzbergen Island, Norway. Both the profiles of n-alkane and polynuclear aromatic congeners among the respective classes showed that anthropogenic sources were responsible for the presence of particulate organics in the atmosphere there, since the monomodal distribution of aliphatics and the fresh-emission shape of PAH fraction were observed. The total contents of n-alkanes and PAH ranged from 19 to 97 ng m⁻³ and from 0.6 to 2.0 ng m⁻³, respectively; n-alkanoic acids reached 6 ng m⁻³. The occurrence of nitrated-PAH of photochemical origin at trace extent (i.e. nitrated-fluoranthenes and nitropyrenes) has been also observed. Since the occurrence of OH radicals is required together with NO_x for the processes leading to the generation of 2-nitrofluoranthene and 2-nitropyrene would start, the detection of these nitrated species revealed the occurrence of photochemical processes in that region.     

Groundwater flow, multicomponent transport and biogeochemistry: development and application of a coupled process model

A research tool for modeling the reactive flow and transport of groundwater contaminants in multiple dimensions is presented. Arbitrarily complex coupled kinetic–equilibrium heterogeneous reaction networks, automatic code generation, transfer-function based solutions, parameter estimation, high-resolution methods for advection, and robust solvers for the mixed kinetic–equilibrium chemistry are some of the features of reactive flow and transport (RAFT) that make it a versatile research tool in the modeling of a wide variety of laboratory and field experiments. The treatment of reactions is quite general so that RAFT can be used to model biological, adsorption/desorption, complexation, and mineral dissolution/precipitation reactions among others. The integrated framework involving automated code generation and parameter estimation allows for the development, characterization, and evaluation of mechanistic process models. The model is described and used to solve a problem in competitive adsorption that illustrates some of these features. The model is also used to study the development of an in situ Fe(II)-zone by encouraging the growth of an iron-reducing bacterium with lactate as the electron donor. Such redox barriers are effective in sequestering groundwater contaminants such as chromate and TCE.     

Fires, explosions and related incidents at work in Great Britain in 1996/97 and 1997/98

Incidents in Great Britain reported to the Health and Safety Executive during 1996/97 and 1997/98 involving fires, explosions, runaway chemical reactions and unignited releases of flammable materials are reviewed. Statistical comparisons are made against previous years based on the materials involved, and a number of common themes and causes are identified.     

On the divergence criterion for runaway detection: Application to complex controlled systems

It is well-known that, for certain values of the operative parameters influencing the dynamic behavior of a chemical reactor, a phenomenon known as thermal runaway (that is, a loss of the reactor temperature control) may arise. Such a situation can be really dangerous because above a certain threshold temperature value unwanted side reactions or, worse, decompositions of the reacting mixture may be triggered evolving high amounts of flammable or toxic gases that can cause reactor pressurization and, eventually, its explosion. For this reason, since the beginning of the previous century a number of studies concerning the prediction of the so called runaway boundaries has been carried out. In this work, a modified version of the divergence criterion for runaway detection, originally developed by Zaldívar and co-workers, is presented. Such a modified divergence criterion is capable of treating whatever type of complex controlled reacting system (taking into account not only temperature control but also dosing strategies) and its reliability has been demonstrated for isoperibolic semibatch reactors using literature experimental data concerning the nitration of 4-Chlorobenzotrifluoride in mixed acids and the nitric acid oxidation of 2-octanol to 2-octanone and further carboxylic acids.     

“平面型”十三聚合铝形态水交换反应的密度泛函研究

采用密度泛函DFT量子化学计算,初步探讨了"平面型"十三聚合铝(F-Al13)的水交换反应.在B3LYP/6-31G水平下模拟了气相体系中全水合F-Al1153+与脱质子形态(F-Al913+和F-Al313+)中η-OH2(1)键合水位点的水交换反应;比较了F-Al13和K-Al13两种不同十三聚合铝形态的水交换反应特点;讨论了不同铝形态(二聚铝Al2、三聚铝Al3、Al6六元环以及Al7Anderson内核等)水交换反应研究对于阐明F-Al13形成机制的重要意义.     

BIPB的热分解动力学和失控反应模拟

为了评估双(叔丁过氧基)二异丙苯(BIPB)的热危害,对其热分解过程进行多速率的动态扫描C80热分析,用几种简单的热危害评估方法分析其热危害。然后应用模式法、无模式法(Friedman微分等转化率法)分别对试验结果进行处理,得到分解动力学数据,并用ASTM E 698法得到活化能数据,同时用C80、ARC和DSC的试验数据验证分解动力学数据的可靠性。最后利用无模式法的分解动力学数据进行BIPB绝热条件下和非绝热的2m3球形容器中的失控反应模拟,得到类似工艺条件下BIPB的安全控制温度。     

引入化学反应的600MW机组SCR脱硝系统模拟

以600MW火电机组SCR脱硝装置为研究对象,应用CFD软件完成建立模型、划分网格、选择数学模型、设置边界条件、模拟计算等工作,最终得出SCR脱硝系统流速分布及Cv值、压力损失、NH3分布及逃逸浓度等结果。结果表明,SCR脱硝系统流速分布均匀、偏差符合设计要求,NH3与烟气混合均匀,氨逃逸浓度低。