Modeling texture development during cold rolling of IF steel by crystal plasticity finite element method

With the consideration of slip deformation mechanism and various slip systems of body centered cubic （BCC） metals, Taylor-type and finite element polycrystal models were embedded into the commercial finite element code ABAQUS to realize crystal plasticity finite element modeling, based on the rate dependent crystal constitutive equations. Initial orientations measured by electron backscatter diffraction （EBSD） were directly input into the crystal plasticity finite element model to simulate the develop- ment of rolling texture of interstitial-free steel （IF steel） at various reductions. The modeled results show a good agreement with the experimental results. With increasing reduction, the predicted and experimental rolling textures tend to sharper, and the results simulated by the Taylor-type model are stronger than those simulated by finite element model.＇Conclusions are obtained that rolling textures calculated with 48 { 110} 〈 111 〉＋ { 112 } 〈 111〉＋ { 123 } 〈 111 〉 slip systems are more approximate to EBSD results.

Evolution of Internal Crack in BCC Fe under Compressive Loading

A molecular dynamics model has been developed to investigate the evolution of the internal crack of nano scale during heating or compressive loading in BCC Fe. The initial configuration does not contain any pre-existing dislocations. In the case of heating, temperature shows a significant effect on crack evolution and the critical temperature at which the crack healing becomes possible is 673 K. In the case of compressive loading, the crack can be healed at 40 K at a loading rate 0.025 × 1018 Pa·m1/2/s in 6 × 10-12 s. The diffusion of Fe atoms into the crack area results in the healing process. However, dislocations and voids appear during healing and their positions change continuously.

毒性效应引导的高风险消毒副产物识别方法

水处理工艺中的消毒环节可有效预防介水疾病的传播,但消毒处理中产生的消毒副产物可能对人体健康和生态安全造成负面影响.由于水体中消毒副产物种类多、性质差异大、浓度水平跨度大,需综合考虑暴露剂量和毒性效应,筛选高风险消毒副产物并予以控制.目前多数研究的重点在未知消毒副产物的识别上,对高风险消毒副产物的识别效率较低,且存在一定的盲目性.本综述对消毒副产物的分子结构识别和毒性测试方法进行了简要总结,并介绍了毒性效应引导的消毒副产物识别方法的特点和流程,为消毒后水体的质量控制提供参考.

Research progress of disinfection and disinfection by-products in China

Disinfection is an indispensable water treatment process for killing harmful pathogens and protecting human health. However, the disinfection has caused significant public concern due to the formation of toxic disinfection by-products(DBPs). Lots of studies on disinfection and DBPs have been performed in the world since 1974. Although related studies in China started in1980 s, a great progress has been achieved during the last three decades. Therefore, this review summarized the main achievements on disinfection and DPBs studies in China, which included:(1) the occurrence of DBPs in water of China,(2) the identification and detection methods of DBPs,(3) the formation mechanisms of DBPs during disinfection process,(4) the toxicological effects and epidemiological surveys of DBPs,(5) the control and management countermeasures of DBPs in water disinfection, and(6) the challenges and chances of DBPs studies in future. It is expected that this review would provide useful information and reference for optimizing disinfection process, reducing DBPs formation and protecting human health.

Bioassay: A useful tool for evaluating reclaimed water safety

Wastewater reclamation and reuse has been proved to be an effective way to relieve the fresh water crisis.However, toxic contaminants remaining in reclaimed water could lead to potential risk for reuse, and the conventional water quality standards have difficulty guaranteeing the safety of reclaimed water.Bioassays can vividly reflect the integrated biological effects of multiple toxic substances in water as a whole, and could be a powerful tool for evaluating the safety of reclaimed water.Therefore, in this study, the advantages and disadvantages of using bioassays for evaluating the safety of reclaimed water were compared with those of conventional water quality standards.Although bioassays have been widely used to describe the toxic effects of reclaimed water and treatment efficiency of reclamation techniques, a single bioassay cannot reflect the complex toxicity of reclaimed water, and a battery of bioassays involving multiple biological effects or in vitro tests with specific toxicity mechanisms would be recommended.Furthermore, in order to evaluate the safety of reclaimed water based on bioassay results, various methods including potential toxicology, the toxicity unit classification system, and a potential eco-toxic effects probe are summarized as well.Especially, some integrated ranking methods based on a bioassay battery involving multiple toxicity effects are recommended as useful tools for evaluating the safety of reclaimed water, which will benefit the promotion and guarantee the rapid development of the reclamation and reuse of wastewater.

Toxicity-based assessment of the treatment performance of wastewater treatment and reclamation processes

The reclamation and reuse of wastewater is one of the possible ways to relieve the serious fresh water resource crisis in China. Efficient reclamation treatment technologies ensure the safe reuse of reclaimed water. In order to screen out and evaluate technologies appropriate for reclamation treatment, a great deal of efforts have been brought to bear. In the present study, a toxicity-based method including a Photobacterium phosphoreum test for acute toxicity and SOS/umu test for genotoxicity, accompanied by the traditional physicochemical parameters DOC （dissolved organic carbon） and UV254 （absorbance at 254 nm）, was used to measure the treatment performance of different reclamation processes, including the anaerobic-anoxic-oxic biological process （A^2O） and subsequent physical/chemical reclamation processes （ultrafiltration, ozonation, chlorination）. It was found that for the secondary effluent after the Aao process, both the toxicity and physicochemical indices had greatly decreased compared with those of the influent. However, chemical reclamation processes such as ozonation and chlorination could possibly raise toxicity levels again. Fortunately, the toxicity elevation could be avoided by optimizing the ozone dosage and using activated carbon after ozonation. It was noted that by increasing the ozone dosage to 10 mg/L and employing activated carbon with more than 10 min hydraulic retention time, toxicity elevation was controlled. Furthermore, it was shown that pre-ozonation before activated carbon and chlorination played an important role in removing organic compounds and reducing the toxicity formation potential. The toxicity test could serve as a valuable tool to evaluate the performance of reclamation processes.

Predicted no-effect concentrations for mercury species and ecological risk assessment for mercury pollution in aquatic environment

Mercury（Hg） exists in different chemical forms presenting varied toxic potentials. It is necessary to explore an ecological risk assessment method for different mercury species in aquatic environment. The predicted no-effect concentrations（PNECs） for Hg（Ⅱ） and methyl mercury（Me Hg） in the aqueous phase, calculated using the species sensitivity distribution method and the assessment factor method, were 0.39 and 6.5 × 10-3μg/L, respectively. The partition theory of Hg between sediment and aqueous phases was considered, along with PNECs for the aqueous phase to conduct an ecological risk assessment for Hg in the sediment phase. Two case studies, one in China and one in the Western Black Sea, were conducted using these PNECs. The toxicity of mercury is heavily dependent on their forms,and their potential ecological risk should be respectively evaluated on the basis of mercury species.

Photolysis of chlortetracycline in aqueous solution:Kinetics,toxicity and products

The aqueous photodegradation of the widely used antibiotic chlortetracycline（CTC） was investigated under simulated sunlight.The quantum yield of photodegradation increased from 3.3 × 10-4 to 8.5 × 10-3 within the pH range of 6.0 to 9.0.The presence of Ca2＋,Fe3＋,and NO3-enhanced the photodegradation of CTC,whereas Mg2＋,Mn2＋,and Zn2＋ inhibited the degradation with the order Mn2＋ Zn2＋ Mg2＋ at pH 7.3.The monovalent cations（Na＋ and K＋） had negligible effect on the photolysis of CTC.Fulvic acid（FA） decreased the photodegradation of CTC due to light screening effect.Hydrogen peroxide（H2O2） was formed concurrently with direct photodegradation of CTC.The generation rate of H2O2 increased from 0.027 to 0.086 μmol/（L.min） when the pH ranged from 6.0 to 9.0.The CTC solution was about three-fold more toxic to the Photobacterium phosphoreum bacteria after irradiation,suggesting that the photoproducts and H2O2 formed in the CTC solution exhibited high risk on the bacteria.By LC-ESI（＋）-MS,the photoproducts of CTC were identified.The direct photodegradation of CTC was involved in hydroxylation and N-demethyl/dedismethyl processes.The main photoproducts included the iso-CTC analog containing hydroxyl groups（m/z 511.4 and 495.4）,and the N-demethyl/dedismethyl products of the photoproduct m/z 495.4（m/z 481.3 and 467.4）.In addition,the photochemical dechlorination of CTC led to tetracycline（m/z 445.5）.

Formation pathways of brominated products from benzophenone-4 chlorination in the presence of bromide ions

The brominated products, formed in chlorination treatment of benzophenone-4 in the presence of bromide ions, were identified, and the formation pathways were proposed.Under disinfection conditions, benzophenone-4 would undertake electrophilic substitution generating mono- or di-halogenated products, which would be oxidized to esters and further hydrolyzed to phenol derivatives. The generated catechol intermediate would be transformed into furan-like heterocyclic product. The product species were p H-dependent,while benzophenone-4 elimination was chlorine dose-dependent. When the chlorination treatment was performed on ambient water spiked with benzophenone-4 and bromide ions, most of brominated byproducts could be detected, and the acute toxicity significantly increased as well.

A synthetical methodology for identifying pr ior ity pollutants in reclaimed water based on meta-analysis

Wastewater reclamation and reuse is an increasing global project,while the reclamation treatment on wastewater does not completely remove all pollutants in water.The residual pollutants in reclaimed water would cause potential risk on human health and ecosystem safety during the long-term use.It is impossible to analyze and control all pollutants one by one in practice,therefore,identification and control of priority pollutants will be efficient strategy to ensure the safe use of reclaimed water.An integrated three-step methodology for identifying priority pollutants in reclaimed water was proposed in this study.First,a comprehensive literature survey on the occurrence of pollutants in reclaimed water was conducted,and a dataset D PR for pollutants occurrence in reclaimed water was established,containing 1,113 pollutants.Second,611 chemicals that had been recommended as hazardous pollutants for various water bodies in previous literatures were summarized,and a dataset D HP for hazardous pollutants in water was obtained.Third,meta-analysis on these two datasets(D PR and D HP)was performed,a new dataset D HPR for hazardous pollutants in reclaimed water was established,including 265 candidates.Finally,59 substances out of dataset D HPR were identified as priority pollutants for reclaimed water based on their recommendation frequency.It is expected that this synthetical methodology will provide powerful support for scientific evaluating and managing water pollution and ensuring safe use of reclaimed water.

A toxicity-based method for evaluating safety of reclaimed water for environmental reuses

A large quantity of toxic chemical pollutants possibly remains in reclaimed water due to the limited removal efficiency in traditional reclamation processes. It is not enough to guarantee the safety of reclaimed water using conventional water quality criteria. An integrated assessment method based on toxicity test is necessary to vividly depict the safety of reclaimed water for reuse. A toxicity test battery consisting of lethality, genotoxicity and endocrine disrupting effect was designed to screen the multiple biological effects of residual toxic chemicals in reclaimed water. The toxicity results of reclaimed water were converted into the equivalent concentrations of the corresponding positive reference substances（EQC）. Simultaneously, the predicted no-effect concentration（PNEC） of each positive reference substance was obtained by analyzing the species sensitivity distribution（SSD） of toxicity data. An index ＂toxicity score＂ was proposed and valued as 1, 2, 3, or 4 depending on the ratio of the corresponding EQC to PNEC. For vividly ranking the safety of reclaimed water, an integrated assessment index ＂toxicity rank＂ was proposed, which was classified into A, B, C, or D rank with A being the safest. The proposed method was proved to be effective in evaluating reclaimed water samples in case studies.

The potential risk assessment for different arsenic species in the aquatic environment

The different toxicity characteristics of arsenic species result in discrepant ecological risk.The predicted no-effect concentrations（PNECs） 43.65, 250.18, and 2.00 × 10^3μg/L were calculated for As（III）, As（V）, and dimethylarsinic acid in aqueous phase, respectively. With these PNECs, the ecological risk from arsenic species in Pearl River Delta in China and Kwabrafo stream in Ghana was evaluated. It was found that the risk from As（III） and As（V）in the samples from Pearl River Delta was low, while much high in Kwabrafo stream. This study implies that ecological risk of arsenic should be evaluated basing on its species.

Acute toxicity formation potential of benzophenone-type UV filters in chlorination disinfection process

Benzophenones （BPs） are a class of widely used UV filters, which have been frequently detected within multiple environmental matrices. Disinfection is a necessary process in water treatment processes. The transformation behaviors and toxicity changes of 14 BP-type UV filters during chlorination disinfection treatment were investigated in this study. A new index, the acute toxicity formation potential, was proposed to evaluate the toxicity changes and potential risks of BP-type UV filters during chlorination treatment. It was found that 13 of 14 BP-type UV filters exhibited toxicity decreases in the chlorination disinfection process, more or less, while one showed a toxicity increase. The toxicity changes were dependent on substitution effects, such that 2,4-di-hydroxylated or 3-hydroxylated BPs exhibited significant toxicity decreases after chlorination treatment due to the ready cleavage of the aromatic ring. Importantly, the acute toxicity changes could be duplicated in an ambient water matrix.

A selective N,N-dithenoyl-rhodamine based fluorescent probe for Fe3+ detection in aqueous and living cells

A novel N,N-dithenoyl-rhodamine based fluorescent and colorimetric Fe3+probe 1 was designed and synthesized by only one step from Rhodamine B hydrazide and 2-thiophenecarbonyl chloride.The structure of probe 1 was characterized by 1 H NMR/13C NMR spectroscopy,IR spectroscopy,and HRMS spectrometry.Accompanying with significant changes in visual color and fluorescent spectrum,probe 1 displayed good sensitivity for Fe3+with an abroad pH span.The detection limit(3.76μmol/L,0.2 mg/L)for Fe3+was lower than WHO recommended value(0.3 mg/L)for drinking water.Using two thiophene carbonyl groups as coordinating functional recognition group,probe 1 showed excellent selectivity towards Fe3+over diverse coexistent metal ions and anions.The sensing mechanism between dithenoyl-substituted probe 1 and Fe3+was further confirmed by 1 H NMR and IR titration experiments,binding constants study,and Job’s plot analysis.Furthermore,probe 1 also exhibited good cell membrane permeability and could be used as an efficient Fe3+probe in living human cells.

Acute toxicity evaluation for quinolone antibiotics and their chlorination disinfection processes

Acute toxicity of 21 quinolone antibiotics was monitored using photobacterium Vibriofischeri assay. The minimum IC20 （inhibitory concentration for 20% luminescence elimination） was obtained at the least 18.86 μmol/L for the tested quinolones. A quantitative structure-activity relationship model was established to investigate the possible mechanism for the acute toxicity. The critical physicochemical descriptors, describing a and atom electronegativity, implied that the electron transfer might occur between the quinolones and photobacterium V. fischeri. Although the quinolones exhibited limited acute toxicity to photobacterium, toxicity elevation was detected after their chlorination. Hence, chlorination disinfection treatment of quinolone-containing water should be of concerns.

Micro-hydromechanical deep drawing of metal cups with hydraulic pressure effects

Micro-metal products have recently enjoyed high demand. In addition, metal microforming has drawn increasing attention due to its net-forming capability, batch manufacturing potential, high product quality, and rela- tively low equipment cost. Micro-hydromechanical deep drawing （MHDD）, a typical microforming method, has been developed to take advantage of hydraulic force. With reduced dimensions, the hydraulic pressure development changes; accordingly, the lubrication condition changes from the macroscale to the microscale. A Voronoi-based finite element model is proposed in this paper to consider the change in lubrication in MHDD according to open and closed lubricant pocket theory. Simulation results agree with experimental results concerning drawing force. Changes in friction significantly affect the drawing process and the drawn cups. Moreover, defined wrinkle indexes have been shown to have a complex relationship with hydraulic pressure. High hydraulic pressure can increase the maximum drawing ratio （drawn cup height）, whereas the surface finish represented by the wear is not linearly dependent on the hydraulic pressure due to the wrinkles.

The chlorination transformation characteristics of benzophenone-4 in the presence of iodide ions

Benzophenone-type UV filters are a group of compounds widely used to protect human skin from damage of UV irradiation. Benzophenone-4（BP-4） was targeted to explore its transformation behaviors during chlorination disinfection treatment in the presence of iodide ions. With the help of ultra performance liquid phase chromatograph and high-resolution quadrupole time-of-flight mass spectrometer, totally fifteen halogenated products were identified, and five out of them were iodinated products. The transformation mechanisms of BP-4 involved electrophilic substitution generating mono-or di-halogenated products,which would be oxidized into esters and further hydrolyzed into phenolic derivatives. The desulfonation and decarboxylation were observed in chlorination system either. Obeying the transformation pathways, five iodinated products formed. The p H conditions of chlorination system determined the reaction types of transformation and corresponding species of products. The more important was that, the acute toxicity had significant increase after chlorination treatment on BP-4, especially in the presence of iodide ions. When the chlorination treatment was performed on ambient water spiked with BP-4 and iodide ions,iodinated by-products could be detected.