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Understanding the molecular structure of HSW coal at atomic level:A comprehensive characterization from combined experimental and computational study

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green Energy & Environment 2021年第1期6卷 150-159页

作者： Wei Feng Zhuangmei Li Hongfeng Gao Qiang Wang Hongcun Bai Ping Li state key laboratory of high-efficiency utilization of coal and green chemical engineering Ningxia UniversityYinchuan750021China

In this work,the coal samples from Hongshiwan(HSW)mining area,Ningxia,northwest of China,are characterized by using several modern materials characterization techniques,such as proximate and ultimate analyses,solid state 13C nuclear magnetic resonance(13C NMR),X-ray photoelectron spectroscopy and Fourier transform infrared spectroscopy(FT-IR).Then the key information about elements,valence,and chemical bonding for coal molecular structural construction is obtained.The results reveal that the main structure of HSW coal has 75.96%aromatic skeleton in mass.The ratio of aromatic bridge carbon to aromatic peripheral carbon of HSW coal is 0.315,indicating more naphthalene than benzene and anthracene in coal structures.Oxygen predominantly presents in the forms of ether(C–O),carbonyl(C=O)and carboxyl(–COO).Nitrogen presents in the forms of both pyridine and pyrrole.Methyl(–CH_(3))group is predominant in cyclic and aliphatic hydrocarbons.Based on obtained structural information and the approaches of average molecular structure,the single molecular formula of HSW coal is defined as C_(221)H_(148)O_(28)N_(2),with a molecular weight of 3142.32.Also,the 2D and 3D molecular model of HSW coal are built with computeraided modeling.The model is optimized and further verified by FT-IR and^(13)C NMR spectra simulation with quantum chemical calculations.Besides,a more complicated structure of complex model for HSW coal containing 10 single-molecules is also obtained.Therefore,molecular structure of HSW coal has been comprehensively depicted and understood at atomic level from both experimental and quantum chemical approaches in the current work.

关键词： coal Structure Model Molecular simulation DFT calculations

Energy and economic analysis of a hydrogen and ammonia co-generation system based on double chemical looping

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Chinese Journal of chemical engineering 2021年第8期34卷 190-198页

作者： Xin Pan Jingjing Ma Xiude Hu Qingjie Guo state key laboratory of high-efficiency utilization of coal and green chemical engineering Ningxia UniversityYinchuan 750021China

In this work,a model of hydrogen production by double chemical looping is introduced.The efficiency benefit obtained was investigated.The chemical looping hydrogen generation unit is connected in series to the downstream of a chemical looping gasification unit as an additional system for 100 MWh coal gasification,with the function of supplementary combustion to produce hydrogen.Using Aspen Plus software for process simulation,the production of H_(2) and N_(2) in the series system is higher than that in the independent chemical looping gasification and chemical looping hydrogen generation systems,and the production of hydrogen is approximately 25.63%and 12.90%higher,respectively;The study found that when the gasification temperature is 900C,steam-carbon ratio is 0.84 and oxygen-carbon ratio is 1.5,the hydrogen production rate of the system was the maximum.At the same time,through heat exchange between logistics,high-pressure steam at 8.010×10^(4) kg·h^(-1) and medium-pressure steam at 1.101×10^(4) kg·h^(-1) are generated,and utility consumption is reduced by 61.58%,with utility costs decreasing by 48.69%.An economic estimation study found that the production cost of ammonia is 108.66 USD(t NH_(3))^(-1).Finally,cost of equipment is the main factors influencing ammonia production cost were proposed by sensitivity analysis.

关键词： chemical looping Hydrogen Ammonia Energy evaluation Economic evaluation

Tailoring polymeric composite gel beads-encapsulated microorganism for efficient degradation of phenolic compounds

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Chinese Journal of chemical engineering 2021年第4期34卷 301-306页

作者： Xueping Liu Ping Xue Feng Jia Dongya Qiu Keren Shi Weiwei Zhang State Key Laboratory of High-efficiency Coal Utilization and Green Chemical Engineering College of Chemistry and Chemical EngineeringNingxia UniversityYinchuan 750021China

Phenol and its derivatives are highly toxic pollutants in industrial wastewater for the ecological environments,so there is essential attention to develop effective means of removing these harmful substances from water.In this work,the microorganism was immobilized into polymeric composite gel beads prepared by the effective recombination of natural abundant chitosan(CS)and industrial polyvinyl alcohol(PVA)for treating phenolic compounds.The degradation rate of 99.5%can be achieved to treat 100 mg·L^(1)of phenol at 30℃using the fresh resultant immobilized microorganism,where only 21.1%degradation rate was obtained by the free microorganism under the identical conditions.The recycling experiments of repeated 90 times to treat 100 mg·L^(1)of phenol displayed that the degradation rate of phenol was stable to 99%with the appearance of beads unchanged significantly,indicating the immobilized microorganism possessed excellent operating stability.Moreover,while the phenol derivatives of 100 mg·L^(1)were treated catalytically including pmethylphenol,catechol,and oaminophenol for 24 h by the immobilized microorganism,the degradation rates were all above 95%.The immobilized microorganism into PVACS polymeric composite with excellent operating stability and degradation activity would provide a feasible solution for treating phenolic compounds in water in industrial applications.

关键词： Polymeric composite Immobilization Biocatalysis Phenolic compounds Degradation Reusability

Simulation study on the gasification process of Ningdong coal with iron-based oxygen carrier

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Chinese Journal of chemical engineering 2021年第1期34卷 326-334页

作者： Fei Xie Mei An Ping Li Xiude Hu Hongcun Bai Qingjie Guo state key laboratory of high-efficiency utilization of coal and green chemical engineering College of Chemistry and Chemical EngineeringNingxia UniversityYinchuan 750021China

chemical looping gasification(CLG) of Ningdong coal by using Fe_(2) O_(3) as the oxygen carriers(OCs) was studied,and the gasification characteristics were obtained.A computation fluid dynamics(CFD) model based on Eulerian--Lagrangian multiphase framework was established,and a numerical simulation the coal chemical looping gasification processes in fuel reactor(FR) was investigated.In addition,the heterogeneous reactions,homogeneous reactions and Fe_(2) O_(3) oxygen carriers' reduction reactions were considered in the gasification process.The characteristics of gas flow and gasification in the FR were analyzed and it was found that the experiment results were consistent with the simulation values.The results show that when the O/C mole rate was 0.5:1,the gasification temperature was 900℃ and the water vapor volume flow rate was 2.2 ml·min^(-1),the mole fraction of syngas reached a maximum value of the experimental result and simulation value were 71.5% and 70.2%,respectively.When the O/C mole rate was 0.5:1,the gasification temperature was 900℃,and the water vapor volume flow was 1.8 ml·min^(-1);the gasification efficiency reached the maximum value was 62.2%,and the maximum carbon conversion rate was 84.0%.

关键词： chemical looping gasification Fuel reactor Gasification characteristics Fe_(2)O_(3)oxygen carrier

Self-assembled Cyclodextrin Metal-Organic Frameworks on Graphene Oxide as Filter Membrane for Tracelevel Naringin Pre-enrichment before Analysis

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Journal of Wuhan University of Technology(Materials Science) 2022年第3期37卷 336-341页

作者：李媛媛 CHEN Na ZHU Nan FENG Xiangzhi MA Yulong JI Wenxin SUN Yonggang State Key Laboratory of High-efficiency Coal Utilization and Green Chemical Engineering Ningxia UniversityYinchuan 750021China College of Chemistry and chemical engineering Ningxia UniversityYinchuan 750021China

A green,renewable composite was designed and fabricated based on self-assembly of cyclodextrin metal-organic framework(CD-MOF)on graphene oxide(GO).Then,the GO@CD-MOF was embedded in 0.45μm PTFE membrane to produce a dual-functional membrane which could carry out sample enrichment by capturing naringin molecules.The membrane filter was further improved by investigating the effects of the experimental parameters including amount of GO@CD-MOF,enrichment time and elution solvent on enrichment efficiency of naringin.Further,the present method had been successfully applied to citrus sample and obtained satisfied recovery value(79.7%-100.3%).Moreover,the extraction of naringin can be achieved for 2 min,and GO@CD-MOF loaded membrane can be reused at least for 5 times.The results demonstrate that the fabrication of the novel filter membrane based on GO@CD-MOF is a fast,simple and reliable,and possesses great potential in the determination of naringin from real samples by dual-function of separation and enrichment.

关键词： cyclodextrin metal-organic framework graphene oxide membrane filter naringin enrichment

Investigation of the redox performance of pyrite cinder calcined at different temperature in chemical looping combustion

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Chinese Journal of chemical engineering 2022年第8期35卷 98-105页

作者： Zhong Ma Guofu Liu Hui Zhang Yonggang Lu School of Energy&Power engineering Jiangsu UniversityZhenjiang 212013China state key laboratory of high-efficiency utilization of coal and green chemical engineering Ningxia UniversityYinchuan 750021China School of Energy and Power engineering Qilu University of Technology(Shandong Academy of Sciences)Jinan 250353China state key laboratory of high-efficiency utilization of coal and green chemical engineering College of Chemistry and Chemical EngineeringNingxia UniversityYinchuan 750021China

As an industrial solid waste,pyrite cinder exhibited excellent reactivity and cycle stability in chemical looping combustion.Prior to the experiment,oxygen carriers often experienced a high temperature calcination process to stabilize the physico-chemical properties,which presented significant influence on the redox performance of oxygen carriers.However,the effect of calcination temperature on the cyclic reaction performance of pyrite cinder has not been studied in detail.In this work,the effect of calcination temperature on the redox activity and attrition characteristic of pyrite cinder were studied in a fluidizedbed reactor using CH_(4) as fuel.A series of pyrite cinder samples were prepared by controlling the calcination temperature.The redox activity and attrition rate of the obtained pyrite cinder samples were investigated deeply.The results showed that calcination temperature displayed significant impact on the redox performance of pyrite cinder.Considering CH_(4) conversion(80%–85%)and attrition resistance,the pyrite cinder calcined at 1050℃ presented excellent redox properties.In the whole experiment process,the CO_(2) selectivity of the pyrite cinder samples were not affected by the calcination temperature and were still close to 100%.The results can provide reference for optimizing the calcination temperature of pyrite cinder during chemical looping process.

关键词： chemical looping combustion Pyrite cinder Calcination temperature CO_(2)capture Attrition Waste treatment

Exploring influence of MgO/CaO on crystallization characteristics to understand fluidity of synthetic coal slags

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Chinese Journal of chemical engineering 2023年第1期53卷 1-13页

作者： Meng Li Jianliang Xu Huixia Xiao Xia Liu Guangsuo Yu Xueli Chen Institute of Clean coal Technology East China University of Science and TechnologyShanghai 200237China state key laboratory of high-efficiency utilization of coal and green chemical engineering Ningxia UniversityYinchuan 750021China

The crystallization has significant influence on fluidity of slag and slag discharge of entrained-flow-bed(EFB) gasifier. The crystallization characteristics and fluidity of five synthetic slags with different MgO/CaO ratios prepared on the basis of the range of oxide contents of Zhundong coal ash were investigated in this study. The results show that with the MgO/CaO ratio increase, the initial crystallization temperature increases, and the main temperature range of crystallization ratio growth moves to higher temperature range gradually which causes Tp25(Tp25is the temperature corresponding to the viscosity of 25 Pa·s)to increase. Mg-rich crystals are formed preferentially than Ca-rich crystals when adding the same amount of MgO and CaO during cooling. The effective slagging operating temperature range decrease from 217 ℃ for the slag with a 0:4 MgO/CaO ratio to 44 ℃ for the slag with a 4:0 MgO/CaO ratio with the MgO/CaO ratio increase. The slags with 2:2 and 1:3 MgO/CaO ratios show similar effective slagging operating temperature range, Tp25and the temperature corresponding to the viscosity of 2 Pa·s.However, compared with the slag with a 1:3 MgO/CaO ratio, the crystallization ratio and rate of slag with a 2:2 MgO/CaO ratio are lower within lower temperature range(1300–1200 ℃), causing its lower critical viscosity temperature and wider actual operating temperature range. Of the five slags, the widest effective slagging operating temperature range and the lowest Tp25of the slag with a 0:4 MgO/CaO ratio due to its low crystallization ratio, and wider actual operating temperature range of the slag with a 2:2 MgO/CaO ratio make the two slags suitable for slag discharge of EFB gasifier.

关键词： Crystallization characteristics Fluidity Slags MgO/CaO

Insight into the structural features of organic species in Fushun oil shale via thermal dissolution

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Chinese Journal of chemical engineering 2018年第10期26卷 2162-2168页

作者： Shengkang Wang Xianyong Wei Zhimin Zong key laboratory of coal Processing and Efficient utilization Ministry of Education China University of Mining & Technology State Key Laboratory of High-efficiency Coal Utilization and Green Chemical Engineering Ningxia University

Fushun oil shale(FOS) was subjected to thermal dissolution(TD) under different conditions. The results show that the optimal solvent, temperature, time, and ratio of solvent to FOS are ethanol, 300 °C, 2 h, and 5 ml·g^(-1),respectively and the corresponding yield of the soluble portion(SP) is 32.2%(daf), which is much higher than the oil content of FOS(ca. 6%), suggesting that TD in ethanol is an excellent way to extract organics from FOS.According to 3 direct analyses, aliphatic moieties in FOS are the most abundant followed by C\\O-containing moieties and each cluster in FOS has 3 conjugated aromatic rings on average with fewer substituents. According to the analysis with a gas chromatograph/mass spectrometer, alkanes are predominant in all the SPs. A number of alkenes were identified in the SPs from the TD, while none of the alkenes were detected in acetone-SP obtained at room temperature, implying that the TD can destroy the π-π and intertwining interactions between alkenes and macromolecular structures in FOS. Moreover, a small amount of alkyl-substituted phenols and alkoxysubstituted phenols were detected in ethanol-SP from the TD, which could be the products from ethanolyzing the macromolecular moiety of FOS.

关键词：热溶解油页岩结构特征种类器官房间温度 FOS

Synthesis,Crystal Structure and DNA-Binding Property of a New Cu(Ⅱ) Complex Based on 4-(Trifluoro-methyl)nicotinic Acid

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Chinese Journal of Structural Chemistry 2022年第2期41卷 57-63,I0008页

作者：单凤琳宋欢高学智李冰麻晓霞 state key laboratory of high-efficiency utilization of coal and green chemical engineering Ningxia UniversityYinchuan 750021China Department of Chemistry&chemical engineering Ningxia UniversityYinchuan 750021China

A new complex[Cu_(1.5)(tfc)_(3)(H_(2)O)_(4)]·3H_(2)O (1,Htfc=4-(trifluoro-methyl) nicotinic acid) has been synthesized and characterized by X-ray single-crystal diffraction,elemental analysis,IR spectra and thermogravimetric analysis.1 belongs to orthorhombic system,space group Pccn with a=44.507(2),b=10.7710(6),c=11.7544(7)?,V=5634.9(6)?^(3),Z=1,D_(c)=1.803 mg·cm^(-3),F(000)=3068,μ=1.266 mm^(-1),the final R=0.0488and w R=0.1103 with I>2σ(I).The Cu(II) ion is coordinated by two N and two O atoms from different Htfc as well as two O atoms from two coordinated water molecules,forming a 0D motif with distorted octahedral geometry.The adjacent 0D units are linked into 2D structures through bridge connection coordination mode.In addition,the binding properties of the complex with CT-DNA were investigated by fluorescence and ultraviolet spectra.UVspectra indicate classical intercalation between the complex and CT-DNA.Moreover,the interactions between the ligand and the complex with CT-DNA were studied by Et Br fluorescence probe,which proved that these compounds bind to CT-DNA through an intercalation mode.The binding constants were 0.76 and 1.15 for Htfc and complex 1,which means 1 has stronger interaction with CT-DNA than Htfc.

关键词： 4-(trifluoro-methyl)nicotinic acid crystal structure DNA