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Design method of extractant for liquid-liquid extraction based on elements and chemical bonds

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Chinese Journal of Chemical Engineering 2024年第4期68卷 193-202页

作者： Yuwen Wei Chunling Zhang yue Zhang Lili Wang Li Xia Xiaoyan sun Shuguang xiang Institute of Process System Engineering College of Chemical EngineeringQingdao University of Science and TechnologyQingdao 266042China Yantai Guobang Chemical Machinery Technology Co. Ltd.Yantai 264002China

In the petrochemical industry process, the relative volatility between the components to be separated is close to one or the azeotrope that systems are difficult to separate. Liquid-liquid extraction is a common and effective separation method, and selecting an extraction agent is the key to extraction technology research. In this paper, a design method of extractants based on elements and chemical bonds was proposed. A knowledge-based molecular design method was adopted to pre-select elements and chemical bond groups. The molecules were automatically synthesized according to specific combination rules to avoid the problem of “combination explosion” of molecules. The target properties of the extractant were set, and the extractant meeting the requirements was selected by predicting the correlation physical properties of the generated molecules. Based on the separation performance of the extractant in liquid-liquid extraction and the relative importance of each index, the fuzzy comprehensive evaluation membership function was established, the analytic hierarchy process determined the mass ratio of each index, and the consistency test results were passed. The results of case study based on quantum chemical analysis demonstrated that effective determination of extractants for the analysis of benzene-cyclohexane systems. The results unanimously prove that the method has important theoretical significance and application value.

关键词： Molecular design Element and chemical bonds Molecular simulation Thermodynamics Solvent extraction

Feasible Synthesis of N,O-Bidentate Difluoroboron Chromophores through Direct Functionalization of Quinoxalin-2(1H)-ones with Ketones in One Shot

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Chinese Journal of Chemistry 2024年第13期42卷 1481-1486页

作者： Shuaichen Zhang Jing Zhang xiang Ling Yifan Zhao yue Ma Peng sun State Key Laboratory for Quality Ensurance and Sustainable Use of Dao-di Herbs Artemisinin Research Center and Institute of Chinese Materia MedicaChina Academy of Chinese Medical SciencesBeijing 100700China Department of Pharmaceutics School of PharmacyChina Pharmaceutical UniversityState Key Laboratory of Natural MedicinesNanjingJiangsu 210009China

Organic difluoroboron complexes are a kind of potential platforms for a wide range of applications owing to their excellent photophysical ***,we have explored a simple and direct synthesis methodology for a library of N,O-bidentate difluoroboron complexes from quinoxalin-2(1H)-ones and ketones in one *** photophysical properties of the generated complexes were evaluated and the application potential of these compounds on subcellular imaging was also explored.

关键词： N,O-Bidentate difluoroboron Chromophores Quinoxalin-2(1H)-ones Ketones/Green chemistry Synthetic method C-CcouplingI Boron

Synthesis,chemical bonding and reactivity of new medium-sized polyarsenides

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Chinese Chemical Letters 2024年第7期35卷 497-501页

作者： Xu-Hui yue xiang-Wen Zhang Hui-Min He Lei Qiao Zhong-Ming sun State Key Laboratory of Element-Organic Chemistry Tianjin Key Lab for Institution Rare Earth Materials and ApplicationsSchool of Materials Science and EngineeringNankai UniversityTianjin 300350China Department of Physics Institute of Computational and Applied PhysicsTaiyuan Normal UniversityJinzhong 030619China

Gaining an understanding of the growth mechanism from single atoms to clusters and bulk materials continues to present a ***,it is important to explore the evolving trends of clusters in the structure and properties during the size *** this work,we report the synthesis and characterization of two medium-sized chain-like polyarsenic anions.[As_(21)]^(3-)represents a trimeric example of polyarsenic anion assembled through oxidative coupling of As_(7)^(3-)*** anion As_(18)^(4-)included in[As_(18)MO_(2)(CO)_(8)]^(4-)is regarded as formed by two realgar-type As_(8)subunits connected by a dinuclear AsAs *** As_(18)cluster was previously predicted by theory,and this is the first time successfully synthesized using wet chemistry ***,small-sized polyarsenides As_(2)^(2-)and As_(10)^(2-)were found in compound[K(18-crown-6)]_(3)[As_(10)]_(0.5)[As_(4){Mo(CO)_(3)}_(2)]_(0.5)·*** these,the former exhibits coordination with metal ***-crystal X-ray diffraction combined with quantum chemical calculations revealed the formation of double bonded As_(2)^(2-)stabilized by metal carbonyl *** work demonstrates a novel synthetic approach for the preparation of new polyarsenides and highlights their intriguing bonding characteristics,laying the foundation for the synthesis of such compounds and paving the way for their potential applications.

关键词： Polyarsenide Zintl anions Chain-like cluster DFT calculations AdNDP

Model-based investigation on building thermal mass utilization and flexibility enhancement of air conditioning loads

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Building Simulation 2024年第8期17卷 1289-1308页

作者： yue sun Tianyi Zhao Shan Lyu Institute of Building Energy School of Infrastructure EngineeringDalian University of TechnologyDalian116024China School of Civil Engineering Chongqing UniversityChongqing 400045China

Building air conditioning systems(ACs)can contribute to the stable operation of power grids by participating in peak load shaving programs,but the participants need a fast and accurate zone temperature prediction model,e.g.,the detailed room thermal-resistance(RC)model,to improve peak shaving effect and avoid obvious thermal ***,when applying the detailed room RC model to multi-zone buildings,conventional studies mostly consider the heat transfer among neighboring rooms,which contributes little to the prediction accuracy improvement,but leads to complicated model structure and heavy ***,a distributed RC model is developed for multi-zone buildings in this *** to conventional models,the proposed model considers the total heat transfer between the building and the air,and ignores the heat transfer among indoor air in neighboring rooms through internal walls with heavy thermal mass,thereby having comparable temperature prediction accuracy,simpler structure,and stronger *** on the model,the effectiveness of passive pre-cooling strategies in reducing the air conditioning loads during peak periods is *** indicate that the thermal insulation performance of opaque building envelope is quite important to the flexibility enhancement of air conditioning *** an uninsulated building envelope,passive pre-cooling is useless for the peak load *** comparison,well insulated opaque building envelope enables the building thermal mass to be utilized through passive pre-cooling,which leads to the air conditioning loads during peak periods being further reduced by about 12%.

关键词： RC model passive pre-cooling internal thermal mass building energy flexibility

Study of inter-well interference in shale gas reservoirs by a robust production data analysis method based on deconvolution

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Petroleum Science 2024年第4期21卷 2502-2519页

作者： Wen-Chao Liu Cheng-Cheng Qiao Ping Wang Wen-Song Huang xiang-Wen Kong Yu-Ping sun He-Dong sun yue-Peng Jia School of Civil and Resource Engineering University of Science and Technology Beijing PetroChina Research Institute of Petroleum Exploration and Development

In order to overcome the defects that the analysis of multi-well typical curves of shale gas reservoirs is rarely applied to engineering, this study proposes a robust production data analysis method based on deconvolution, which is used for multi-well inter-well interference research. In this study, a multi-well conceptual trilinear seepage model for multi-stage fractured horizontal wells was established, and its Laplace solutions under two different outer boundary conditions were obtained. Then, an improved pressure deconvolution algorithm was used to normalize the scattered production data. Furthermore, the typical curve fitting was carried out using the production data and the seepage model solution. Finally,some reservoir parameters and fracturing parameters were interpreted, and the intensity of inter-well interference was compared. The effectiveness of the method was verified by analyzing the production dynamic data of six shale gas wells in Duvernay area. The results showed that the fitting effect of typical curves was greatly improved due to the mutual restriction between deconvolution calculation parameter debugging and seepage model parameter debugging. Besides, by using the morphological characteristics of the log-log typical curves and the time corresponding to the intersection point of the log-log typical curves of two models under different outer boundary conditions, the strength of the interference between wells on the same well platform was well judged. This work can provide a reference for the optimization of well spacing and hydraulic fracturing measures for shale gas wells.

关键词： Shale gas Inter-well interference Deconvolution Production data analysis Typical curves Multi-stage fractured horizontal well

Dietary crude protein and protein solubility manipulation enhances intestinal nitrogen absorption and mitigates reactive nitrogen emissions through gut microbiota and metabolome reprogramming in sheep

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Animal Nutrition 2024年第3期18卷 57-71页

作者： Zhenbin Zhang Yiquan sun Xinhuang Zhong Jun Zhu Sihan Yang Yalan Gu xiang Yu yue Lu Zhiqi Lu Xuezhao sun Mengzhi Wang Laboratory of Metabolic Manipulation of Herbivorous Animal Nutrition College of Animal Science and TechnologyYangzhou UniversityYangzhou 225009ZhejiangChina State Key Laboratory of Sheep Genetic Improvement and Healthy Production Xinjiang Academy of Agricultural Reclamation SciencesShihezi 832000XinjiangChina Shanghai Frontan Animal Health Co. Ltd.Shanghai 201502China AgResearch(Grasslands Research Centre) Palmerston North4410New Zealand

Dietary nutrient manipulation(*** fractions)could lower the environmental footprints of ruminants,especially reactive nitrogen(N).This study investigated the impacts of dietary soluble protein(SP)levels with decreased crude protein(CP)on intestinal N absorption,hindgut N metabolism,fecal microbiota and metabolites,and their linkage with N metabolism ***-two male Hu sheep,with an age of six months and an initial BW of 40.37±1.18 kg,were randomly assigned to four dietary *** control diet(CON),aligning with NRC standards,maintained a CP content of 16.7%on a dry matter ***,the experimental diets(LPA,LPB,and LPC)featured a 10%reduction in CP compared with CON,accompanied by SP adjustments to 21.2%,25.9%,and 29.4%of CP,*** results showed that low-protein diets led to significant reductions in the concentrations of plasma creatinine,ammonia,urea N,and fecal total short-chain fatty acids(SCFA)(P<0.05).Notably,LPB and LPC exhibited increased total SCFA and propionate concentrations compared with LPA(P<0.05).The enrichment of the Prevotella genus in fecal microbiota associated with energy metabolism and amino acid(AA)biosynthesis pathways was evident with SP levels in low-protein diets of approximately 25%to 30%.Moreover,LPB and LPC diets demonstrated a decrease in fecal NHþ4 eN and NO2 eN contents as well as urease activity,compared with CON(P<0.05).Concomitantly,reductions in fecal glutamic acid dehydrogenase gene(gdh),nitrite reductase gene(nirS),and nitric oxide reductase gene(norB)abundances were observed(P<0.05),pointing towards a potential reduction in reactive N production at the *** significance,the up-regulation of mRNA abundance of AA and peptide transporters in the small intestine(duodenum,jejunum,and ileum)and the elevated concentration of plasma AA(***,methionine,aspartate,glutamate,etc.)underscored the enhancement of N absorption and N *** summary,a 10%reduction in CP,coupled with an

关键词： Soluble protein Low-protein diet Nitrogen metabolism Reactive nitrogen Fecal microbiota and metabolome Energy and nitrogen utilization efficiency

On the global smooth solutions of 3D incompressible Hall-MHD equations

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Applied Mathematics(A Journal of Chinese Universities) 2024年第2期39卷 319-327页

作者： yue Gao-cheng sun Wen-da School of Mathematics Nanjing University of Aeronautics and AstronauticsNanjing 211106China

The present paper is devoted to the well-posedness issue for the 3D incompressible Hall-MHD system obtained from kinetic models. Our analysis strongly relies on the use of the Fourier analysis. We establish the global existence of smooth solutions for a class of large initial data, this result implies the initial velocity and magnetic field can be arbitrarily large.

关键词： 3D Hall-MHD well-posedness Fourier analysis

Navigating the safe operation of high-voltage cathodes:Challenges and strategies

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Nano Research 2024年第10期17卷 8694-8705页

作者： yue sun Changjian Zuo Yi-Chun Lu Electrochemical Energy and Interfaces Laboratory Department of Mechanical and Automation EngineeringThe Chinese University of Hong KongHong Kong 999077China

Lithium-ion batteries play a crucial role in storing energy for renewable sources and electric vehicles,yet face challenges related to insufficient energy *** the working-voltage of cathodes is promising to boost the energy density of batteries by increasing both the output voltage and capacity of cathode,which however could compromise life cycle and *** review provides a comprehensive summary of essential factors governing pathways of cathode-induced thermal runaway,including electrolyte decomposition,phase transitions,and crosstalk-induced *** and electrolyte modifications aimed at mitigating parasitic reactions and preventing crosstalk were also *** review concludes with insights into the future application of these strategies,providing a comprehensive perspective on the realization of high-energy and safe batteries.

关键词： battery safety high-voltage cathode lithium-ion battery thermal runaway

Cascade electrolysis and thermocatalysis: a reliable system for upgrading C1 to C4 hydrocarbons

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Rare Metals 2024年第1期43卷 410-412页

作者： Chao-yue sun Wen Li Hai-Qing Wang Institute for Advanced Interdisciplinary Research(iAIR) College of Chemistry and Chemical EngineeringUniversity of JinanJinan 250022China

The carbon cycle is important for maintaining a stable climate and carbon balance on Earth. Renewable-electricitydriven upcycling of carbon dioxide (CO_(2)) into value-added multi-carbon molecules is a potentially sus... 详细信息

关键词： cycling hydrocarbons enable