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Understanding the local structure and thermophysical behavior of Mg-La liquid alloys via machine learning potential

International Journal of Minerals,Metallurgy and Materials 2025年第2期32卷 439-449页

作者： Jia Zhao Taixi Feng Guimin Lu National engineering research Center for Integrated Utilization of salt lake Resource East China University of Science and TechnologyShanghai 200237China Joint International Laboratory for Potassium and Lithium Strategic Resources East China University of Science and TechnologyShanghai 200237China

The local structure and thermophysical behavior of Mg-La liquid alloys were in-depth understood using deep potential molecular dynamic(DPMD) simulation driven via machine learning to promote the development of Mg-La alloys. The robustness of the trained deep potential(DP) model was thoroughly evaluated through several aspects, including root-mean-square errors(RMSEs), energy and force data, and structural information comparison results;the results indicate the carefully trained DP model is reliable. The component and temperature dependence of the local structure in the Mg-La liquid alloy was analyzed. The effect of Mg content in the system on the first coordination shell of the atomic pairs is the same as that of temperature. The pre-peak demonstrated in the structure factor indicates the presence of a medium-range ordered structure in the Mg-La liquid alloy, which is particularly pronounced in the 80at% Mg system and disappears at elevated temperatures. The density, self-diffusion coefficient, and shear viscosity for the Mg-La liquid alloy were predicted via DPMD simulation, the evolution patterns with Mg content and temperature were subsequently discussed, and a database was established accordingly. Finally, the mixing enthalpy and elemental activity of the Mg-La liquid alloy at 1200 K were reliably evaluated,which provides new guidance for related studies.

关键词： magnesium-lanthanum liquid alloys local structure macroscopic properties thermodynamic behavior deep potential mo-lecular dynamic simulation

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Overview of in-situ oxygen production technologies for lunar resources

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International Journal of Minerals,Metallurgy and Materials 2025年第2期32卷 233-255页

作者： Youpeng Xu Sheng Pang Liangwei Cong Guoyu Qian Dong Wang Laishi Li Yusheng Wu Zhi Wang College of Materials Science and engineering Shenyang University of TechnologyShenyang 110870China CAS Key Laboratory of Green Process and engineering National Engineering Research Center for Green Recycling of Strategic Metal ResourcesInstitute of Process EngineeringChinese Academy of SciencesBeijing 100190China Innovation Academy for Green Manufacture Chinese Academy of SciencesBeijing 100190China School of chemical engineering University of Chinese Academy of SciencesBeijing 100049China

The rich resources and unique environment of the Moon make it an ideal location for human expansion and the utilization of extraterrestrial ***,crucial for supporting human life on the Moon,can be extracted from lunar regolith,which is highly rich in oxygen and contains polymetallic *** oxygen and metal extraction can be achieved using existing metallurgical ***,the ample reserves of water ice on the Moon offer another means for oxygen *** paper offers a detailed overview of the leading technologies for achieving oxygen production on the Moon,drawing from an analysis of lunar resources and environmental *** delves into the principles,processes,advantages,and drawbacks of water-ice electrolysis,two-step oxygen production from lunar regolith,and one-step oxygen production from lunar *** two-step methods involve hydrogen reduction,carbothermal reduction,and hydrometallurgy,while the one-step methods encompass fluorination/chlorination,high-temperature decomposition,molten salt electrolysis,and molten regolith electrolysis(MOE).Following a thorough comparison of raw materials,equipment,technology,and economic viability,MOE is identified as the most promising approach for future in-situ oxygen production on the *** the corrosion characteristics of molten lunar regolith at high temperatures,along with the Moon's low-gravity environment,the development of inexpensive and stable inert anodes and electrolysis devices that can easily collect oxygen is critical for promoting MOE technology on the *** review significantly contributes to our understanding of in-situ oxygen production technologies on the Moon and supports upcoming lunar exploration initiatives.

关键词： lunar resources in-situ oxygen production space metallurgy molten lunar regolith electrolysis

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Low Spin State Dinuclear Fe^Ⅲ,Ni^Ⅱand Cu^Ⅱcomplexes Supported by 1-Amino-2-indanol Schiff Base Derivatives

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Chinese Journal of Structural Chemistry 2018年第8期37卷 1293-1304页

作者：崔燕峰许亚蒙孙昊杨华张瑾李亚红刘玮董亚萍 College of Chemistry Chemical Engineering and Materials ScienceSoochow University College of Chemistry and chemical engineering Yan'an University Key Laboratory of salt lake Resources and Chemistry Qinghai Institute of Salt LakesChinese Academy of Sciences

Four complexes of compositions [Fe2（L^1）2]（1）, [Ni2（L^1）2]（2）, [Ni2（L^2）2]（3） and [Cu2（L^2）2]（4）（H2L^1 = 1-（（（2-hydroxy-2,3-dihydro-1 H-inden-1-yl）imino）methyl）naphthalen-2-ol, H2L^2 = 4-（（2-hydroxy-2,3-dihydro-1 H-inden-1-yl）imino）pentan-2-one） were synthesized under solvothermal conditions. The structures of 1~4 were characterized by X-ray single-crystal diffraction analysis. The magnetic properties of these four complexes are investigated. The dc magnetic measurements indicate that the metal ions of 1, 2 and 3 are in the low spin state, revealing the strong ligand field character of 1-amino-2-indanol. This work provides an effective approach to coordination complexes possessing low spin state metal centers.

关键词： transition metal low spin state Schiff base magnetic property

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Locally Enhanced Flow and Electric Fields Through a Tip Effect for Efficient Flow‑Electrode Capacitive Deionization

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Nano-Micro Letters 2025年第2期17卷 1-17页

作者： Ziquan Wang Xiangfeng Chen Yuan Zhang Jie Ma Zhiqun Lin Amor Abdelkader Maria‑Magdalena Titirici Libo Deng College of Chemistry and Environmental engineering Shenzhen UniversityShenzhen 518060People’s Republic of China research Center for Environmental Functional Materials College of Environmental Science and EngineeringTongji University1239 Siping RoadShanghai 200092People’s Republic of China Department of chemical and Biomolecular engineering National University of SingaporeSingapore 117585Singapore Department of engineering Faculty of Science and TechnologyBournemouth UniversityTalbot CampusFern BarrowPooleEngland BH125BBUK Institut de Chimie de Nice UniversitéCôte d’AzurUMR CNRS 727228 Av.Valrose06108 NiceFrance Department of chemical engineering Imperial College LondonSouth Kensington CampusExhibition RdLondon SW72AZUK

Low-electrode capacitive deionization(FCDI)is an emerging desalination technology with great potential for removal and/or recycling ions from a range of ***,it still suffers from inefficient charge transfer and ion transport kinetics due to weak turbulence and low electric intensity in flow electrodes,both restricted by the current ***,a new tip-array current collector(designated as T-CC)was developed to replace the conventional planar current collectors,which intensifies both the charge transfer and ion transport *** effects of tip arrays on flow and electric fields were studied by both computational simulations and electrochemical impedance spectroscopy,which revealed the reduction of ion transport barrier,charge transport barrier and internal *** the voltage increased from 1.0 to 1.5 and 2.0 V,the T-CC-based FCDI system(T-FCDI)exhibited average salt removal rates(ASRR)of 0.18,0.50,and 0.89μmol cm^(-2) min^(-1),respectively,which are 1.82,2.65,and 2.48 folds higher than that of the conventional serpentine current collectors,and 1.48,1.67,and 1.49 folds higher than that of the planar current ***,with the solid content in flow electrodes increased from 1 to 5 wt%,the ASRR for T-FCDI increased from 0.29 to 0.50μmol cm^(-2) min^(-1),which are 1.70 and 1.67 folds higher than that of the planar current ***,a salt removal efficiency of 99.89%was achieved with T-FCDI and the charge efficiency remained above 95%after 24 h of operation,thus showing its superior long-term stability.

关键词： Flow-electrode Capacitive deionization Current collector Tip effect Desalination

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Catalytic graphitization of carbon/carbon composites by lanthanum oxide

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Journal of Rare Earths 2012年第2期30卷 128-132页

作者：张灿路贵民孙泽于建国 State Key Laboratory of chemical engineering East China University of Science and Technology National engineering research Center for Integrated Utilization of salt lake Resources School of Resources and Environmental EngineeringEast China University of Science and Technology

Graphitized carbon/carbon composites were prepared by the process of catalytic graphitization with the rare-earth catalyst, lantha-num oxide （La2O3）, in order to increase the degree of graphitization and reduce the electrical resistivity. The modified coal tar pitch and coal-based needle coke were used as carbon source, and a small amount of La2O3 was added to catalyze the graphitization of the disordered carbon materials. The effects of La2O3 catalyst on the graphitization degree and microstructure of the carbon/carbon composites were investi-gated by X-ray diffraction, scanning electron microscopy, and Raman spectroscopy. The results showed that La2O3 promoted the formation of more perfect and larger crystallites, and improved the electrical/mechanical properties of carbon/carbon composites. Carbon/carbon compos-ites with a lower electrical resistivity （7.0 ？？？m） could be prepared when adding 5 wt.% La2O3 powder with heating treatment at 2800 oC. The catalytic effect of La2O3 for the graphitization of carbon/carbon composites was analyzed.

关键词： lanthanum oxide catalytic graphitization C/C composites rare earths

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Simplification workflow for hydraulically fractured reservoirs

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Petroleum 2018年第2期4卷 134-147页

作者： Raul Velasco Palash Panja Milind Deo Energy&Geoscience Institute Salt Lake CityUSA Department of chemical engineering The University of UtahSalt Lake CityUSA

Production from unconventional formations,such as shales,has significantly increased in recent years by stimulating large portions of a reservoir through the application of horizontal drilling and hydraulic *** oil shales are heavily dependent on oil prices,production forecasts remain positive in the North-American *** to the complexity of hydraulically fractured tight formations,reservoir numerical simulation has become the standard tool to assess and predict production performance from these unconventional *** of these unconventional fields are immense,consisting of multistage and multiwell projects,which results in impractical simulation run ***,simplification of large-scale simulation models is now common both in the industry and *** simplified models such as the“single fracture”approach do not often capture the physics of large-scale projects which results in inaccurate *** this paper we present a simple,yet rigorous workflow that generates simplified representative models in order to achieve low simulation run times while capturing physical phenomena which is fundamental for accurate *** proposed workflow is based on consideration of representative portions of a large-scale model followed by postprocess scaling to obtain desired full model *** simplified models that result from the application of the proposed workflow for a single well and a multiwell case are compared to full-scale models and the“single fracture”*** of fluid rates and cumulative production show that accurate results are possible for simplified models if all important components for a particular case are taken into ***,application of the workflow is shown for a heterogeneous field case where prediction studies can be carried out.

关键词： Hydraulic fracture Shale Simulation workflow Multiwell Field case

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Boron separation by adsorption and flotation with Mg-Al-LDHs and SDBS from aqueous solution

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Chinese Journal of chemical engineering 2023年第9期61卷 192-200页

作者： Chun Bai Huifang Zhang Qinglong Luo Xiushen Ye Haining Liu Quan Li Jun Li Zhijian Wu School of chemical engineering Qinghai UniversityXining 810016China Key Laboratory of Comprehensive and Highly Efficient Utilization of salt lake Resources Qinghai Institute of Salt LakesChinese Academy of SciencesXining 810008China Key Laboratory of salt lake Resources Chemistry of Qinghai Province Xining 810008China

Layered double hydroxides(LDHs)have been shown to be effective adsorbents for ***,solid-liquid separation is still a problem when separating boron from industrial radioactive waste *** this research,three types of Mg-Al-LDHs including Mg-Al-LDH(NO_(3)^(-)),Mg-Al-LDH(Cl^(-))and Mg-Al-LDH(SO_(4)^(2-))were applied to adsorb boron,and moreover sodium dodecylbenzenesulfonate(SDBS)was used to float the LDH particles from aqueous solution after boron *** results showed that 60 min was sufficient for the equilibrium adsorption of the three *** boron adsorption capacity of three LDHs was determined as follows:Mg-Al-LDH(NO_(3)^(-))>Mg-Al-LDH(Cl^(-))>Mg-Al-LDH(SO_(4)^(2-)),and was 2.0,0.98 and 0.2 mmol·g^(-1),each ranging from 0 to 80 mmol·L^(-1)with the initial boron *** efficiency of boron removal by Mg-Al-LDH(NO_(3)^(-))and SDBS can reach up to 89.7%.Furthermore,the boron flotation mechanism of SDBS and LDHs has been studied,since SDBS as a flotation agent can react with LDHs and penetrate into the interlayer of LDHs in addition to electrostatic ***,LDHs in solution can be floated onto the foam layer to be separated from the solution,and the clarified solution was *** method is simple and promising for boron removal from aqueous solution.

关键词： Boron Separation Adsorption Flotation Layered double hydroxide Sodium dodecyl benzene sulfonate

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Synthesis of granulated Li_(1.33)Mn_(1.67)O_(4) via two antisolvent methods for lithium adsorption from gas-produced water

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Chinese Journal of chemical engineering 2024年第5期69卷 34-46页

作者： Jun Qiu Lu-Ri Bao Wei Guo Ying Yang Shu-Ying Sun National engineering research Center for Integrated Utilization of salt lake Resource East China University of Science and TechnologyShanghai 200237China

Gas-produced water is an accompanying wastewater in the natural gas extraction process,and it is a potential liquid lithium resource that contains a considerable amount of *** study investigated the feasibility of using manganese-based ion sieves to adsorb and extract lithium from gas-produced *** we focused on the applicability of two different granulation methods,extrusion and droplet,in gas-produced water *** types of H_(1.33)Mn_(1.67)O_(4) particles were prepared by the extrusion method(EHMO)and the droplet method(DHMO).The porosity of DHMO was much higher than that of EHMO,and the adsorption performance of DHMO increased with the decrease of binder *** prepared with a binder concentration of 0.14 g·ml^(-1)exhibited the best adsorption performance in gas-produced water,and the Li^(+)adsorption capacity could reach 25.14 mg·g^(-1).In gas-produced water,the adsorption equilibrium of DHMO only took 9 h,and the adsorption process conformed to the Langmuir model and pseudo-second-order kinetic *** pore diffusion model(PDM)could well describe its adsorption ***,DHMO showed a great selectivity to Li^(+),and the selectivity order of DHMO in gas-produced water was Li^(+)>Ba^(2+)>>Mg^(2+),Ca^(2+),Sr^(2+)>>Na^(+)>>K^(+).After 20 cycles,the Li^(+)adsorption capacity was still higher than 17.30 mg·g^(-1),and the rate of manganese dissolution was less than 1%.

关键词： Gas-produced water Granulation Li_(1.33)Mn_(1.67)O_(4)

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Performance of a synthetic resin for lithium adsorption in waste liquid of extracting aluminum from fly-ash

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Chinese Journal of chemical engineering 2022年第4期35卷 115-123页

作者： Zhengguo Xu Xiaochong Wang Shuying Sun National engineering research Center for Integrated Utilization of salt lake Resource East China University of Science and TechnologyShanghai 200237China

In this study,we investigated the performance of a synthetic resin for the adsorption of Li from predesilicated solution which is the waste liquid produced by extracting aluminum from fly *** adsorption kinetics and isotherms of the resin were obtained and *** saturated adsorption sites of the resin were in agreement with the quasi-second-order kinetic ***,the pore diffusion model(PDM)was applied to represent the lithium adsorption kinetics which confirming that the external mass is the limiting ***,we evaluated the adsorption properties of this resin in fixed-bed *** established a feasible extraction process for Li from strong alkaline solutions with low Li *** process parameters,such as the flow rate,initial adsorption solution concentration,water washing process,desorption agent concentration,and flow rate were *** desorption rate of the Li;ions was directly proportional with the concentration of the desorption *** time required to accumulate Li decreased as the hydrochloric acid concentration and flow rate *** of the peak appeared increased from 0.5 bed volume(BV)to 2.5 BV as the concentration was increased from 1 to3 mol·L^(-1),and the peak increased from 231 to 394 mg·L^(-1).The resin presented good selectivity for Li;ions and could effectively separate impurity ions from the pre-desilication solution.

关键词： Adsorption Wastewater treatment Lithium Utilization of fly-ash

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Solubility and diffusivity of CO2 in n-butanol ＋ N235 system and absorption mechanism of CO2 in a coupled reactionextraction process

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Frontiers of chemical Science and engineering 2016年第4期10卷 480-489页

作者： Guilan Chen Xingfu Song Shuying Sun Yanxia Xu Jianguo Yu National engineering research Center for Integrated Utilization of salt lake Resource East China University of Science and Technology Shanghai 200237 China

The absorption of CO2 in insoluble organic amine is crucial for understanding the mechanism of coupled reaction-extraction-crystallization process between aqueous chloride and CO2. In this study, the solubility and diffusivity of CO2 in n-butanol＋ N235 system were measured and reported. The absorption of CO2 in the system is a physical absorption behavior and the solubility of CO2 decreases with the increase of the mass fraction of N235. The diffusivity of CO2 increases firstly and then decreases with the increase in the mass fraction of N235. Moreover, the absorption mechanism of CO2 in the coupled reaction-extraction-crystallization process was investigated and identified by experiments. The results indicated that in the coupled reaction-extraction-crystallization process, CO2 is absorbed by the aqueous phase rather than by the organic phase and further transferred into the aqueous phase.

关键词： carbon dioxide N235 solubility diffusivity,coupled process

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