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Deciphering the controlling factors for phase transitions in zeolitic imidazolate frameworks

National Science Review 2024年第4期11卷 151-163页

作者： Tao Du Shanwu Li Sudheer Ganisetti Mathieu Bauchy Yuanzheng Yue Morten M.Smedskjaer Department of Chemistry and Bioscience Aalborg University Department of Mechanical Engineering-Engineering Mechanics Michigan Technological University Physics of Amo Rphous and Inorganic Solids Laboratory(PARISlab) Department of Civil and Environmental EngineeringUniversity of CaliforniaLos Angeles

Zeolitic imidazolate frameworks（ZIFs） feature complex phase transitions, including polymorphism,melting, vitrification, and polyamorphism. Experimentally probing their structural evolution during transitions involving amorphous phases is a significant challenge, especially at the medium-range length scale. To overcome this challenge, here we first train a deep learning-based force field to identify the structural characteristics of both crystalline and non-crystalline ZIF phases. This allows us to reproduce the structural evolution trend during the melting of crystals and formation of ZIF glasses at various length scales with an accuracy comparable to that of ab initio molecular dynamics, yet at a much lower computational cost. Based on this approach, we propose a new structural descriptor, namely, the ring orientation index, to capture the propensity for crystallization of ZIF-4(Zn（Im）2, Im = C3H3N2-) glasses, as well as for the formation of ZIF-zni(Zn（Im）2) out of the high-density amorphous phase. This crystal formation process is a result of the reorientation of imidazole rings by sacrificing the order of the structure around the zinc-centered tetrahedra. The outcomes of this work are useful for studying phase transitions in other metal-organic frameworks（MOFs） and may thus guide the development of MOF glasses.

关键词： metal-organic frameworks phase transitions melting glass formation transferable deep learning force field ring orientation

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Superomniphobic surfaces for easy-removals of environmentalrelated liquids after icing and melting

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Nano Research 2023年第2期16卷 3267-3277页

作者： Lizhong Wang Ze Tian Xiao Luo Changhao Chen Guochen Jiang Xinyu Hu Rui Peng Hongjun Zhang Minlin Zhong Laser Materials Processing Research Center Key Laboratory for Advanced Materials Processing Technology(Ministry of Education)Joint Research Center for Advanced Materials&Anti-icing of Tsinghua University(SMSE)-AVIC ARISchool of Materials Science and EngineeringTsinghua UniversityBeijing 100084China

Superhydrophobic surfaces often lose the easy-removal ability of liquids during icing&melting cycles due to the impalement phenomena of air pockets.Especially for the most common mixed liquids in normal life,their difficult-removals after icing and melting have brought colossal troubles in the fields of aviation,energy,biomedicine,etc.Here we adopt the ultrafast laser to fabricate the optimal micro-nanostructured surfaces,realizing excellent superomniphobicity for seven environmental-related liquids.It is demonstrated that different droplets on the surfaces recover well to the original Cassie-Baxter state after melting,and can be removed easily at low tilted angles.The ice adhesion strengths of the seven liquids as low as 5 kPa and the micro-nanostructure durability ensure the long-term easy-removal after icing.Compared with the ice adhesion strength of untreated surfaces(264.4±17.6 kPa),those of our designed surfaces have decreased by over 50 times.Icing and melting processes are investigated to reveal the easy-removal mechanisms that specifically distributed solutes and bubbles after icing impact downwards significantly to accelerate the recovery of the Cassie–Baxter state during melting.A series of environmental-related durability experiments including continuous icing&melting cycles,long-term salt spray,and high-pressure water jet impact further demonstrate the surfaces promising for real applications.

关键词： superomniphobic surfaces easy-removal environmental-related liquids icing melting

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Multiscale modeling of ultrafast melting phenomena

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npj Computational Materials 2022年第1期8卷 324-333页

作者： Gaetano Calogero Domenica Raciti Pablo Acosta-Alba Fuccio Cristiano Ioannis Deretzis Giuseppe Fisicaro Karim Huet Sébastien Kerdilès Alberto Sciuto Antonino La Magna CNR IMM CataniaItaly UniversitéGrenoble Alpes CEA-LETIGrenobleFrance LAAS CNRSUniversitéde ToulouseToulouseFrance Laser Systems&Solutions of Europe(LASSE) GennevilliersFrance Dipartimento di Fisica e Astronomia Universitàdi CataniaCataniaItaly

Ultraviolet Nanosecond Laser Annealing(LA)is a powerful tool for both fundamental investigations of ultrafast,nonequilibrium phase-change phenomena and technological applications(e.g.,the processing of 3D sequentially integrated nano-electronic devices)where strongly confined heating and melting is desirable.Optimizing the LA process along with the experimental design is challenging,especially when involving complex 3D-nanostructured systems with various shapes and phases.To this purpose,it is essential to model critical nanoscale physical LA-induced phenomena,such as shape changes or formation and evolution of point and extended defects.To date,LA simulators are based on continuum models,which cannot fully capture the microscopic kinetics of a solid–liquid interface.In this work a fully atomistic LA simulation methodology is presented,based on the parallel coupling of a continuum,finite elements,μm-scale electromagnetic-thermal solver with a super-lattice Kinetic Monte Carlo atomistic model for melting.Benchmarks against phase-field models and experimental data validate the approach.LA of a Si(001)surface is studied varying laser fluence and pulse shape,assuming both homogeneous and inhomogeneous nucleation,revealing how liquid Si nuclei generate,deform and coalesce during irradiation.The proposed methodology is applicable to any system where the atom kinetics is determined by a strongly space-and time-dependent field,such as temperature or strain.

关键词： kinetics shape melting

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Softening and melting behaviors of ferrous burden in hydrogen-rich blast furnace cohesive zone

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Journal of Iron and Steel Research(International) 2023年第12期30卷 2366-2377页

作者： Bin-bin Lyu Guang Wang Fan Yang Hai-bin Zuo Qing-guo Xue Jing-song Wang State Key Laboratory of Advanced Metallurgy University of Science and Technology BeijingBeijing100083China

The changes in the softening and melting behaviors of ferrous burden in the cohesive zone and the characteristics of the slag–iron–coke interface in a blast furnace were investigated by simulating an actual blast furnace under hydrogen-rich conditions.According to the variation in the transient shrinkage of the burden under different atmospheres,the shrinkage start temperature of the sinter was higher than that of the pellets.The negative shrinkage rate of the pellets was greater than that of the sinter.Additionally,the softening start temperature in the blast furnace decreased under hydrogen-rich conditions,giving the blast furnace a broader range of softening zones.The softening start temperatures of the pellets and sinter decreased from 1102 to 949℃ and 1152 to 1080℃,respectively.The hydrogen-rich traditional blast furnace conditions narrowed the melting zone temperature range and shifted it toward the high-temperature zone,significantly improving the burden layer permeability.However,under the hydrogen-rich oxygen blast furnace conditions,there were a decrease in the melting start temperature,a shift of the melting zone location to the low-temperature zone,and an increase in the burden layer permeability and pressure difference.A comparison of the slag–iron–coke interface characteristics under different atmospheric conditions showed that the carbon content in metallic iron decreased under hydrogen-rich traditional blast furnace conditions compared with traditional blast furnace conditions.Contrastingly,under hydrogen-rich oxygen blast furnace conditions,the carbon content in metallic iron increased compared with oxygen blast furnace conditions.These findings provide guidance for the development of low-carbon ironmaking processes in blast furnaces.

关键词： Ferrous burden-Hydrogen Softening melting Cohesive zone Slag-iron-coke interface

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Thermal Analysis of melting Occurring Inside a Finned Rectangular Enclosure Equipped with Discrete Pulsed Protruding Heat Sources

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Fluid Dynamics & Materials Processing 2022年第5期18卷 1539-1549页

作者： Brahim Amahan Hamid El Qarnia Ali El Afif Faculty of Sciences Department of PhysicsLaboratory of Innovation in Sciences Technology and ModelingChouaib Doukkali UniversityEl JadidaMorocco Faculty of Sciences Semlalia Fluid Mechanics and Energetic LaboratoryDepartment of PhysicsCadi Ayyad UniversityMarrakeshMorocco

This paper numerically investigates the effect of the location of a horizontal fin on the melting of a phase change material(PCM)inside a rectangular enclosure heated by multiple discrete pulsed protruding heat sources.The fin and the phase change material filling the enclosure store the thermal energy extracted from the heat sources,in sensible and latent forms.The heat sources are assumed to simulate electronic components undergoing a superheating technical issue.By extracting heat from the electronics,the PCM plays the role of a heat sink.To analyze the thermal behavior and predict the cooling performance of the proposed cooling system,we derive a nonlinear mathematical model based on mass,momentum and energy conservation laws.Several numerical investigations are conducted to quantify the influence of the fin position on the thermal behavior and the cooling performance of the heat sink.Predictions include the transient maximum temperature occurring inside the heat sources and the liquid volume.A comparison between our numerical results and experimental data selected from the literature shows a good agreement.The main conclusion is that the presence of the fin leads to a slight increase in the melting time.

关键词： Phase change material melting heat transfer pulsed heating electronics cooling heat storage fin

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melting heat transfer in Cu-water and Ag-water nanofluids flow with homogeneous-heterogeneous reactions

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Applied Mathematics and Mechanics(English Edition) 2019年第4期40卷 465-480页

作者： M.IMTIAZ F.SHAHID T.HAYAT A.ALSAEDI Department of Mathematics University of Wah Department of Mathematics Quaid-i-Azam University Nonlinear Analysis and Applied Mathematics (NAAM) Research Group Department of Mathematics King Abdulaziz University

This article addresses melting heat transfer in magnetohydrodynamics(MHD)nanofluid flows by a rotating disk. The analysis is performed in Cu-water and Ag-water nanofluids. Thermal radiation, viscous dissipation, and chemical reactions impacts are added in the nanofluid model. Appropriate transformations lead to the nondimensionalized boundary layer equations. Series solutions for the resulting equations are computed.The role of pertinent parameters on the velocity, temperature, and concentration is analyzed in the outputs. It is revealed that the larger melting parameter enhances the velocity profile while the temperature profile decreases. The surface drag force and heat transfer rate are computed under the influence of pertinent parameters. Furthermore, the homogeneous reaction parameter serves to decrease the surface concentration.

关键词： magnetohydrodynamics(MHD) nanofluid stretchable rotating disk thermal radiation melting heat transfer homogeneous-heterogeneous reaction

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A Cost-effective High-resolution melting Approach using the EvaGreen Dye for DNA Polymorphism Detection and Genotyping in Plants

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Journal of Integrative Plant Biology 2010年第12期52卷 1036-1042页

作者： Yi-Dan Li Zhi-Zhan Chu Xiang-Guo Liu Hai-Chun Jing Yao-Guang Liu Dong-Yun Hao Biotechnology Research Centre Jilin Academy of Agricultural Sciences Changchun 130033 China Institute of Botany the Chinese Academy of Sciences Beijing 100093 China College of Life Sciences South China Agricultural University Guangzhou 510642 China

High-resolution melting （HRM） analysis relies on the use of fluorescent dyes, such as LCGreen, ResoLight, and SYTO9, which bind in a saturated manner to the double-stranded DNAs. These dyes are expensive in use and may not be affordable when dealing with a large quantity of samples. EvaGreen is a much cheaper DNA helix intercalating dye and has been used in quantitative real-time polymerase chain reaction （PCR） and post-PCR DNA melt curve analysis. Here we report on the development of an EvaGreen-based HRM analysis and its performance, in comparison with the popular LCGreen-based HRM analysis, in detection of DNA polymorphism in plants. We found that various polymorphisms ranged from single nucleotide polymorphisms （SNPs） to Indels were equally detected by using EvaGreen- or LCGreen-based HRM. EvaGreen dye was sensitive enough in discovery of SNPs in fivefold pooled samples. Using this economical dye we successfully identified multiple novel mutant alleles of Gln1-3 gene, which produces a cytosolic glutamine synthetase isoenzyme （GS1）, in a maize ethyl methanesulfonate （EMS）-mutagenized library, and genotyped rice mapping populations with SNP markers. The current results suggest that EvaGreen is a promising dye for HRM analysis for its ease to use and cost effectiveness.

关键词： Dyes melting DNA Genes Polymorphism PCR Uses

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melting of carbonate wall rocks and formation of the heterogeneous aureole of the Panzhihua intrusion,China

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Geoscience Frontiers 2013年第5期4卷 535-546页

作者： Clement Ganino Nicholas T.Arndt Catherine Chauvel Alexandre Jean Charlotte Athurion Geoazur Universite de Nice-Sophia AntipolisCNRS/IRD250 rue Albert Einstein06560 ValbonneFrance ISTerre Grenoble UniversitesCNRS/IRDBP 5338041 GrenobleCedex 9France

The Panzhihua gabbroic intrusion,part of the plumbing system of the Emeishan large igneous province, intruded late-Proterozoic dolomites and marls about～263 Ma ago.The dolomites in the contact aureole were converted to brucite marbles and a diverse suite of forsterite,diopside and garnet skarns.The variation in mineralogy is explained in part by differences in the composition of the protolith,particularly the proportion of silica minerals and clay,and in part by transfer of elements from intruding magmas.The trace element compositions of most marbles and skarns are very similar to those of unmetamorphosed dolomites and marls,but some contain high Si,Ti,and Fe contents that are interpreted to have come from a magmatic source.Three brucite marbles sampled～10 m from the contact of the intrusion and named ＂enriched brucite marble＂ have trace element compositions very different from their dolomitic protolith：their rare earth elements are strongly enriched whereas levels of Nb-Ta,Zr-Hf and Ti are very low.These characteristics resemble those of carbonate liquid in equilibrium with silicate liquid or more probably with silicate minerals in the case of Panzhihua,a similarity we take to indicate that the sample underwent partial melting.Samples taken up to 300 m from the contact contain brucite indicating that high temperatures persisted well into the country rocks.However,other samples collected only tens of metres from the contact are only slightly recrystallized indicating that conditions in the aureole were highly variable.We suggest that temperatures within the aureole were controlled by conduction of heat from the main intrusion and by supply of additional heat from abundant small dykes within the aureole.Circulation of fluids derived from deeper levels in the aureole flushed the carbon dioxide from the dolomite,lowering temperature needed to partially melt carbonate to the temperatures attained near the intrusion.Irregular but extensive heating destabilized the carbonates of the aureole and decarbonation reactions

关键词： Panzhihua melting Carbonates Contact aureole Thermal metamorphism Petrology

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melting AND CRYSTALLIZATION BEHAVIOR OFAN AROMATIC POLY (AZOMETHINE ETHER) WITH NON-LINEARLY SHAPED MOLECULAR CONFORMATIONS

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Chinese Journal of Polymer Science 1995年第2期13卷 97-106页

作者：侯建安徐懋李小放张其震 Polymer Physics Laboratory Institute of Chemistry Academia Sinica Beijing 100080 Department of Applied Chemistry Shandong UniversityJinan 250100

The melting and crystallization behavior have been investigated for an aromatic poly (azomethine ether)with non-linearly shaped molecular conformations. This polymer was found to undergo multiple melting processes and its phase transition behavior was influenced sensitively by the thermal history of sample. A significant difference between the polymer chain aggregation abilities of samples cooled from the different states was observed. The possible molecular morphology and aggregation models for describing the structures of this polymer were proposed and discussed. The crystallization behavior of the samples cooled from the partially isotropic state and the influence of cooling rate on it have also been examined with DSC.

关键词： AROMATIC POLY (AZOMETHINE ETHER) NONLINEARLY SHAPED CONFORMATION melting CRYSTALLIZATION AGGREGATION

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melting Reconstruction Features and Solidification Mechanism of Heavy Metal-containing Slag

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Journal of Wuhan University of Technology(Materials Science) 2014年第2期29卷 346-350页

作者：罗忠涛 XIAO Yuling YANG Jiujun LI Xiangguo WANG Xiao School of Materials Science and Engineering Zhengzhou University School of Materials Science and Engineering Tianjin Chengjian University Laboratory of Silicate Materials for Architectures Wuhan University of Technology

The relationships between microstructure and melting temperature of slag containing different heavy metals （Zn, Cu, Pb and Cr） were studied. Furthermore, the corresponding solidification mechanism and rule of heavy metals were analyzed by microscopic tests during melting and reconstructing process. Based on preliminary results, three conclusions were derived. Firstly, pure slag would begin to melt when the temperature reached 1 180℃; however, Zn did not play any fluxing action. Secondly, upon adding Cu and Pb, the initial melting temperature of slag decreased by 5-8℃ and their fluxing effect was observed. Thirdly, the initial melting temperature and the reaction time for slag decreased by 22℃ and 6 s respectively after adding Cr; the fluxing action was significant under Cr. The results of X-ray diffraction （XRD） and Fourier transform infrared spectroscope （FTIR） analyses showed that the above heavy metals had little influence on the reconstruction of slag. Toxicity characteristic leaching procedure （TCLP） leaching tests showed a good solidification effect of the heavy metals with melting slag, fixation rate of Zn, Cu, Pb and Cr was 36.3%, 24.6%, 9.2% and 93.2%, respectively. The leaching toxicity of the heavy metals met the requirements for environmental emission after solidification treatment.

关键词： water quenching slag melting heavy metals solidification TCLP

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