This article presented a facile fabrication process for polydimethylsiloxane(PDMS)composite gold nanotris⁃octahedra(Au NTOH)for a flexible SERS sensor with high sensitivity.Specifically,Au NTOH with excellent SERS beh...This article presented a facile fabrication process for polydimethylsiloxane(PDMS)composite gold nanotris⁃octahedra(Au NTOH)for a flexible SERS sensor with high sensitivity.Specifically,Au NTOH with excellent SERS behaviors was synthesized using a seed-mediated growth method and the dimensions of the Au NTOH was easily tuned.In addition,the influence of size on the SERS performance of their monolayers was systematically investigated,and the Au NTOH with the size of 61 nm possessed the best SERS performance.Importantly,a hydrophilic-substrateassisted interfacial self-assembled monolayer transfer technique was proposed to transfer Au NTOH onto PDMS films,resulting in forming flexible and transparent Au NTOH@PDMS substrates.Furthermore,the excellent signal homoge⁃neity of this substrate was demonstrated and the sensitivity was verified by a measurement of crystal violet(CV)as low as 1×10^(-8) mol/L.As a result,this SERS sensor is progressing for applying in the identification of trace contaminants in broad fields.展开更多
Organic semiconductor materials have shown unique advantages in the development of optoelectronic devices due to their ease of preparation,low cost,lightweight,and flexibility.In this work,we explored the application ...Organic semiconductor materials have shown unique advantages in the development of optoelectronic devices due to their ease of preparation,low cost,lightweight,and flexibility.In this work,we explored the application of the organic semiconductor Y6-1O single crystal in photodetection devices.Firstly,Y6-1O single crystal material was prepared on a silicon substrate using solution droplet casting method.The optical properties of Y6-1O material were characterized by polarized optical microscopy,fluorescence spectroscopy,etc.,confirming its highly single crystalline performance and emission properties in the near-infrared region.Phototransistors based on Y6-1O materials with different thicknesses were then fabricated and tested.It was found that the devices exhibited good visible to near-infrared photoresponse,with the maximum photoresponse in the near-infrared region at 785 nm.The photocurrent on/off ratio reaches 10^(2),and photoresponsivity reaches 16 mA/W.It was also found that the spectral response of the device could be regulated by gate voltage as well as the material thickness,providing important conditions for optimizing the performance of near-infrared photodetectors.This study not only demonstrates the excellent performance of organic phototransistors based on Y6-1O single crystal material in near-infrared detection but also provides new ideas and directions for the future development of infrared detectors.展开更多
Two novel lanthanide complexes,[Sm_(2)(BA)_(6)(4-OH-terpy)_(2)]·2H_(2)O·2EtOH(1)and[Pr_(2)(BA)_(6)(4-OH-terpy)_(2)(H_(2)O)_(2)]·HBA·H_(2)O(2),where HBA=benzoic acid,4-OH-terpy=4-hydroxy-2,2'∶6...Two novel lanthanide complexes,[Sm_(2)(BA)_(6)(4-OH-terpy)_(2)]·2H_(2)O·2EtOH(1)and[Pr_(2)(BA)_(6)(4-OH-terpy)_(2)(H_(2)O)_(2)]·HBA·H_(2)O(2),where HBA=benzoic acid,4-OH-terpy=4-hydroxy-2,2'∶6',2″-terpyridine,were successfully synthesized using ultrasonic dissolution and the conventional solution method with two mixed ligands HBA and 4-OH-terpy.During the synthesis,4-OH-terpy was involved in the reaction as a neutral ligand,while HBA,in its deprotonated form(BA-),coordinated with the lanthanide ions as an acidic ligand.The crystal structures of these two complexes were precisely determined by single-crystal X-ray diffraction.Elemental analysis,infrared and Raman spectroscopy,and powder X-ray diffraction techniques were also employed to further explore the physicochemical properties of the two complexes.The single-crystal X-ray diffraction data indicate that,despite their structural differences,both complexes belong to the triclinic crystal system P1 space group.The central lanthanide ions have the same coordination number but exhibit different coordination environments.To comprehensively evaluate the thermal stability of these two complexes,comprehensive tests including thermogravimetric analysis,differential thermogravimetric analysis,differential scanning calorimetry,Fourier transform infrared spectroscopy,and mass spectrometry were conducted.Meanwhile,an in-depth investigation was conducted into the 3D infrared stacked images and mass spectra of the gases emitted from the complexes.In addition,studies of the fluorescence properties of complex1 showed that it exhibited fluorescence emission matching the Sm^(3+)characteristic transition.展开更多
Lead magnesium niobate-lead titanate(PMN-PT)piezoelectric single crystals are widely utilized due to their outstanding performance,with varying compositions significantly impacting their properties.While application o...Lead magnesium niobate-lead titanate(PMN-PT)piezoelectric single crystals are widely utilized due to their outstanding performance,with varying compositions significantly impacting their properties.While application of PMN-PT in high-power settings is rapidly evolving,material parameters are typically tested under low signal conditions(1 V),and effects of different PT(PbTiO_(3))contents on the performance of PMN-PT single crystals under high-power conditions remain unclear.This study developed a comprehensive high-power testing platform using the constant voltage method to evaluate performance of PMN-PT single crystals with different PT contents under high-power voltage stimulation.Using crystals sized at 10 mm×3 mm×0.5 mm as an example,this research explored changes in material parameters.The results exhibit that while trend of the parameter changes under high-power excitation was consistent across different PT contents,degree of the change varied significantly.For instance,a PMN-PT single crystal with 26%(in mol)PT content exhibited a 25%increase in the piezoelectric coefficient d_(31),a 13%increase in the elastic compliance coefficient s_(11)^(E),a 17%increase in the electromechanical coupling coefficient k_(31),and a 73%decrease in the mechanical quality factor Q_(m) when the power reached 7.90 W.As the PT content increased,the PMN-PT materials became more susceptible to temperature influences,significantly reducing the power tolerance and more readily reaching the depolarization temperatures.This led to loss of piezoelectric performance.Based on these findings,a clearer understanding of impact of PT content on performance of PMN-PT single crystals under high-power applications has been established,providing reliable data to support design of sensors or transducers using PMN-PT as the sensitive element.展开更多
A trinuclear copper complex [Cu_(3)(L2)_(2)(SO_(4))_(2)(H_(2)O)_(7)]·8H_(2)O(1)(HL2=1-hydroxy-3-(pyrazin-2-yl)-N-(pyrazin-2-ylmethyl)imidazo[1,5-a]pyrazine-8-carboxamide) with a multi-substituted imidazo[1,5-a]py...A trinuclear copper complex [Cu_(3)(L2)_(2)(SO_(4))_(2)(H_(2)O)_(7)]·8H_(2)O(1)(HL2=1-hydroxy-3-(pyrazin-2-yl)-N-(pyrazin-2-ylmethyl)imidazo[1,5-a]pyrazine-8-carboxamide) with a multi-substituted imidazo[1,5-a]pyrazine scaffold was serendipitously prepared from the reaction of the pro-ligand of H_(2)L1(N,N'-bis(pyrazin-2-ylmethyl)pyrazine-2,3-dicarboxamide) with CuSO_(4)·5H_(2O) in aqueous solution at room temperature.Complex 1 was characterized by IR,single-crystal X-ray analysis,and magnetic susceptibility measurements.Single-crystal X-ray analysis reveals that the complex consists of three Cu(Ⅱ) ions,two in situ transformed L2~-ligands,two coordinated sulfates,seven coordinated water molecules,and eight uncoordinated water molecules.Magnetic susceptibility measurement indicates that there are obvious ferromagnetic coupling interactions between the adjacent Cu(Ⅱ) ions in 1.CCDC:1852713.展开更多
The reaction of Mg^(2+)and 5-{1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl}terephthalic acid(H_(2)L)leads to two metal-organic frameworks,[Mg(L)(DMF)_(2)(H_(2)O)_(2)]_(2)·5DMF·2H_(2)O(1)with a 1D structure and...The reaction of Mg^(2+)and 5-{1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl}terephthalic acid(H_(2)L)leads to two metal-organic frameworks,[Mg(L)(DMF)_(2)(H_(2)O)_(2)]_(2)·5DMF·2H_(2)O(1)with a 1D structure and[Mg_(2)(L)_(2)(DMSO)_(3)(H_(2)O)](2)with a 2D(4,4)-net structure.Interestingly,the two compounds exhibit distinct luminescent responses to external mechanical stimuli.1 exhibited exceptional resistance mechanical chromic luminescence(RMCL),which can be attributed to the predominant hydrogen bonds and the presence of high-boiling-point solvent molecules within its structure.2 had a reversible MCL property,which can be attributed to the dominantπ-πweak interactions,coupled with the reversible destruction/restoration of its crystallinity under grinding/fumigation.CCDC:2410963,1;2410964,2.展开更多
In the printing industry,the common method of coloring relies on inks,which contains amounts of chemical agents,causing environment pollution.However,structural color achieves coloration through the refraction and dif...In the printing industry,the common method of coloring relies on inks,which contains amounts of chemical agents,causing environment pollution.However,structural color achieves coloration through the refraction and diffraction of light by periodic structure,offering eco-friendly and fade-resistant advantages,as well as colorful.In this study,screen printing was used to create patterned mask on paper substrates.Then,coated SiO_(2)microspheres on the mask to create structural color patterns with angle-dependent color characteristics.The patterns showed color changes from rose-red to orange to green by changing the viewing angle.By changing the color grayscale,the absorption of stray light by the substrate was enhanced,thereby the brightness and saturation of the structural color improved too.This method is simple,cost-effective,and environmentally friendly,and it has highly promising for the application in printing and anti-counterfeiting.展开更多
Two-dimensional energetic materials(2DEMs),characterized by their exceptional interlayer sliding properties,are recognized as exemplar of low-sensitivity energetic materials.However,the diversity of available 2DEMs is...Two-dimensional energetic materials(2DEMs),characterized by their exceptional interlayer sliding properties,are recognized as exemplar of low-sensitivity energetic materials.However,the diversity of available 2DEMs is severely constrained by the absence of efficient methods for rapidly predicting crystal packing modes from molecular structures,impeding the high-throughput rational design of such materials.In this study,we employed quantified indicators,such as hydrogen bond dimension and maximum planar separation,to quickly screen 172DEM and 16 non-2DEM crystal structures from a crystal database.They were subsequently compared and analyzed,focusing on hydrogen bond donor-acceptor combinations,skeleton features,and intermolecular interactions.Our findings suggest that theπ-πpacking interaction energy is a key determinant in the formation of layered packing modes by planar energetic molecules,with its magnitude primarily influenced by the strongest dimericπ-πinteraction(π-π2max).Consequently,we have delineated a critical threshold forπ-π2max to discern layered packing modes and formulated a theoretical model for predictingπ-π2max,grounded in molecular electrostatic potential and dipole moment analysis.The predictive efficacy of this model was substantiated through external validation on a test set comprising 31 planar energetic molecular crystals,achieving an accuracy of 84%and a recall of 75%.Furthermore,the proposed model shows superior classification predictive performance compared to typical machine learning methods,such as random forest,on the external validation samples.This contribution introduces a novel methodology for the identification of crystal packing modes in 2DEMs,potentially accelerating the design and synthesis of high-energy,low-sensitivity 2DEMs.展开更多
The goethite residue generated from zinc hydrometallurgy is classified as hazardous solid waste,produced in large quantities,and results in significant zinc loss.The study was conducted on removing iron from FeSO_(4)-...The goethite residue generated from zinc hydrometallurgy is classified as hazardous solid waste,produced in large quantities,and results in significant zinc loss.The study was conducted on removing iron from FeSO_(4)-ZnSO_(4) solution,employing seed-induced nucleation methods.Analysis of the iron removal rate,residue structure,morphology,and elemental composition involved ICP,XRD,FT-IR,and SEM.The existing state of zinc was investigated by combining step-by-step dissolution using hydrochloric acid.Concurrently,iron removal tests were extended to industrial solutions to assess the influence of seeds and solution pH on zinc loss and residue yield.The results revealed that seed addition increased the iron removal rate by 3%,elevated the residual iron content by 6.39%,and mitigated zinc loss by 29.55%in the simulated solution.Seed-induced nucleation prevented excessive nuclei formation,fostering crystal stable growth and high crystallinity.In addition,the zinc content of surface adsorption and crystal internal embedding in the residue was determined,and the zinc distribution on the surface was dense.In contrast,the total amount of zinc within the crystal was higher.The test results in the industrial solution demonstrated that the introduction of seeds expanded the pH range for goethite formation and growth,and the zinc loss per ton of iron removed was reduced by 50.91 kg(34.12%)and the iron residue reduced by 0.17 t(8.72%).展开更多
The shock-induced reaction mechanism and characteristics of Ni/Al system,considering an Al nanoparticle-embedded Ni single crystal,are investigated through molecular dynamics simulation.For the shock melting of Al nan...The shock-induced reaction mechanism and characteristics of Ni/Al system,considering an Al nanoparticle-embedded Ni single crystal,are investigated through molecular dynamics simulation.For the shock melting of Al nanoparticle,interfacial crystallization and dissolution are the main characteristics.The reaction degree of Al particle first increases linearly and then logarithmically with time driven by rapid mechanical mixing and following dissolution.The reaction rate increases with the decrease of particle diameter,however,the reaction is seriously hindered by interfacial crystallization when the diameter is lower than 9 nm in our simulations.Meanwhile,we found a negative exponential growth in the fraction of crystallized Al atoms,and the crystallinity of B2-NiAl(up to 20%)is positively correlated with the specific surface area of Al particle.This can be attributed to the formation mechanism of B2-NiAl by structural evolution of finite mixing layer near the collapsed interface.For shock melting of both Al particle and Ni matrix,the liquid-liquid phase inter-diffusion is the main reaction mechanism that can be enhanced by the formation of internal jet.In addition,the enhanced diffusion is manifested in the logarithmic growth law of mean square displacement,which results in an almost constant reaction rate similar to the mechanical mixing process.展开更多
Constructing tandem solar cells(TSCs)is a strategy to enhance the power conversion efficiency(PCE)of single-junction photovoltaic technologies.Herein,efficient four-terminal(4 T)perovskite-organic TSCs are developed v...Constructing tandem solar cells(TSCs)is a strategy to enhance the power conversion efficiency(PCE)of single-junction photovoltaic technologies.Herein,efficient four-terminal(4 T)perovskite-organic TSCs are developed via precise control over the crystallization with co-anti-solvents in wide-bandgap perovskite(FA_(0.8) Cs_(0.2) Pb(I_(0.6) Br_(0.4))_(3),energy gap:1.77 eV)film.High-quality perovskite films can be achieved by employing a sophisticated co-anti-solvent technique,which effectively enhances the perovskite crystallinity with large grain size and suppresses the nonradiative recombination with pinhole-free surfaces.The results demonstrate that co-anti-solvents with a low boiling point polarity and nonpolar solvent contribute to superior performance of devices.The wide bandgap semi-transparent perovskite solar cell(ST-PSC)fabricated using co-anti-solvent exhibited a remarkable efficiency of 14.52%,and we successfully obtained an efficiency of 22.5%for 4 T perovskite-organic TSC.These findings inspire bright futures that TSCs could facilitate the development of more effective and sustainable solar energy solutions.展开更多
基金The National Natural Science Foundation of China(12274055)the Fundamental Research Funds for the Central Universities(04442024072)the Training Program of Innovation and Entrepreneurship for Undergraduates in Dalian Minzu University(202312026063)。
文摘This article presented a facile fabrication process for polydimethylsiloxane(PDMS)composite gold nanotris⁃octahedra(Au NTOH)for a flexible SERS sensor with high sensitivity.Specifically,Au NTOH with excellent SERS behaviors was synthesized using a seed-mediated growth method and the dimensions of the Au NTOH was easily tuned.In addition,the influence of size on the SERS performance of their monolayers was systematically investigated,and the Au NTOH with the size of 61 nm possessed the best SERS performance.Importantly,a hydrophilic-substrateassisted interfacial self-assembled monolayer transfer technique was proposed to transfer Au NTOH onto PDMS films,resulting in forming flexible and transparent Au NTOH@PDMS substrates.Furthermore,the excellent signal homoge⁃neity of this substrate was demonstrated and the sensitivity was verified by a measurement of crystal violet(CV)as low as 1×10^(-8) mol/L.As a result,this SERS sensor is progressing for applying in the identification of trace contaminants in broad fields.
基金Supported by the National Key Research and Development Program of China(2021YFB2012601)National Natural Science Foundation of China(12204109)+1 种基金Science and Technology Innovation Plan of Shanghai Science and Technology Commission(21JC1400200)Higher Education Indus⁃try Support Program of Gansu Province(2022CYZC-06)。
文摘Organic semiconductor materials have shown unique advantages in the development of optoelectronic devices due to their ease of preparation,low cost,lightweight,and flexibility.In this work,we explored the application of the organic semiconductor Y6-1O single crystal in photodetection devices.Firstly,Y6-1O single crystal material was prepared on a silicon substrate using solution droplet casting method.The optical properties of Y6-1O material were characterized by polarized optical microscopy,fluorescence spectroscopy,etc.,confirming its highly single crystalline performance and emission properties in the near-infrared region.Phototransistors based on Y6-1O materials with different thicknesses were then fabricated and tested.It was found that the devices exhibited good visible to near-infrared photoresponse,with the maximum photoresponse in the near-infrared region at 785 nm.The photocurrent on/off ratio reaches 10^(2),and photoresponsivity reaches 16 mA/W.It was also found that the spectral response of the device could be regulated by gate voltage as well as the material thickness,providing important conditions for optimizing the performance of near-infrared photodetectors.This study not only demonstrates the excellent performance of organic phototransistors based on Y6-1O single crystal material in near-infrared detection but also provides new ideas and directions for the future development of infrared detectors.
文摘Two novel lanthanide complexes,[Sm_(2)(BA)_(6)(4-OH-terpy)_(2)]·2H_(2)O·2EtOH(1)and[Pr_(2)(BA)_(6)(4-OH-terpy)_(2)(H_(2)O)_(2)]·HBA·H_(2)O(2),where HBA=benzoic acid,4-OH-terpy=4-hydroxy-2,2'∶6',2″-terpyridine,were successfully synthesized using ultrasonic dissolution and the conventional solution method with two mixed ligands HBA and 4-OH-terpy.During the synthesis,4-OH-terpy was involved in the reaction as a neutral ligand,while HBA,in its deprotonated form(BA-),coordinated with the lanthanide ions as an acidic ligand.The crystal structures of these two complexes were precisely determined by single-crystal X-ray diffraction.Elemental analysis,infrared and Raman spectroscopy,and powder X-ray diffraction techniques were also employed to further explore the physicochemical properties of the two complexes.The single-crystal X-ray diffraction data indicate that,despite their structural differences,both complexes belong to the triclinic crystal system P1 space group.The central lanthanide ions have the same coordination number but exhibit different coordination environments.To comprehensively evaluate the thermal stability of these two complexes,comprehensive tests including thermogravimetric analysis,differential thermogravimetric analysis,differential scanning calorimetry,Fourier transform infrared spectroscopy,and mass spectrometry were conducted.Meanwhile,an in-depth investigation was conducted into the 3D infrared stacked images and mass spectra of the gases emitted from the complexes.In addition,studies of the fluorescence properties of complex1 showed that it exhibited fluorescence emission matching the Sm^(3+)characteristic transition.
基金Research and Development Project on Voltage Sensors by China Southern Power Grid Digital Research Institute(210000KK52220017)。
文摘Lead magnesium niobate-lead titanate(PMN-PT)piezoelectric single crystals are widely utilized due to their outstanding performance,with varying compositions significantly impacting their properties.While application of PMN-PT in high-power settings is rapidly evolving,material parameters are typically tested under low signal conditions(1 V),and effects of different PT(PbTiO_(3))contents on the performance of PMN-PT single crystals under high-power conditions remain unclear.This study developed a comprehensive high-power testing platform using the constant voltage method to evaluate performance of PMN-PT single crystals with different PT contents under high-power voltage stimulation.Using crystals sized at 10 mm×3 mm×0.5 mm as an example,this research explored changes in material parameters.The results exhibit that while trend of the parameter changes under high-power excitation was consistent across different PT contents,degree of the change varied significantly.For instance,a PMN-PT single crystal with 26%(in mol)PT content exhibited a 25%increase in the piezoelectric coefficient d_(31),a 13%increase in the elastic compliance coefficient s_(11)^(E),a 17%increase in the electromechanical coupling coefficient k_(31),and a 73%decrease in the mechanical quality factor Q_(m) when the power reached 7.90 W.As the PT content increased,the PMN-PT materials became more susceptible to temperature influences,significantly reducing the power tolerance and more readily reaching the depolarization temperatures.This led to loss of piezoelectric performance.Based on these findings,a clearer understanding of impact of PT content on performance of PMN-PT single crystals under high-power applications has been established,providing reliable data to support design of sensors or transducers using PMN-PT as the sensitive element.
文摘A trinuclear copper complex [Cu_(3)(L2)_(2)(SO_(4))_(2)(H_(2)O)_(7)]·8H_(2)O(1)(HL2=1-hydroxy-3-(pyrazin-2-yl)-N-(pyrazin-2-ylmethyl)imidazo[1,5-a]pyrazine-8-carboxamide) with a multi-substituted imidazo[1,5-a]pyrazine scaffold was serendipitously prepared from the reaction of the pro-ligand of H_(2)L1(N,N'-bis(pyrazin-2-ylmethyl)pyrazine-2,3-dicarboxamide) with CuSO_(4)·5H_(2O) in aqueous solution at room temperature.Complex 1 was characterized by IR,single-crystal X-ray analysis,and magnetic susceptibility measurements.Single-crystal X-ray analysis reveals that the complex consists of three Cu(Ⅱ) ions,two in situ transformed L2~-ligands,two coordinated sulfates,seven coordinated water molecules,and eight uncoordinated water molecules.Magnetic susceptibility measurement indicates that there are obvious ferromagnetic coupling interactions between the adjacent Cu(Ⅱ) ions in 1.CCDC:1852713.
文摘The reaction of Mg^(2+)and 5-{1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl}terephthalic acid(H_(2)L)leads to two metal-organic frameworks,[Mg(L)(DMF)_(2)(H_(2)O)_(2)]_(2)·5DMF·2H_(2)O(1)with a 1D structure and[Mg_(2)(L)_(2)(DMSO)_(3)(H_(2)O)](2)with a 2D(4,4)-net structure.Interestingly,the two compounds exhibit distinct luminescent responses to external mechanical stimuli.1 exhibited exceptional resistance mechanical chromic luminescence(RMCL),which can be attributed to the predominant hydrogen bonds and the presence of high-boiling-point solvent molecules within its structure.2 had a reversible MCL property,which can be attributed to the dominantπ-πweak interactions,coupled with the reversible destruction/restoration of its crystallinity under grinding/fumigation.CCDC:2410963,1;2410964,2.
文摘In the printing industry,the common method of coloring relies on inks,which contains amounts of chemical agents,causing environment pollution.However,structural color achieves coloration through the refraction and diffraction of light by periodic structure,offering eco-friendly and fade-resistant advantages,as well as colorful.In this study,screen printing was used to create patterned mask on paper substrates.Then,coated SiO_(2)microspheres on the mask to create structural color patterns with angle-dependent color characteristics.The patterns showed color changes from rose-red to orange to green by changing the viewing angle.By changing the color grayscale,the absorption of stray light by the substrate was enhanced,thereby the brightness and saturation of the structural color improved too.This method is simple,cost-effective,and environmentally friendly,and it has highly promising for the application in printing and anti-counterfeiting.
基金support from National Natural Science Foundation of China(Grant Nos.22275145,22305189and 21875184)Natural Science Foundation of Shaanxi Province(Grant Nos.2022JC-10 and 2024JC-YBQN-0112).
文摘Two-dimensional energetic materials(2DEMs),characterized by their exceptional interlayer sliding properties,are recognized as exemplar of low-sensitivity energetic materials.However,the diversity of available 2DEMs is severely constrained by the absence of efficient methods for rapidly predicting crystal packing modes from molecular structures,impeding the high-throughput rational design of such materials.In this study,we employed quantified indicators,such as hydrogen bond dimension and maximum planar separation,to quickly screen 172DEM and 16 non-2DEM crystal structures from a crystal database.They were subsequently compared and analyzed,focusing on hydrogen bond donor-acceptor combinations,skeleton features,and intermolecular interactions.Our findings suggest that theπ-πpacking interaction energy is a key determinant in the formation of layered packing modes by planar energetic molecules,with its magnitude primarily influenced by the strongest dimericπ-πinteraction(π-π2max).Consequently,we have delineated a critical threshold forπ-π2max to discern layered packing modes and formulated a theoretical model for predictingπ-π2max,grounded in molecular electrostatic potential and dipole moment analysis.The predictive efficacy of this model was substantiated through external validation on a test set comprising 31 planar energetic molecular crystals,achieving an accuracy of 84%and a recall of 75%.Furthermore,the proposed model shows superior classification predictive performance compared to typical machine learning methods,such as random forest,on the external validation samples.This contribution introduces a novel methodology for the identification of crystal packing modes in 2DEMs,potentially accelerating the design and synthesis of high-energy,low-sensitivity 2DEMs.
基金Project(2018YFC1900403) supported by the National Key Research and Development Program of ChinaProject(CX20210197) supported by the Postgraduate Scientific Research Innovation Project of Hunan Province,China+1 种基金Project(202206370103) supported by the China Scholarship CouncilProject(2021zzts0115) supported by the Fundamental Research Funds for the Central Universities,China。
文摘The goethite residue generated from zinc hydrometallurgy is classified as hazardous solid waste,produced in large quantities,and results in significant zinc loss.The study was conducted on removing iron from FeSO_(4)-ZnSO_(4) solution,employing seed-induced nucleation methods.Analysis of the iron removal rate,residue structure,morphology,and elemental composition involved ICP,XRD,FT-IR,and SEM.The existing state of zinc was investigated by combining step-by-step dissolution using hydrochloric acid.Concurrently,iron removal tests were extended to industrial solutions to assess the influence of seeds and solution pH on zinc loss and residue yield.The results revealed that seed addition increased the iron removal rate by 3%,elevated the residual iron content by 6.39%,and mitigated zinc loss by 29.55%in the simulated solution.Seed-induced nucleation prevented excessive nuclei formation,fostering crystal stable growth and high crystallinity.In addition,the zinc content of surface adsorption and crystal internal embedding in the residue was determined,and the zinc distribution on the surface was dense.In contrast,the total amount of zinc within the crystal was higher.The test results in the industrial solution demonstrated that the introduction of seeds expanded the pH range for goethite formation and growth,and the zinc loss per ton of iron removed was reduced by 50.91 kg(34.12%)and the iron residue reduced by 0.17 t(8.72%).
基金supported by the State Key Program of National Natural Science Foundation of China(Grant No.12132003)State Key Laboratory of Explosion Science and Technology(Grant No.QNKT20-07)。
文摘The shock-induced reaction mechanism and characteristics of Ni/Al system,considering an Al nanoparticle-embedded Ni single crystal,are investigated through molecular dynamics simulation.For the shock melting of Al nanoparticle,interfacial crystallization and dissolution are the main characteristics.The reaction degree of Al particle first increases linearly and then logarithmically with time driven by rapid mechanical mixing and following dissolution.The reaction rate increases with the decrease of particle diameter,however,the reaction is seriously hindered by interfacial crystallization when the diameter is lower than 9 nm in our simulations.Meanwhile,we found a negative exponential growth in the fraction of crystallized Al atoms,and the crystallinity of B2-NiAl(up to 20%)is positively correlated with the specific surface area of Al particle.This can be attributed to the formation mechanism of B2-NiAl by structural evolution of finite mixing layer near the collapsed interface.For shock melting of both Al particle and Ni matrix,the liquid-liquid phase inter-diffusion is the main reaction mechanism that can be enhanced by the formation of internal jet.In addition,the enhanced diffusion is manifested in the logarithmic growth law of mean square displacement,which results in an almost constant reaction rate similar to the mechanical mixing process.
基金Projects(U23A20138,52173192,52203250)supported by the National Natural Science Foundation of ChinaProject(2022YFB3803300)supported by the National Key Research and Development Program of ChinaProject supported by the State Key Laboratory of Powder Metallurgy,Central South University,China。
文摘Constructing tandem solar cells(TSCs)is a strategy to enhance the power conversion efficiency(PCE)of single-junction photovoltaic technologies.Herein,efficient four-terminal(4 T)perovskite-organic TSCs are developed via precise control over the crystallization with co-anti-solvents in wide-bandgap perovskite(FA_(0.8) Cs_(0.2) Pb(I_(0.6) Br_(0.4))_(3),energy gap:1.77 eV)film.High-quality perovskite films can be achieved by employing a sophisticated co-anti-solvent technique,which effectively enhances the perovskite crystallinity with large grain size and suppresses the nonradiative recombination with pinhole-free surfaces.The results demonstrate that co-anti-solvents with a low boiling point polarity and nonpolar solvent contribute to superior performance of devices.The wide bandgap semi-transparent perovskite solar cell(ST-PSC)fabricated using co-anti-solvent exhibited a remarkable efficiency of 14.52%,and we successfully obtained an efficiency of 22.5%for 4 T perovskite-organic TSC.These findings inspire bright futures that TSCs could facilitate the development of more effective and sustainable solar energy solutions.
