In this manuscript,we consider a non-autonomous dynamical system.Using the Carathéodory structure,we define a BS dimension on an arbitrary subset and obtain a Bowen’s equation that illustrates the relation of th...In this manuscript,we consider a non-autonomous dynamical system.Using the Carathéodory structure,we define a BS dimension on an arbitrary subset and obtain a Bowen’s equation that illustrates the relation of the BS dimension to the Pesin-Pitskel topological pressure given by Nazarian[24].Moreover,we establish a variational principle and an inverse variational principle for the BS dimension of non-autonomous dynamical systems.Finally,we also get an analogue of Billingsley’s theorem for the BS dimension of non-autonomous dynamical systems.展开更多
Flexible fiber sensors,However,traditional methods face challenges in fabricating low-cost,large-scale fiber sensors.In recent years,the thermal drawing process has rapidly advanced,offering a novel approach to flexib...Flexible fiber sensors,However,traditional methods face challenges in fabricating low-cost,large-scale fiber sensors.In recent years,the thermal drawing process has rapidly advanced,offering a novel approach to flexible fiber sensors.Through the preform-tofiber manufacturing technique,a variety of fiber sensors with complex functionalities spanning from the nanoscale to kilometer scale can be automated in a short time.Examples include temperature,acoustic,mechanical,chemical,biological,optoelectronic,and multifunctional sensors,which operate on diverse sensing principles such as resistance,capacitance,piezoelectricity,triboelectricity,photoelectricity,and thermoelectricity.This review outlines the principles of the thermal drawing process and provides a detailed overview of the latest advancements in various thermally drawn fiber sensors.Finally,the future developments of thermally drawn fiber sensors are discussed.展开更多
This paper delves into the theoretical mechanisms of the electronic structure and optical properties of aluminum-based semiconductors(AlX,X=N,P,As,Sb)and indium-based semiconductors(InX,X=N,P,As,Sb)as potential materi...This paper delves into the theoretical mechanisms of the electronic structure and optical properties of aluminum-based semiconductors(AlX,X=N,P,As,Sb)and indium-based semiconductors(InX,X=N,P,As,Sb)as potential materials for optical devices.Band structure calculations reveal that,except for InSb,all other compounds are direct bandgap semiconductors,with AlN exhibiting a bandgap of 3.245 eV.The valence band maximum of these eight compounds primarily stems from the p-orbitals of Al/In and X.In contrast,the conduction band minimum is influenced by all orbitals,with a predominant contribution from the p-orbitals.The static dielectric constant increased with the expansion of the unit cell volume.Compared to AlX and InX with larger X atoms,AlN and InN showed broader absorption spectra in the near-ultraviolet region and higher photoelectric conductance.Regarding mechanical properties,AlN and InN displayed greater shear and bulk modulus than the other compounds.Moreover,among these eight crystal types,a higher modulus was associated with a lower light loss function value,indicating that AlN and InN have superior transmission efficiency and a wider spectral range in optoelectronic material applications.展开更多
The aim of this paper is to prove another variation on the Heisenberg uncertainty principle,we generalize the quantitative uncertainty relations in n different(time-frequency)domains and we will give an algorithm for ...The aim of this paper is to prove another variation on the Heisenberg uncertainty principle,we generalize the quantitative uncertainty relations in n different(time-frequency)domains and we will give an algorithm for the signal recovery related to the canonical Fourier-Bessel transform.展开更多
On 17 October 2024,the American Geophysical Union(AGU)in Washington,DC,USA,released the Ethical Framework Principles for Climate Intervention Research[1],a set of guidelines designed to help scientists,funders,policym...On 17 October 2024,the American Geophysical Union(AGU)in Washington,DC,USA,released the Ethical Framework Principles for Climate Intervention Research[1],a set of guidelines designed to help scientists,funders,policymakers,and private entities research and govern geoengineering technologies as ethically as possible.Commissioned in 2022 by the AGU Board of Directors and produced with internal funding only,the document advocates that geoengineering research projects fully consider all possible risks and benefits-environmental,sociocultural,and geopolitical-and include input from any groups such projects might impact.展开更多
Over 70 years ago,China proposed the Five Principles of Peaceful Coexistence,which were first embraced by countries such as Myanmar and gradually gained traction across Asia.The Five Principles eventually became widel...Over 70 years ago,China proposed the Five Principles of Peaceful Coexistence,which were first embraced by countries such as Myanmar and gradually gained traction across Asia.The Five Principles eventually became widely recognized norms in international relations and foundational principles of international law,contributing significantly to the post-World War II international order.Decades on,the Five Principles have not faded into history.Rather,they have demonstrated renewed relevance in today’s complex global landscape.展开更多
TiO_(2)is a well-known photocatalyst with a band gap of 3.2 eV,yet its ability to absorb light is limited to the short wavelengths of ultraviolet light.To achieve a more effective photocatalytic material,we have desig...TiO_(2)is a well-known photocatalyst with a band gap of 3.2 eV,yet its ability to absorb light is limited to the short wavelengths of ultraviolet light.To achieve a more effective photocatalytic material,we have designed two-dimensional semiconductor TiOS materials using swarm intelligence algorithms combined with first-principles calculations.Three stable low-energy structures with space groups of P2_(1)/m,P3m1 and P2_(1)/c are identified.Among these structures,the Janus P3m1 phase is a direct bandgap semiconductor,while the P2_(1)/m and P2_(1)/c phases are indirect bandgap semiconductors.Utilizing the accurate hybrid density functional HSE06 method,the band gaps of the three structures are calculated to be 2.34 eV(P2_(1)/m),2.24 eV(P3m1)and 3.22 eV(P2_(1)/c).Optical calculations reveal that TiOS materials exhibit a good light-harvesting capability in both visible and ultraviolet spectral ranges.Moreover,the photocatalytic calculations also indicate that both P2_(1)/m and P3m1 TiOS can provide a strong driving force for converting H_(2)O to H_(2)and O_(2)in an acidic environment with pH=0.The structural stabilities,mechanical properties,electronic structures and hydrogen evolution reaction activities are also discussed in detail.Our research suggests that two-dimensional TiOS materials have potential applications in both semiconductor devices and photocatalysis.展开更多
The structural,relative stability,and electronic properties of two-dimensional AsP_(2)X_(6)(X=S,Se)were predicted and studied using the particle-swarm optimization method and first principles calculations.We proposed ...The structural,relative stability,and electronic properties of two-dimensional AsP_(2)X_(6)(X=S,Se)were predicted and studied using the particle-swarm optimization method and first principles calculations.We proposed two low energy structures with P312 and P-31m phases,both of which the structures are hexagonal in shape and show non-centrosymmetry for the P312 phase and centrosymmetry for the P-31m phase.According to our results,two structural phases are found to be stable thermally and dynamically.The P312 phase of AsP_(2)X_(6)(X=S,Se)are indirect semiconductors with band gaps of 2.44 eV(AsP2S6)and 2.18 eV(AsP2Se6)at the HSE06 level,and their absorption coefficients are predicted to reach the order of 10^(5)cm^(-1)from visible light to ultraviolet region,but the main absorption is manly in the ultraviolet region.The P-31m phase of AsP_(2)X_(6)(X=S,Se)exhibits metal character with the Fermi surface mainly occupied by the p orbital of S/Se.Remarkably,estimated by first principles calculations,the P-31m AsP2S6 is found to be an intrinsic phonon-mediated superconductor with a relatively high critical superconducting temperature of about 13.4 K,and the P-31m AsP2Se6 only has a superconducting temperature of 1.4 K,which suggest that the P-31m AsP2S6 may be a good candidate for a nanoscale superconductor.展开更多
We investigated the adsorption mechanisms including physical and chemical adsorption for heavy metals(Cd,Pb,Zn,Co,Cu)on C-lignin using density functional theory(DFT)simulations.Physical adsorption,involving metal atom...We investigated the adsorption mechanisms including physical and chemical adsorption for heavy metals(Cd,Pb,Zn,Co,Cu)on C-lignin using density functional theory(DFT)simulations.Physical adsorption,involving metal atoms near carbon atoms,is found to be endothermic;meanwhile,chemical adsorption,where hydroxyl groups replace metal ions,is exothermic and spontaneous.Pb exhibits the highest physical adsorption potential,while Cu and Co demonstrate the strongest chemical adsorption due to their highly negative adsorption energies.These findings provide valuable insights into the design of eco-friendly nano lignocellulosic composite films for effective heavy metal removal from contaminated water sources.Key words:C-lignin;adsorption;We investigated the adsorption mechanisms including physical and chemical adsorption for heavy metals(Cd,Pb,Zn,Co,Cu)on C-lignin using density functional theory(DFT)simulations.Physical adsorption,involving metal atoms near carbon atoms,is found to be endothermic;meanwhile,chemical adsorption,where hydroxyl groups replace metal ions,is exothermic and spontaneous.Pb exhibits the highest physical adsorption potential,while Cu and Co demonstrate the strongest chemical adsorption due to their highly negative adsorption energies.These findings provide valuable insights into the design of eco-friendly nano lignocellulosic composite films for effective heavy metal removal from contaminated water sources.展开更多
Gold-platinum(Au-Pt)alloy has aroused considerable attention due to its ultra-low magnetic susceptibility(MS)in testing mass(TM)on spacecraft.However,the effect of Au content on the properties of the alloy has not yet...Gold-platinum(Au-Pt)alloy has aroused considerable attention due to its ultra-low magnetic susceptibility(MS)in testing mass(TM)on spacecraft.However,the effect of Au content on the properties of the alloy has not yet been understood.In this study,the composition design of Au-Pt alloy with ultra-low MS was achieved through density functional theory(DFT)and experimental methods.The elastic,thermal properties and electronic structure were systematically investigated,the composition range was further optimized and Au75Pt25 was determined to be the most suitable alloy for TM material.The phase composition of this alloy after cold rolling and solid solution was characterized,indicating a single-phase FCC structure.In addition,there is a good validation between the experimental Vickers hardness and the DFT results.This work provides new insights into the compositional optimization of Au-Pt alloys and lays the foundation for alloy development.展开更多
The all-vanadium redox flow battery(VRFB)plays an important role in the energy transition toward renewable technologies by providing grid-scale energy storage.Their deployment,however,is limited by the lack of membran...The all-vanadium redox flow battery(VRFB)plays an important role in the energy transition toward renewable technologies by providing grid-scale energy storage.Their deployment,however,is limited by the lack of membranes that provide both a high energy efficiency and capacity retention.Typically,the improvement of the battery’s energy efficiency comes at the cost of its capacity retention.Herein,novel N-alkylated and N-benzylated meta-polybenzimidazole(m-PBI)membranes are used to understand the molecular requirements of the polymer electrolyte in a vanadium redox flow battery,providing an important toolbox for future research toward next-generation membrane materials in energy storage devices.The addition of an ethyl side chain to the m-PBI backbone increases its affinity toward the acidic electrolyte,thereby increasing its ionic conductivity and the corresponding energy efficiency of the VRFB cell from 70%to 78%at a current density of 200 mA cm^(-2).In addition,cells equipped with ethylated m-PBI showed better capacity retention than their pristine counterpart,respectively 91%versus 87%,over 200 cycles at 200 mA cm^(-2).The outstanding VRFB cycling performance,together with the low-cost and fluorine-free chemistry of the N-alkylated m-PBI polymer,makes this material a promising membrane to be used in next-generation VRFB systems.展开更多
Magnets exhibiting the Kitaev interaction,a bond-dependent magnetic interaction in honeycomb lattices,are generally regarded as promising candidates for hosting novel phenomena like quantum spin liquid states.However,...Magnets exhibiting the Kitaev interaction,a bond-dependent magnetic interaction in honeycomb lattices,are generally regarded as promising candidates for hosting novel phenomena like quantum spin liquid states.However,realizing such magnets remains a significant challenge.Recently,some studies have suggested honeycomb magnets A_(3)Ni_(2)XO_(6)(A=Li,Na;X=Bi,Sb)with a high spin S=1 could serve as potential candidates for realizing strong Kitaev interactions.In this work,we systematically investigate their magnetic properties,with a particular emphasis on their Kitaev interactions,using first-principles calculations and Monte Carlo simulations.Our results indicate that all A_(3)Ni_(2)XO_(6)compounds are zigzag antiferromagnets,and their magnetic moments almost tend to be out of plane.We find that their dominant magnetic interactions are the nearest-neighbor ferromagnetic and third-nearest-neighbor antiferromagnetic Heisenberg interactions,while their Kitaev interactions are extremely weak.By analyzing their electronic structures and the mechanism of generating their magnetic interactions,we reveal that either artificially tuning spin-orbit coupling or applying strain cannot produce sufficient spin-orbit entangled states to realize the intriguing Kitaev interactions.Our work advances the understanding of the magnetism in A_(3)Ni_(2)XO_(6)compounds and provides insights for further exploration of Kitaev physics in honeycomb magnets.展开更多
By adopting stochastic density functional theory(SDFT)and mixed stochastic-deterministic density functional theory(MDFT)methods,we perform first-principles calculations to predict the shock Hugoniot curves of boron(pr...By adopting stochastic density functional theory(SDFT)and mixed stochastic-deterministic density functional theory(MDFT)methods,we perform first-principles calculations to predict the shock Hugoniot curves of boron(pressure P=7.9×10^(3)-1.6×10^(6) GPa and temperature T=25-2800 eV),silicon(P=2.6×10^(3)-7.9×10^(5) GPa and T=21.5-1393 eV),and aluminum(P=5.2×10^(3)-9.0×10^(5) GPa and T=25-1393 eV)over wide ranges of pressure and temperature.In particular,we systematically investigate the impact of different cutoff radii in norm-conserving pseudopotentials on the calculated properties at elevated temperatures,such as pressure,ionization energy,and equation of state.By comparing the SDFT and MDFT results with those of other first-principles methods,such as extended first-principles molecular dynamics and path integral Monte Carlo methods,we find that the SDFT and MDFT methods show satisfactory precision,which advances our understanding of first-principles methods when applied to studies of matter at extremely high pressures and temperatures.展开更多
Electrolytic reduction is a crucial process during the pyroprocessing of oxide spent fuel.This paper investigates the effects of different concentrations of Li_(2)O on the properties of the LiCl^(-)UCl_(3)-Li_(2)O mol...Electrolytic reduction is a crucial process during the pyroprocessing of oxide spent fuel.This paper investigates the effects of different concentrations of Li_(2)O on the properties of the LiCl^(-)UCl_(3)-Li_(2)O molten salt system during electrolytic reduction using first-principles molecular dynamics simulations.The study reveals that increasing Li_(2)O concentration lowers the ion diffusion coefficients of Li^(+),Cl^(-),and O^(2-)in the electrolyte,which has negative effect on the transport property of the system.A thorough analysis of the ligand structures formed by various components in the molten salt was conducted,including radial distribution functions and angular distribution functions.The analysis reveals that oxygen ions compete with chloride ions for coordination with cations.This competitive interaction has a significant impact on the coordination between Li-Cl and U-Cl elements,thereby influencing the microstructure.The analysis of electronic structures shows that the addition of Li_(2)O affects the charge transfer among lithium,uranium,and chlorine,impacting the bond strength between anions and cations.Finally,the calculation of redox potential shows that an appropriate concentration of Li_(2)O is beneficial to the electrochemical reduction process.The research results provide a theoretical basis for the design of molten salts in the electrolytic reduction process.展开更多
The electronic structure and half-metallicity of molecule-based ferromagnet Cr[N（CN）2]2 have been investigated using first-principles with generalized gradient approximation. The total energy, spin-polarized electro...The electronic structure and half-metallicity of molecule-based ferromagnet Cr[N（CN）2]2 have been investigated using first-principles with generalized gradient approximation. The total energy, spin-polarized electronic band structure, density of states （DOSs） and spin magnetic moments were all calculated. The calculations reveal that the compound Cr[N（CN）2]2 is a really half-metallic ferromagnet with a integral magnetic moment of 2.0000 μB per molecule in the optimized lattice constant. Based on the spin distribution and the DOS, it is found that the total magnetic moment is mainly from the Cr2＋ with relative small contribution from C and N atoms. The sensitivity of the half-metallicity to small change in lattice constant is also discussed.展开更多
The electronic structures, chemical bonding and elastic properties of the Co2P-type structure phase ultra-incompressible Re2P （orthorhombic phase） were investigated by density-functional theory （DFT） within genera...The electronic structures, chemical bonding and elastic properties of the Co2P-type structure phase ultra-incompressible Re2P （orthorhombic phase） were investigated by density-functional theory （DFT） within generalized gradient approximation （GGA）. The calculated energy band structures show that the orthorhombic structure phase Re2P is metallic material. The density of state （DOS） and the partial density of state （PDOS） calculations show that the DOS near the Fermi level is mainly from the Re-5d state. Population analysis suggests that the chemical bonding in Re2P has predominantly covalent character with mixed covalent-ionic character. Basic physical properties, such as lattice constant, bulk modulus, shear modulus, and elastic constants Cij, were calculated. The elastic modulus and Poisson ratio were also predicted. The results show that the Co2P-type structure phase Re2P is mechanically stable and behaves in a brittle manner.展开更多
基金supported by the NSFC(12461012)and the NSF of Chongqing(CSTB2024NSCQ-MSX1246).
文摘In this manuscript,we consider a non-autonomous dynamical system.Using the Carathéodory structure,we define a BS dimension on an arbitrary subset and obtain a Bowen’s equation that illustrates the relation of the BS dimension to the Pesin-Pitskel topological pressure given by Nazarian[24].Moreover,we establish a variational principle and an inverse variational principle for the BS dimension of non-autonomous dynamical systems.Finally,we also get an analogue of Billingsley’s theorem for the BS dimension of non-autonomous dynamical systems.
基金supported by the National Key Research and Development Program of China(2023YFB3809800)the National Natural Science Foundation of China(52172249,52525601)+2 种基金the Chinese Academy of Sciences Talents Program(E2290701)the Jiangsu Province Talents Program(JSSCRC2023545)the Special Fund Project of Carbon Peaking Carbon Neutrality Science and Technology Innovation of Jiangsu Province(BE2022011).
文摘Flexible fiber sensors,However,traditional methods face challenges in fabricating low-cost,large-scale fiber sensors.In recent years,the thermal drawing process has rapidly advanced,offering a novel approach to flexible fiber sensors.Through the preform-tofiber manufacturing technique,a variety of fiber sensors with complex functionalities spanning from the nanoscale to kilometer scale can be automated in a short time.Examples include temperature,acoustic,mechanical,chemical,biological,optoelectronic,and multifunctional sensors,which operate on diverse sensing principles such as resistance,capacitance,piezoelectricity,triboelectricity,photoelectricity,and thermoelectricity.This review outlines the principles of the thermal drawing process and provides a detailed overview of the latest advancements in various thermally drawn fiber sensors.Finally,the future developments of thermally drawn fiber sensors are discussed.
文摘This paper delves into the theoretical mechanisms of the electronic structure and optical properties of aluminum-based semiconductors(AlX,X=N,P,As,Sb)and indium-based semiconductors(InX,X=N,P,As,Sb)as potential materials for optical devices.Band structure calculations reveal that,except for InSb,all other compounds are direct bandgap semiconductors,with AlN exhibiting a bandgap of 3.245 eV.The valence band maximum of these eight compounds primarily stems from the p-orbitals of Al/In and X.In contrast,the conduction band minimum is influenced by all orbitals,with a predominant contribution from the p-orbitals.The static dielectric constant increased with the expansion of the unit cell volume.Compared to AlX and InX with larger X atoms,AlN and InN showed broader absorption spectra in the near-ultraviolet region and higher photoelectric conductance.Regarding mechanical properties,AlN and InN displayed greater shear and bulk modulus than the other compounds.Moreover,among these eight crystal types,a higher modulus was associated with a lower light loss function value,indicating that AlN and InN have superior transmission efficiency and a wider spectral range in optoelectronic material applications.
文摘The aim of this paper is to prove another variation on the Heisenberg uncertainty principle,we generalize the quantitative uncertainty relations in n different(time-frequency)domains and we will give an algorithm for the signal recovery related to the canonical Fourier-Bessel transform.
文摘On 17 October 2024,the American Geophysical Union(AGU)in Washington,DC,USA,released the Ethical Framework Principles for Climate Intervention Research[1],a set of guidelines designed to help scientists,funders,policymakers,and private entities research and govern geoengineering technologies as ethically as possible.Commissioned in 2022 by the AGU Board of Directors and produced with internal funding only,the document advocates that geoengineering research projects fully consider all possible risks and benefits-environmental,sociocultural,and geopolitical-and include input from any groups such projects might impact.
基金phased achievement of the Yunnan Provincial Philosophy and Social Sciences Innovation Team project titled Research on Ethnic Issues and Their Impact in Northern Myanmar(No.2025CX09).
文摘Over 70 years ago,China proposed the Five Principles of Peaceful Coexistence,which were first embraced by countries such as Myanmar and gradually gained traction across Asia.The Five Principles eventually became widely recognized norms in international relations and foundational principles of international law,contributing significantly to the post-World War II international order.Decades on,the Five Principles have not faded into history.Rather,they have demonstrated renewed relevance in today’s complex global landscape.
基金supported by the National Natural Science Foundation of China(Grant Nos.52272219 and U1904612)the Natural Science Foundation of Henan Province(Grant No.242300421191).
文摘TiO_(2)is a well-known photocatalyst with a band gap of 3.2 eV,yet its ability to absorb light is limited to the short wavelengths of ultraviolet light.To achieve a more effective photocatalytic material,we have designed two-dimensional semiconductor TiOS materials using swarm intelligence algorithms combined with first-principles calculations.Three stable low-energy structures with space groups of P2_(1)/m,P3m1 and P2_(1)/c are identified.Among these structures,the Janus P3m1 phase is a direct bandgap semiconductor,while the P2_(1)/m and P2_(1)/c phases are indirect bandgap semiconductors.Utilizing the accurate hybrid density functional HSE06 method,the band gaps of the three structures are calculated to be 2.34 eV(P2_(1)/m),2.24 eV(P3m1)and 3.22 eV(P2_(1)/c).Optical calculations reveal that TiOS materials exhibit a good light-harvesting capability in both visible and ultraviolet spectral ranges.Moreover,the photocatalytic calculations also indicate that both P2_(1)/m and P3m1 TiOS can provide a strong driving force for converting H_(2)O to H_(2)and O_(2)in an acidic environment with pH=0.The structural stabilities,mechanical properties,electronic structures and hydrogen evolution reaction activities are also discussed in detail.Our research suggests that two-dimensional TiOS materials have potential applications in both semiconductor devices and photocatalysis.
基金Funded by the National Natural Science Foundation of China(No.U1904612)the Natural Science Foundation of Henan Province(No.222300420506)。
文摘The structural,relative stability,and electronic properties of two-dimensional AsP_(2)X_(6)(X=S,Se)were predicted and studied using the particle-swarm optimization method and first principles calculations.We proposed two low energy structures with P312 and P-31m phases,both of which the structures are hexagonal in shape and show non-centrosymmetry for the P312 phase and centrosymmetry for the P-31m phase.According to our results,two structural phases are found to be stable thermally and dynamically.The P312 phase of AsP_(2)X_(6)(X=S,Se)are indirect semiconductors with band gaps of 2.44 eV(AsP2S6)and 2.18 eV(AsP2Se6)at the HSE06 level,and their absorption coefficients are predicted to reach the order of 10^(5)cm^(-1)from visible light to ultraviolet region,but the main absorption is manly in the ultraviolet region.The P-31m phase of AsP_(2)X_(6)(X=S,Se)exhibits metal character with the Fermi surface mainly occupied by the p orbital of S/Se.Remarkably,estimated by first principles calculations,the P-31m AsP2S6 is found to be an intrinsic phonon-mediated superconductor with a relatively high critical superconducting temperature of about 13.4 K,and the P-31m AsP2Se6 only has a superconducting temperature of 1.4 K,which suggest that the P-31m AsP2S6 may be a good candidate for a nanoscale superconductor.
基金Funded by the Hubei Province Key Research Foundation for Water Resources,China(No.HBSLKY2023035)the National College Students’Innovation and Entrepreneurship Training Program,China(No.202310500012)the Wuhan Talents Outstanding Young Talents Program。
文摘We investigated the adsorption mechanisms including physical and chemical adsorption for heavy metals(Cd,Pb,Zn,Co,Cu)on C-lignin using density functional theory(DFT)simulations.Physical adsorption,involving metal atoms near carbon atoms,is found to be endothermic;meanwhile,chemical adsorption,where hydroxyl groups replace metal ions,is exothermic and spontaneous.Pb exhibits the highest physical adsorption potential,while Cu and Co demonstrate the strongest chemical adsorption due to their highly negative adsorption energies.These findings provide valuable insights into the design of eco-friendly nano lignocellulosic composite films for effective heavy metal removal from contaminated water sources.Key words:C-lignin;adsorption;We investigated the adsorption mechanisms including physical and chemical adsorption for heavy metals(Cd,Pb,Zn,Co,Cu)on C-lignin using density functional theory(DFT)simulations.Physical adsorption,involving metal atoms near carbon atoms,is found to be endothermic;meanwhile,chemical adsorption,where hydroxyl groups replace metal ions,is exothermic and spontaneous.Pb exhibits the highest physical adsorption potential,while Cu and Co demonstrate the strongest chemical adsorption due to their highly negative adsorption energies.These findings provide valuable insights into the design of eco-friendly nano lignocellulosic composite films for effective heavy metal removal from contaminated water sources.
基金financially supported by the National Key R&D Program of China(No.2021YFC2202300)the National Natural Science Foundation of China(NSFC)(No.51974258)the National College Students Innovation and Entrepreneurship Training Program(No.S202210699134).
文摘Gold-platinum(Au-Pt)alloy has aroused considerable attention due to its ultra-low magnetic susceptibility(MS)in testing mass(TM)on spacecraft.However,the effect of Au content on the properties of the alloy has not yet been understood.In this study,the composition design of Au-Pt alloy with ultra-low MS was achieved through density functional theory(DFT)and experimental methods.The elastic,thermal properties and electronic structure were systematically investigated,the composition range was further optimized and Au75Pt25 was determined to be the most suitable alloy for TM material.The phase composition of this alloy after cold rolling and solid solution was characterized,indicating a single-phase FCC structure.In addition,there is a good validation between the experimental Vickers hardness and the DFT results.This work provides new insights into the compositional optimization of Au-Pt alloys and lays the foundation for alloy development.
基金supported by the Swiss National Science Foundation(grant number 188631).
文摘The all-vanadium redox flow battery(VRFB)plays an important role in the energy transition toward renewable technologies by providing grid-scale energy storage.Their deployment,however,is limited by the lack of membranes that provide both a high energy efficiency and capacity retention.Typically,the improvement of the battery’s energy efficiency comes at the cost of its capacity retention.Herein,novel N-alkylated and N-benzylated meta-polybenzimidazole(m-PBI)membranes are used to understand the molecular requirements of the polymer electrolyte in a vanadium redox flow battery,providing an important toolbox for future research toward next-generation membrane materials in energy storage devices.The addition of an ethyl side chain to the m-PBI backbone increases its affinity toward the acidic electrolyte,thereby increasing its ionic conductivity and the corresponding energy efficiency of the VRFB cell from 70%to 78%at a current density of 200 mA cm^(-2).In addition,cells equipped with ethylated m-PBI showed better capacity retention than their pristine counterpart,respectively 91%versus 87%,over 200 cycles at 200 mA cm^(-2).The outstanding VRFB cycling performance,together with the low-cost and fluorine-free chemistry of the N-alkylated m-PBI polymer,makes this material a promising membrane to be used in next-generation VRFB systems.
基金supported by the National Key R&D Program of China(Grant Nos.2024-YFA1408303 and 2022YFA1403301)the National Natural Sciences Foundation of China(Grant Nos.12474247 and 92165204)+1 种基金support from Guangdong Provincial Key Laboratory of Magnetoelectric Physics and Devices(Grant No.2022B1212010008)Research Center for Magnetoelectric Physicsof Guangdong Province(Grant No.2024B0303390001).
文摘Magnets exhibiting the Kitaev interaction,a bond-dependent magnetic interaction in honeycomb lattices,are generally regarded as promising candidates for hosting novel phenomena like quantum spin liquid states.However,realizing such magnets remains a significant challenge.Recently,some studies have suggested honeycomb magnets A_(3)Ni_(2)XO_(6)(A=Li,Na;X=Bi,Sb)with a high spin S=1 could serve as potential candidates for realizing strong Kitaev interactions.In this work,we systematically investigate their magnetic properties,with a particular emphasis on their Kitaev interactions,using first-principles calculations and Monte Carlo simulations.Our results indicate that all A_(3)Ni_(2)XO_(6)compounds are zigzag antiferromagnets,and their magnetic moments almost tend to be out of plane.We find that their dominant magnetic interactions are the nearest-neighbor ferromagnetic and third-nearest-neighbor antiferromagnetic Heisenberg interactions,while their Kitaev interactions are extremely weak.By analyzing their electronic structures and the mechanism of generating their magnetic interactions,we reveal that either artificially tuning spin-orbit coupling or applying strain cannot produce sufficient spin-orbit entangled states to realize the intriguing Kitaev interactions.Our work advances the understanding of the magnetism in A_(3)Ni_(2)XO_(6)compounds and provides insights for further exploration of Kitaev physics in honeycomb magnets.
基金supported by the National Key R&D Program of China under Grant No.2025YFB3003603the National Natural Science Foundation of China under Grant Nos.12135002 and 12105209.
文摘By adopting stochastic density functional theory(SDFT)and mixed stochastic-deterministic density functional theory(MDFT)methods,we perform first-principles calculations to predict the shock Hugoniot curves of boron(pressure P=7.9×10^(3)-1.6×10^(6) GPa and temperature T=25-2800 eV),silicon(P=2.6×10^(3)-7.9×10^(5) GPa and T=21.5-1393 eV),and aluminum(P=5.2×10^(3)-9.0×10^(5) GPa and T=25-1393 eV)over wide ranges of pressure and temperature.In particular,we systematically investigate the impact of different cutoff radii in norm-conserving pseudopotentials on the calculated properties at elevated temperatures,such as pressure,ionization energy,and equation of state.By comparing the SDFT and MDFT results with those of other first-principles methods,such as extended first-principles molecular dynamics and path integral Monte Carlo methods,we find that the SDFT and MDFT methods show satisfactory precision,which advances our understanding of first-principles methods when applied to studies of matter at extremely high pressures and temperatures.
基金financial support provided by the National Natural Science Foundation of China(22476130 and 12205190)。
文摘Electrolytic reduction is a crucial process during the pyroprocessing of oxide spent fuel.This paper investigates the effects of different concentrations of Li_(2)O on the properties of the LiCl^(-)UCl_(3)-Li_(2)O molten salt system during electrolytic reduction using first-principles molecular dynamics simulations.The study reveals that increasing Li_(2)O concentration lowers the ion diffusion coefficients of Li^(+),Cl^(-),and O^(2-)in the electrolyte,which has negative effect on the transport property of the system.A thorough analysis of the ligand structures formed by various components in the molten salt was conducted,including radial distribution functions and angular distribution functions.The analysis reveals that oxygen ions compete with chloride ions for coordination with cations.This competitive interaction has a significant impact on the coordination between Li-Cl and U-Cl elements,thereby influencing the microstructure.The analysis of electronic structures shows that the addition of Li_(2)O affects the charge transfer among lithium,uranium,and chlorine,impacting the bond strength between anions and cations.Finally,the calculation of redox potential shows that an appropriate concentration of Li_(2)O is beneficial to the electrochemical reduction process.The research results provide a theoretical basis for the design of molten salts in the electrolytic reduction process.
基金ACKNOWLEDGMENTS This work was supported by the the National Natural Science Foundation of China （No.10974048） and the Excellent Middle Age and Youth People Science and Technology Creative Team Foundation of the Educational Department of the Hubei Province （No.T200805）.
文摘The electronic structure and half-metallicity of molecule-based ferromagnet Cr[N（CN）2]2 have been investigated using first-principles with generalized gradient approximation. The total energy, spin-polarized electronic band structure, density of states （DOSs） and spin magnetic moments were all calculated. The calculations reveal that the compound Cr[N（CN）2]2 is a really half-metallic ferromagnet with a integral magnetic moment of 2.0000 μB per molecule in the optimized lattice constant. Based on the spin distribution and the DOS, it is found that the total magnetic moment is mainly from the Cr2＋ with relative small contribution from C and N atoms. The sensitivity of the half-metallicity to small change in lattice constant is also discussed.
基金Project(11271121)supported by the National Natural Science Foundation of ChinaProject(11JJ2002)supported by the Natural Science Foundation of Hunan Province,China+1 种基金Project(11K038)supported by Key Laboratory of High Performance Computing and Stochastic Information Processing of Hunan Province,ChinaProject(2013GK3130)supported by the Scientific and Technological Plan Project of Hunan Province,China
文摘The electronic structures, chemical bonding and elastic properties of the Co2P-type structure phase ultra-incompressible Re2P （orthorhombic phase） were investigated by density-functional theory （DFT） within generalized gradient approximation （GGA）. The calculated energy band structures show that the orthorhombic structure phase Re2P is metallic material. The density of state （DOS） and the partial density of state （PDOS） calculations show that the DOS near the Fermi level is mainly from the Re-5d state. Population analysis suggests that the chemical bonding in Re2P has predominantly covalent character with mixed covalent-ionic character. Basic physical properties, such as lattice constant, bulk modulus, shear modulus, and elastic constants Cij, were calculated. The elastic modulus and Poisson ratio were also predicted. The results show that the Co2P-type structure phase Re2P is mechanically stable and behaves in a brittle manner.
