Based on the Skyrme energy density functional and reaction Q-value,this study proposed an effective nucleus-nucleus poten-tial for describing the capture barrier in heavy-ion fusion processes.The 443 extracted barrier...Based on the Skyrme energy density functional and reaction Q-value,this study proposed an effective nucleus-nucleus poten-tial for describing the capture barrier in heavy-ion fusion processes.The 443 extracted barrier heights were well reproduced with a root-mean-square(RMS)error of 1.53 MeV,and the RMS deviations with respect to 144 time-dependent Hartree-Fock capture barrier heights were only 1.05 MeV.Coupled with the Siwek-Wilczyński formula,wherein three parameters were determined by the proposed effective potentials,the measured capture cross sections at energies around the barriers were reasonably well reproduced for several fusion reactions induced by nearly spherical nuclei as well as by nuclei with large deformations,such as^(154)Sm and^(238)U.The shallow capture pockets and small values of the average barrier radii resulted in the reduction of the capture cross sections for 52,54Cr-and 64 Ni-induced reactions,which were related to the synthesis of new super-heavy nuclei.展开更多
The recent discovery of field emission devices based on one-dimensional nanostructures has attracted much interest in emerging applications on next-generation flat panel displays,molecule-based sensors,and so forth.To...The recent discovery of field emission devices based on one-dimensional nanostructures has attracted much interest in emerging applications on next-generation flat panel displays,molecule-based sensors,and so forth.To achieve a comprehensive understanding of surface potentials at the nano-emitters during the tunneling process,in this study we systematically investigated the image potentials of single-walled boron nitride nanotubes with different edges,diameters and lengths in the frame of a composite first-principles calculation.The image potentials of zigzag single-walled boron nitride nanotubes are found to be dependent on the non-equivalent sides.Only the image potentials of isolated armchair single-walled boron nitride nanotube can be well fitted with the image potential of an ideal metal sphere of a size comparable to the tube diameter.On the contrary,the image potentials of zigzag and grounded armchair single-walled boron nitride nanotubes exhibit a strong length-dependence characteristic and are significantly different from that of an ideal metal sphere,which originates from the significant axial symmetry breaking of induced charge at the tip for the long tube.The correlation between the testing electron and electronic structure of single-walled boron nitride nanotube has also been discussed.展开更多
GeTe has attracted extensive research interest for thermoelectric applications.In this paper,we first train a neuroevolution potential(NEP)based on a dataset constructed by ab initio molecular dynamics,with the Gaussi...GeTe has attracted extensive research interest for thermoelectric applications.In this paper,we first train a neuroevolution potential(NEP)based on a dataset constructed by ab initio molecular dynamics,with the Gaussian approximation potential(GAP)as a reference.The phonon density of states is then calculated by two machine learning potentials and compared with density functional theory results,with the GAP potential having higher accuracy.Next,the thermal conductivity of a GeTe crystal at 300 K is calculated by the equilibrium molecular dynamics method using both machine learning potentials,and both of them are in good agreement with the experimental results;however,the calculation speed when using the NEP potential is about 500 times faster than when using the GAP potential.Finally,the lattice thermal conductivity in the range of 300 K-600 K is calculated using the NEP potential.The lattice thermal conductivity decreases as the temperature increases due to the phonon anharmonic effect.This study provides a theoretical tool for the study of the thermal conductivity of GeTe.展开更多
The exploitation of high performance redox-active substances is critically important for the development of non-aqueous redoxflow batteries.Herein,three tetrathiofulvalene(TTF)derivatives with different substitution gr...The exploitation of high performance redox-active substances is critically important for the development of non-aqueous redoxflow batteries.Herein,three tetrathiofulvalene(TTF)derivatives with different substitution groups,namely TTF diethyl ester(TTFDE),TTF tetramethyl ester(TTFTM),and TTF tetraethyl ester(TTFTE),are prepared and their energy storage properties are evaluated.It has been found that the redox potential and solubility of these TTF derivatives in conventional carbonate electrolytes increases with the number of ester groups.The battery with a catholyte of 0.2 mol L^(-1) of TTFTE delivers a specific capacity of more than 10 Ah L^(-1) at the current density of 0.5 C with two discharge voltage platforms locating at as high as 3.85 and 3.60 V vs.Li/Liþ.Its capacity retention can be improved from 2.34 Ah L^(-1) to 3.60 Ah L^(-1) after 100 cycles by the use of an anion exchange membrane to block the crossover of TTF species.The excellent cycling stability of the TIF esters is supported by their well-delocalized electrons,as revealed by the density function theory calculations.Therefore,the introduction of more and larger electron-withdrawing groups is a promising strategy to simultaneously increase the redox-potential and solubility of redox-active ma-terials for non-aqueous redoxflow batteries.展开更多
Depleting fossil energy sources and conventional polluting power generation pose a threat to sustainable development.Hydroelectricity generation from ubiquitous and spontaneous phase transitions between liquid and gas...Depleting fossil energy sources and conventional polluting power generation pose a threat to sustainable development.Hydroelectricity generation from ubiquitous and spontaneous phase transitions between liquid and gaseous water has been considered a promising strategy for mitigating the energy crisis.Fibrous materials with unique flexibility,processability,multifunctionality,and practicability have been widely applied for fibrous materials-based hydroelectricity generation(FHG).In this review,the power generation mechanisms,design principles,and electricity enhancement factors of FHG are first introduced.Then,the fabrication strategies and characteristics of varied constructions including 1D fiber,1D yarn,2D fabric,2D membrane,3D fibrous framework,and 3D fibrous gel are demonstrated.Afterward,the advanced functions of FHG during water harvesting,proton dissociation,ion separation,and charge accumulation processes are analyzed in detail.Moreover,the potential applications including power supply,energy storage,electrical sensor,and information expression are also discussed.Finally,some existing challenges are considered and prospects for future development are sincerely proposed.展开更多
In this paper,we mainly focus on a type of nonlinear Choquard equations with nonconstant potential.Under appropriate hypotheses on potential function and nonlinear terms,we prove that the above Choquard equation with ...In this paper,we mainly focus on a type of nonlinear Choquard equations with nonconstant potential.Under appropriate hypotheses on potential function and nonlinear terms,we prove that the above Choquard equation with prescribed 2-norm has some normalized solutions by introducing variational methods.展开更多
The isospin splitting of the Dirac mass obtained using the relativistic Brueckner-Hartree-Fock(RBHF)theory was thor-oughly investigated.From the perspective in the full Dirac space,the long-standing controversy betwee...The isospin splitting of the Dirac mass obtained using the relativistic Brueckner-Hartree-Fock(RBHF)theory was thor-oughly investigated.From the perspective in the full Dirac space,the long-standing controversy between the momentum-independent approximation(MIA)method and the projection method on the isospin splitting of the Dirac mass in asymmetric nuclear matter was analyzed in detail.We found that the assumption procedure of the MIA method,which assumes that single-particle potentials are momentum independent,is not a sufficient condition that directly leads to the opposite sign of the isospin splitting of the Dirac mass,whereas the extraction procedure of the MIA method,which extracts single-particle potentials from single-particle potential energy,changes the sign.A formal expression of the Dirac mass was obtained by approximately solving a set of equations involved in the extraction procedure.The opposite isospin splitting of the Dirac mass was mainly caused by the extraction procedure,which forcibly assumed that the momentum dependence of the single-particle potential energy was in a quadratic form,in which the strength was solely determined by a constant scalar potential.Improved understanding of the isospin splitting of the Dirac mass from ab initio calculations could enhance our knowledge of neutron-rich systems,such as exotic nuclei and neutron stars.展开更多
Sodium-ion batteries (SIBs) with organic electrodes are an emerging research direction due to the sustainability of organic materials based on elements like C,H,O,and sodium ions.Currently,organic electrode materials ...Sodium-ion batteries (SIBs) with organic electrodes are an emerging research direction due to the sustainability of organic materials based on elements like C,H,O,and sodium ions.Currently,organic electrode materials for SIBs are mainly used as cathodes because of their relatively high redox potentials(>1 V).Organic electrodes with low redox potential that can be used as anode are rare.Herein,a novel organic anode material (tetrasodium 1,4,5,8-naphthalenetetracarboxylate,Na_(4)TDC) has been developed with low redox potential (<0.7 V) and excellent cyclic stability.Its three-sodium storage mechanism was demonstrated with various in-situ/ex-situ spectroscopy and theoretical calculations,showing a high capacity of 208 mAh/g and an average decay rate of merely 0.022%per cycle.Moreover,the Na_(4)TDC-hard carbon composite can further acquire improved capacity and cycling stability for 1200 cycles even with a high mass loading of up to 20 mg cm^(-2).By pairing with a thick Na_(3)V_(2)(PO_(4))_(3)cathode (20.6 mg cm^(-2)),the as-fabricated full cell exhibited high operating voltage (2.8 V),excellent rate performance and cycling stability with a high capacity retention of 88.7% after 200 cycles,well highlighting the Na_(4)TDC anode material for SIBs.展开更多
采用高温直接溅射Cu-In-Ga-Se四元合金靶材工艺制备光吸收层,通过对预溅射层温度和厚度的调控,研究铜铟镓硒(CIGS)预溅射层对直接溅射法制备CIGS薄膜的(220)择优取向调控机理。结果表明,预溅射层沉积温度逐渐降低时,CIGS薄膜X射线衍射(X...采用高温直接溅射Cu-In-Ga-Se四元合金靶材工艺制备光吸收层,通过对预溅射层温度和厚度的调控,研究铜铟镓硒(CIGS)预溅射层对直接溅射法制备CIGS薄膜的(220)择优取向调控机理。结果表明,预溅射层沉积温度逐渐降低时,CIGS薄膜X射线衍射(XRD)I_((220))/I_((112))比值从0.43增大到1.05,晶粒尺寸逐渐变大且均匀。预溅射层厚度从0增加到120 nm时,I_((220))/I_((112))比值从0.48增大到1.12。在溅射温度为室温,预溅射层厚度为80 nm时,最终获得单点10.94%的器件效率。分析预溅射层表面AFM和XPS以及器件HRETM,发现低温预溅射层引入能够显著降低衬底表面电位,电压的振幅只有25 m V,较低的表面电位促进了高温沉积CIGS(220)择优取向,同时(220)择优取向促进了化学水浴工艺时Cd离子的掺杂,最终提升了CIGS器件效率。展开更多
瓜类细菌性果斑病(bacterial fruit blotch)是瓜类作物上重要的种传细菌性病害,病原菌为西瓜噬酸菌Acidovorax citrulli。我国是全球西甜瓜的主要生产区。近年来,瓜类细菌性果斑病的频繁发生已严重影响我国西甜瓜产业的健康发展。为明...瓜类细菌性果斑病(bacterial fruit blotch)是瓜类作物上重要的种传细菌性病害,病原菌为西瓜噬酸菌Acidovorax citrulli。我国是全球西甜瓜的主要生产区。近年来,瓜类细菌性果斑病的频繁发生已严重影响我国西甜瓜产业的健康发展。为明确瓜类细菌性果斑病在我国的适生性,根据其在全球的最新分布数据,本研究利用MaxEnt模型结合ArcGIS软件预测了瓜类细菌性果斑病在我国的潜在地理分布。结果表明,MaxEnt模型的平均AUC(area under curve,AUC)值均大于0.9,预测结果的准确性较高。在历史气候条件下,瓜类细菌性果斑病适生区分布广泛,主要包括华中、华南和华东地区,以及部分华北、东北地区,占我国面积的47.36%。影响瓜类细菌性果斑病在我国潜在分布区域的主要气候因子包括最热月份最高温度、月平均昼夜温差、最干月份降水量和最干季平均温度。未来气候情景无论是低环境强迫还是高环境强迫,适生区面积均呈现增长的趋势,预示着随着气候的变化,瓜类细菌性果斑病在我国发生的风险不断增加,因此建议应加强检疫监测和防控,严防其扩散。展开更多
基金supported by the National Natural Science Foundation of China(Nos.12265006,12375129,U1867212)the Innovation Project of Guangxi Graduate Education(No.YCSWYCSW2022176)the Guangxi Natural Science Foundation(2017GXNSFGA198001).
文摘Based on the Skyrme energy density functional and reaction Q-value,this study proposed an effective nucleus-nucleus poten-tial for describing the capture barrier in heavy-ion fusion processes.The 443 extracted barrier heights were well reproduced with a root-mean-square(RMS)error of 1.53 MeV,and the RMS deviations with respect to 144 time-dependent Hartree-Fock capture barrier heights were only 1.05 MeV.Coupled with the Siwek-Wilczyński formula,wherein three parameters were determined by the proposed effective potentials,the measured capture cross sections at energies around the barriers were reasonably well reproduced for several fusion reactions induced by nearly spherical nuclei as well as by nuclei with large deformations,such as^(154)Sm and^(238)U.The shallow capture pockets and small values of the average barrier radii resulted in the reduction of the capture cross sections for 52,54Cr-and 64 Ni-induced reactions,which were related to the synthesis of new super-heavy nuclei.
基金the financial support from the National Natural Science Foundation of China(Grant Nos.12004083 and 51972069)the Science and Technology Projects in Guangzhou(Grant Nos.202102020350 and 202102010470)+7 种基金the National Key R&D Program of China(Grant No.2016YFB0200800)the Opening Project of Joint Laboratory for Planetary Science and Supercomputing(Grant No.CSYYGS-QT-2024-14)the Key-Area Research and Development Program of Guangdong Province(Grant No.2019B030330001)the College Students Innovation and Entrepreneurship Training Program of Guangdong Province(Grant No.S202311078133)Key Discipline of Materials Science and Engineering,Bureau of Education of Guangzhou(Grant No.202255464)the National Supercomputer Center in Guangzhouthe National Supercomputing Center in Chengduthe Network Center of Guangzhou University。
文摘The recent discovery of field emission devices based on one-dimensional nanostructures has attracted much interest in emerging applications on next-generation flat panel displays,molecule-based sensors,and so forth.To achieve a comprehensive understanding of surface potentials at the nano-emitters during the tunneling process,in this study we systematically investigated the image potentials of single-walled boron nitride nanotubes with different edges,diameters and lengths in the frame of a composite first-principles calculation.The image potentials of zigzag single-walled boron nitride nanotubes are found to be dependent on the non-equivalent sides.Only the image potentials of isolated armchair single-walled boron nitride nanotube can be well fitted with the image potential of an ideal metal sphere of a size comparable to the tube diameter.On the contrary,the image potentials of zigzag and grounded armchair single-walled boron nitride nanotubes exhibit a strong length-dependence characteristic and are significantly different from that of an ideal metal sphere,which originates from the significant axial symmetry breaking of induced charge at the tip for the long tube.The correlation between the testing electron and electronic structure of single-walled boron nitride nanotube has also been discussed.
基金Project supported by the A*STAR Computational Resource Centre through the use of its high-performance computing facilitiesfinancial support from the China Scholarship Council (Grant No.202206120136)。
文摘GeTe has attracted extensive research interest for thermoelectric applications.In this paper,we first train a neuroevolution potential(NEP)based on a dataset constructed by ab initio molecular dynamics,with the Gaussian approximation potential(GAP)as a reference.The phonon density of states is then calculated by two machine learning potentials and compared with density functional theory results,with the GAP potential having higher accuracy.Next,the thermal conductivity of a GeTe crystal at 300 K is calculated by the equilibrium molecular dynamics method using both machine learning potentials,and both of them are in good agreement with the experimental results;however,the calculation speed when using the NEP potential is about 500 times faster than when using the GAP potential.Finally,the lattice thermal conductivity in the range of 300 K-600 K is calculated using the NEP potential.The lattice thermal conductivity decreases as the temperature increases due to the phonon anharmonic effect.This study provides a theoretical tool for the study of the thermal conductivity of GeTe.
基金supported by the National Natural Science Foundation of China(Nos:51503038 and 51873037).
文摘The exploitation of high performance redox-active substances is critically important for the development of non-aqueous redoxflow batteries.Herein,three tetrathiofulvalene(TTF)derivatives with different substitution groups,namely TTF diethyl ester(TTFDE),TTF tetramethyl ester(TTFTM),and TTF tetraethyl ester(TTFTE),are prepared and their energy storage properties are evaluated.It has been found that the redox potential and solubility of these TTF derivatives in conventional carbonate electrolytes increases with the number of ester groups.The battery with a catholyte of 0.2 mol L^(-1) of TTFTE delivers a specific capacity of more than 10 Ah L^(-1) at the current density of 0.5 C with two discharge voltage platforms locating at as high as 3.85 and 3.60 V vs.Li/Liþ.Its capacity retention can be improved from 2.34 Ah L^(-1) to 3.60 Ah L^(-1) after 100 cycles by the use of an anion exchange membrane to block the crossover of TTF species.The excellent cycling stability of the TIF esters is supported by their well-delocalized electrons,as revealed by the density function theory calculations.Therefore,the introduction of more and larger electron-withdrawing groups is a promising strategy to simultaneously increase the redox-potential and solubility of redox-active ma-terials for non-aqueous redoxflow batteries.
基金国家社会科学基金2021年度重大项目“多维视域下的俄罗斯文化符号学研究”(编号:21&ZD276)的研究成果“西南大学创新研究2035先导计划”资助(supported by“Innovation Research 2035 Pilot Plan of Southwest University”),项目批准号:SWUPilotPlan023。
基金funding support from the National Key Research and Development Program of China(No.2022YFB3805800)the National Natural Science Foundation of China(52173059)+1 种基金The Major Basic Research Project of the Natural Science Foundation of the Jiangsu Higher Education Institutions(21KJA540002)Jiangsu Funding Program for Excellent Postdoctoral Talent(2022ZB555).
文摘Depleting fossil energy sources and conventional polluting power generation pose a threat to sustainable development.Hydroelectricity generation from ubiquitous and spontaneous phase transitions between liquid and gaseous water has been considered a promising strategy for mitigating the energy crisis.Fibrous materials with unique flexibility,processability,multifunctionality,and practicability have been widely applied for fibrous materials-based hydroelectricity generation(FHG).In this review,the power generation mechanisms,design principles,and electricity enhancement factors of FHG are first introduced.Then,the fabrication strategies and characteristics of varied constructions including 1D fiber,1D yarn,2D fabric,2D membrane,3D fibrous framework,and 3D fibrous gel are demonstrated.Afterward,the advanced functions of FHG during water harvesting,proton dissociation,ion separation,and charge accumulation processes are analyzed in detail.Moreover,the potential applications including power supply,energy storage,electrical sensor,and information expression are also discussed.Finally,some existing challenges are considered and prospects for future development are sincerely proposed.
基金Supported by the National Natural Science Foundation of China(11671403,11671236,12101192)Henan Provincial General Natural Science Foundation Project(232300420113)。
文摘In this paper,we mainly focus on a type of nonlinear Choquard equations with nonconstant potential.Under appropriate hypotheses on potential function and nonlinear terms,we prove that the above Choquard equation with prescribed 2-norm has some normalized solutions by introducing variational methods.
基金supported in part by the China Postdoctoral Science Foundation under grant No.2021M700610the National Natural Science Foundation of China(NSFC)(No.12205030)+1 种基金the Fundamental Research Funds for the Central Universities(No.2024CDJXY022)the Institute for Basic Science(No.IBS-R031-D1).
文摘The isospin splitting of the Dirac mass obtained using the relativistic Brueckner-Hartree-Fock(RBHF)theory was thor-oughly investigated.From the perspective in the full Dirac space,the long-standing controversy between the momentum-independent approximation(MIA)method and the projection method on the isospin splitting of the Dirac mass in asymmetric nuclear matter was analyzed in detail.We found that the assumption procedure of the MIA method,which assumes that single-particle potentials are momentum independent,is not a sufficient condition that directly leads to the opposite sign of the isospin splitting of the Dirac mass,whereas the extraction procedure of the MIA method,which extracts single-particle potentials from single-particle potential energy,changes the sign.A formal expression of the Dirac mass was obtained by approximately solving a set of equations involved in the extraction procedure.The opposite isospin splitting of the Dirac mass was mainly caused by the extraction procedure,which forcibly assumed that the momentum dependence of the single-particle potential energy was in a quadratic form,in which the strength was solely determined by a constant scalar potential.Improved understanding of the isospin splitting of the Dirac mass from ab initio calculations could enhance our knowledge of neutron-rich systems,such as exotic nuclei and neutron stars.
基金National Key Research and Development Program of China (2022YFB2402200)National Natural Science Foundation of China (22225201,22379028)+2 种基金Fundamental Research Funds for the Central Universities (20720220010)Shanghai Pilot Program for Basic Research–Fudan University 21TQ1400100 (21TQ009)Key Basic Research Program of Science and Technology Commission of Shanghai Municipality (23520750400)。
文摘Sodium-ion batteries (SIBs) with organic electrodes are an emerging research direction due to the sustainability of organic materials based on elements like C,H,O,and sodium ions.Currently,organic electrode materials for SIBs are mainly used as cathodes because of their relatively high redox potentials(>1 V).Organic electrodes with low redox potential that can be used as anode are rare.Herein,a novel organic anode material (tetrasodium 1,4,5,8-naphthalenetetracarboxylate,Na_(4)TDC) has been developed with low redox potential (<0.7 V) and excellent cyclic stability.Its three-sodium storage mechanism was demonstrated with various in-situ/ex-situ spectroscopy and theoretical calculations,showing a high capacity of 208 mAh/g and an average decay rate of merely 0.022%per cycle.Moreover,the Na_(4)TDC-hard carbon composite can further acquire improved capacity and cycling stability for 1200 cycles even with a high mass loading of up to 20 mg cm^(-2).By pairing with a thick Na_(3)V_(2)(PO_(4))_(3)cathode (20.6 mg cm^(-2)),the as-fabricated full cell exhibited high operating voltage (2.8 V),excellent rate performance and cycling stability with a high capacity retention of 88.7% after 200 cycles,well highlighting the Na_(4)TDC anode material for SIBs.
文摘采用高温直接溅射Cu-In-Ga-Se四元合金靶材工艺制备光吸收层,通过对预溅射层温度和厚度的调控,研究铜铟镓硒(CIGS)预溅射层对直接溅射法制备CIGS薄膜的(220)择优取向调控机理。结果表明,预溅射层沉积温度逐渐降低时,CIGS薄膜X射线衍射(XRD)I_((220))/I_((112))比值从0.43增大到1.05,晶粒尺寸逐渐变大且均匀。预溅射层厚度从0增加到120 nm时,I_((220))/I_((112))比值从0.48增大到1.12。在溅射温度为室温,预溅射层厚度为80 nm时,最终获得单点10.94%的器件效率。分析预溅射层表面AFM和XPS以及器件HRETM,发现低温预溅射层引入能够显著降低衬底表面电位,电压的振幅只有25 m V,较低的表面电位促进了高温沉积CIGS(220)择优取向,同时(220)择优取向促进了化学水浴工艺时Cd离子的掺杂,最终提升了CIGS器件效率。
文摘瓜类细菌性果斑病(bacterial fruit blotch)是瓜类作物上重要的种传细菌性病害,病原菌为西瓜噬酸菌Acidovorax citrulli。我国是全球西甜瓜的主要生产区。近年来,瓜类细菌性果斑病的频繁发生已严重影响我国西甜瓜产业的健康发展。为明确瓜类细菌性果斑病在我国的适生性,根据其在全球的最新分布数据,本研究利用MaxEnt模型结合ArcGIS软件预测了瓜类细菌性果斑病在我国的潜在地理分布。结果表明,MaxEnt模型的平均AUC(area under curve,AUC)值均大于0.9,预测结果的准确性较高。在历史气候条件下,瓜类细菌性果斑病适生区分布广泛,主要包括华中、华南和华东地区,以及部分华北、东北地区,占我国面积的47.36%。影响瓜类细菌性果斑病在我国潜在分布区域的主要气候因子包括最热月份最高温度、月平均昼夜温差、最干月份降水量和最干季平均温度。未来气候情景无论是低环境强迫还是高环境强迫,适生区面积均呈现增长的趋势,预示着随着气候的变化,瓜类细菌性果斑病在我国发生的风险不断增加,因此建议应加强检疫监测和防控,严防其扩散。
