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Antibonding orbital tailor and stress relief engineering for FeS_(2)complex toward superior sodium storage

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Rare Metals 2024年第10期43卷 5048-5059页

作者： You-Bin Zhang Zhen-Guo Qi fu-sheng liu Guo-Hui Qin State Key Laboratory Base for Eco-Chemical Engineering College of Chemical EngineeringQingdao University of Science and TechnologyQingdao 266042China Shandong Synergetic Innovation Center of Ecological and Chemical Engineering Qingdao 266042China

The sluggish kinetics behaviors and vast volume variations of Na^(+)hosts to FeS_(2)anode involved intercalation,and conversion reactions plague its applicability of sodium-ion batteries(SIBs).Here,a significantly expedited kinetics via cation intercalation and considerably relieved stress accumulation by constructing the concave scaffold protector are approached for FeS_(2)*** Mn^(2+)intercalation into FeS_(2),a new stable Mn-FeS_(2)was generated with distorted coordination;elevated antibonding orbital occupancy and lowed d band center to the release of more free Na^(+)were achieved,which was further encapsulated by hollow bowl-like carbon spheres(BC)This cation intercalation and concave morphology strategies confer Mn-FeS_(2)@BC significantly enhanced electron ion transport kinetics via reversed electron transfer to FeS_(2)fast desolvation kinetics,and evidently depressed structural deformation during Na^(+)insertion and ***,Mn-FeS_(2)@BC delivers the longevity and stable Na^(+)storage capacity in both half and full cell ***,Mn-FeS_(2)@BC also displays excellen adaptability in a wider temperature *** work proposes new views into the deep regulation of electrochemical performance of transition metal anodes via intercalation chemistry and concave engineering.

关键词： FeS_(2) Intercalation chemistry Concave engineering Sodium capture

Tuning sodium wettability and pore tortuosity for superior sodium storage

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Rare Metals 2023年第12期42卷 4048-4059页

作者： Yao-Yao Xiao Yi-Hui liu Bing-Bing liu Zhen-Guo Qi You-Bin Zhang fu-sheng liu Guo-Hui Qin State Key Laboratory Base for Eco-Chemical Engineering College of Chemical EngineeringQingdao University of Science and TechnologyQingdao 266042China Shandong Synergetic Innovation Center of Ecological and Chemical Engineering Qingdao 266042China

Abundant FeS2 with high theoretical capacity is one of the promising anode candidates in sodium-ion batteries(SlBs),however,the uneven sodium deposition due to the poor interface compatibility and sluggish reaction kinetics because of the high activation barrier still plague its practical ***,we synthesized the ordered porous carbon matrix wrapped FeS2 nanoparticles(FeS_2@OCN)with high sodium wettability and low pore tortuosity to economically enhance the interface compatibility as well as to lower the energy barrier in *** synergistic effects of low tortuosity pores and strong sodium wettability homogenize the Na+flux distribution,bring the electron dislocation via the enrichment of edgenitrogen(Pyridinic N and Pyrrolic N),thus achieving the dendrite-free sodium deposition and dramatically enhanced reaction *** from exceptional structural/compositional/electronic merits,the resultant anode is endowed with exceptional structure stability,achieving long-term cycling stability of 451.9 mAh·g^(-1)after 1000cycles at 1 A·g^(-1)with specific capacity retention of 92.9%.Attenuated electrode tortuosity and high sodium wettability can corporately improve the interface compatibility and attenuate the activation barrier of the FeS_2 host and beyond.

关键词： FeS_2 Wettability Sodium capture Low tortuosity Charge transport

Structural,mechanical,and electronic properties of Zr-Te compounds from first-principles calculations

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Chinese Physics B 2020年第7期29卷 406-412页

作者： Peng Wang Ning-Chao Zhang Cheng-Lu Jiang fu-sheng liu Zheng-Tang liu Qi-Jun liu School of Electronic and Information Engineering Xi’an Technological UniversityXi’an 710021China School of Physical Science and Technology Key Laboratory of Advanced Technologies of MaterialsMinistry of EducationSouthwest Jiaotong UniversityChengdu 610031China State Key Laboratory of Solidification Processing Northwestern Polytechnical UniversityXi’an 710072China

The first-principles calculations based on density functional theory are used to obtain structural,mechanical,and electronic properties of Zr-Te *** optimized structural parameters are consistent with the available experimental *** calculated mechanical properties and formation energy show that the Zr-Te compounds are all mechanically and thermodynamically *** bulk modulus B,shear modulus G,Young’s modulus E,Debye temperatureΘD,and sound velocity vm are listed,which are positively correlated with the increasing of atomic fraction of *** behaviors of density of states of Zr-Te compounds are ***,the electronic properties are discussed to clarify the bonding characteristics of *** electronic characteristics demonstrate that the Zr-Te systems with different phases are both covalent and metallic.

关键词： Zr-Te compounds first-principles calculations mechanical properties

Research of detonation products of RDX/Al from the perspective of composition

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Defence Technology（防务技术） 2023年第6期24卷 31-45页

作者： Xing-han Li Zhi-cong Yi Qi-jun liu fu-sheng liu Ze-teng Zhang Shen-yuan Hou Xian-xu Zheng Xu Zhang Hong-bo Pei School of Physical Science and Technology Southwest Jiaotong UniversityChengdu610031China National Key Laboratory for Shock Wave and Detonation Physics Mianyang621900China

Aluminized explosives exhibit excellent performance because the oxidation of aluminum(Al)powders enhances the pressure and temperature of detonation ***,the equation of state(EOS)of detonation products has not been understood *** the present study,we conducted long-time tests(approximately 1 ms)of a metal rod driven by detonation products of RDX,RDX/Li F,and RDX/*** addition,we used laser velocimetry(PDV)to measure the freesurface velocity of the *** code DLCHEQ was successfully applied to the hydrodynamic program SSS to perform the roddriven test,and a novel method was established to study the EOS of detonation products from the perspective of *** reliability of DLCEHQ was validated by a small deviation(<10%)between the experimental rod free-surface velocity of RDX and the calculated results;the deviation was considerably less than that from the results obtained using the JWL EOS and ideal-gas *** endothermic process and the reaction of Al powders(Al+H_(2)O+NO+CO_(2)→CO+H_(2)+N_(2)+Al_(2)O_(3))were analyzed by calculating the rod free-surface velocity of RDX/Li F and RDX/Al,*** results of the present study demonstrated that the thermodynamic state of Al powders has notable influence on the EOS of aluminized detonation products,and the findings were compared with those of previous ***,the temperature equilibrium between Al powders and CHNO products is not always achieved,and the disequilibrium is more obvious when the reaction of Al powders is ***,the reaction rate of Al powders depends on pressure and Al ***,the endothermic process of Al powders has a high contribution to the decrease in the work ability of RDX/Al instead of the gasconsumption mechanism of the Al *** than half of the reaction heat of Al powders is used to heat itself,whereas the gas consumption during the reaction is negligible.

关键词： Aluminized explosive Detonation products EOS Rod-driven test Compositional evolution

Leveraging crystal symmetry for thermoelectric performance optimization in cubic GeSe

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Rare Metals 2024年第10期43卷 5332-5345页

作者： Yu-Geng Li Yong-Qiang liu Mo-Ran Wang Wen-Qing Yao Xiao-Huan Luo Tu Lyu Wei-Qin Ao Chao-Hua Zhang fu-sheng liu Li-Peng Hu College of Materials Science and Engineering Institute of Deep Earth Sciences and Green EnergyShenzhen Key Laboratory of Special Functional MaterialsGuangdong Provincial Key Laboratory of Deep Earth Sciences and Geothermal Energy Exploitation and UtilizationGuangdong Research Center for Interfacial Engineering of Functional MaterialsShenzhen UniversityShenzhen 518060China

In thermoelectrics,the manipulation of crystal symmetry is instrumental in optimizing the electrical and thermal transport *** this context,the present study explored the largely overlooked high-symmetry cubic GeSe,which presented larger band degeneracy than its widely studied medium-symmetry rhombohedral *** have successfully stabilized cubic Ge Se a ambient conditions through co-alloying with AgSnTe_(2)and *** incorporation of AgSnTe_(2)initiates the transition of GeSe from a low-symmetry orthorhombic to a mediumsymmetry rhombohedral phase,culminating in a highsymmetry cubic structure,underpinned by variation in chemical bonding *** this,the persistence of Ag_(2)Te precipitates impedes the total elimination of the residual orthorhombic phase due to the disparate chemical bonding mechanism between Ag_(2)Te and *** Bi into the rhombohedral-dominated(GeSe)_(0.7)(AgSnTe_(2))_(0.3)matrix leads to the dissolution of Ag_(2)Te precipitates,elimination of the residual orthorhombic phase,and the subsequent stabilization of the exclusive cubic *** to its orthorhombic counterpart,the cubic GeSe exhibits diminished bandgap and Ge vacancy formation energy,amplified band degeneracy,reduced sound velocity,intensified lattice anharmonicity and multiple phonon scattering centres engendering elevated carrier concentration and density-ofstates effective mass,alongside restrained lattice therma ***,a peak zT of 0.46 at 573 K is attained for cubic(Ge_(0.7)Bi_(0.3)Se)_(0.7)(AgSnTe_(2))_(0.3),signifying a ninefold increase relative to the initial orthorhombic Ge *** results illuminate the critical role of crystal symmetry manipulation in advancing the thermoelectric performance.

关键词： Thermoelectric GeSe Crystal symmetry High-entropy alloying Band degeneracy

Azobenzene Based Photo-responsive Mechanical Actuator Fabricated by Intermolecular H-bond Interaction

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Chinese Journal of Polymer Science 2021年第4期39卷 417-424,I0005页

作者： Chun-Yan Yu Jia-Hui Mu Yun-Lei fu Yun-Chao Zhang Ji-Shu Han Rui-Yang Zhao Jia Zhao Zi-Hao Wang Zhong-Cheng Zhao Wei-Jun Li fu-sheng liu State Key Laboratory Base of Eco-chemical Engineering College of Chemical EngineeringQingdao University of Science and TechnologyQingdao 266042China Taishan Scholar Advantage and Characteristic Discipline Team of Eco Chemical Process and Technology College of Chemistry and Molecular EngineeringQingdao University of Science and TechnologyQingdao 266042China State Key Laboratory Breeding Base of Green Chemistry Synthesis Technology College of Chemical EngineeringZhejiang University of TechnologyHangzhou 310014China

Photo-responsive mechanical actuator is a class of stimuli-responsive materials transferring light to mechanical energy through macroscopic *** fabricate photo-responsive mechanical actuator,soft polymeric materials crosslinked with functional bridging structures are *** interaction is a relatively common way to fabricate crosslinked materials due to its excellent self-assembly *** azobenzene and derivatives are ideal candidates of photo-responsive materials because of the unique photo-induced trans-cis ***,a new kind of crosslinked materials based on supramolecular interaction between 4,4'-dihydroxyazobenzene and chitosan is *** 355 nm irradiation,the macroscopic bending of polymeric materials occurs rapidly due to the photo-isomerization of 4,***,the photo-responsive mechanical actuator can also lift weight which is up to 200 times that of the actuator itself,and convert energy from light to mechanical work *** report suggests a new kind of photo-responsive actuator based on supramolecular interaction and may be helpful to contribute a theoretical basis to the design and synthesis of photo-responsive mechanical actuator suitable for large-scale manufacturing industrialization in future.

关键词： Photo-response Supramolecular interaction Mechanical actuator Azobenzene Energy conversion

Molecular docking-aided AIEgen design: concept, synthesis and applications

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Science China Chemistry 2024年第8期67卷 2614-2628页

作者： Jian-Qing Zhang Xiao-Yu Xu fu-sheng liu Shu-Qiang Cao Yu-Xin Gui Yi-Wen Su Xiao-Yu He Ji-Yuan Liang You-Quan Zou Department of Radiation and Medical Oncology Zhongnan Hospital of Wuhan UniversitySchool of Pharmaceutical SciencesWuhan UniversityWuhan 430071China Key Laboratory of Combinatorial Biosynthesis and Drug Discovery Ministry of EducationWuhan UniversityWuhan 430071China Tai Kang Center for Life and Medical Sciences Wuhan UniversityWuhan 430071China Department of Hepatobiliary Pancreatic SurgeryZhongnan Hospital of Wuhan UniversityWuhan 430071China

Aggregate-induced emission luminogens(AIEgens) have been widely used in biological imaging, chemical sensing, and disease treatments. The rational design and construction of AIEgens have received considerable research interests during the last few years. Herein, molecular docking-aided AIEgen design has been reasonably proposed and AIEgen TBQZY with excellent ~1O_(2) generation ability has been synthesized. The newly developed TBQZY could efficiently kill S. epidermidis and methicillinresistant S. epidermidis(MRSE) by tightly binding to bacteria and triggering the accumulation of ~1O_(2) in bacteria. TBQZY specifically regulated the immune system and polarized macrophages from M1 to M2 to accelerate the elimination of biofilm in vivo. In addition, healing acceleration was observed in chronic wounds treated with TBQZY, and side effects were ***, TBQZY had extraordinary potential for combating drug-resistant bacteria in the clinical setting. This research not only provided new concepts for the design of AIEgens, but also shed some lights on the discovery of drugs against drug-resistant bacteria.

关键词： AIEgen molecular docking drug-resistant bacteria biofilm chronic wounds healing

Phase transition of shocked water up to 6 GPa:Transmittance investigation

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Chinese Physics B 2021年第5期30卷 287-292页

作者： Lang Wu Yue-Hong Ren Wen-Qiang Liao Xi-Chen Huang fu-sheng liu Ming-Jian Zhang Yan-Yun Sun Key Laboratory of Advanced Technologies of Materials Ministry of Education of ChinaSchool of Physical Science and TechnologySouthwest Jiaotong UniversityChengdu 610031China Sichuan Provincial Key Laboratory(for Universities)of High Pressure Science and Technology Southwest Jiaotong UniversityChengdu 610031China

The phase transition behaviors of the shocked water are investigated by employing an optical transmittance in-situ detection *** on the light scattering theory and phase transformation kinetics,the phase transition mechanism of the water under multiple shocks is *** experimental data indicate that the evolution of the transmittance of the shocked water can be broadly divided into three stages:relaxation stage,decline stage,and recovery *** the early stage of the phase transition,the new phase particles began to form around the quartz/window *** should be mentioned that the water/ice phase boundary seems to move toward the liquid region in one experiment of this *** to the new phase core being much smaller than the wavelength of the incident light,the transmittance of the sample within the relaxation stage remains *** decline stage can be divided into the rapid descent stage and the slow descent stage in this work,which is considered as the different growth rates of the new phase particle under different shock *** recovery stage is attributed to the emergence of the new phase particles which are bigger than the critical ***,the influence of the size growth and the population growth of the new phase particles on the transmittance restrict each other,which may be responsible for the phenomenon that the transmittance curve does not return to the initial level.

关键词： phase transition shocked water multiple compresses transmittance scattering

An Improved Heuristic Recursive Strategy Based on Genetic Algorithm for the Strip Rectangular Packing Problem

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自动化学报 2007年第9期33卷 911-916页

作者： ZHANG De-fu CHEN sheng-Da liu Yan-Juan Department of Computer Science Xiamen University Xiamen 361005 P. Ft. China

与基因算法结合的改进启发式的递归的策略在这份报纸被介绍。第一，这个方法寻找一些矩形，它有一样的长度或宽度，到没有浪费空间，形成一些层，然后，计算留下包装顺序的高度使用启发式的递归的策略并且使用基因算法的进化能力减少高... 详细信息

与基因算法结合的改进启发式的递归的策略在这份报纸被介绍。第一，这个方法寻找一些矩形，它有一样的长度或宽度，到没有浪费空间，形成一些层，然后，计算留下包装顺序的高度使用启发式的递归的策略并且使用基因算法的进化能力减少高度。基准问题的几个班上的计算结果证明了介绍算法能与已知的进化启发规则竞争。它特别为大测试问题更好表现。

关键词：改良式启发式递归策略遗传算法矩形封装