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Thermal transport in lithium-ion battery: A micro perspective for thermal management

Frontiers of physics 2022年第1期17卷 143-153页

作者： Changqing Xiang Cheng-Wei wu wu-xing zhou Guofeng Xie Gang Zhang College of Information Science and Engineering Jishou UniversityJishou416000China School of Materials Science and Engineering&Hunan Provincial Key Laboratory of Advanced Materials for New Energy Storage and Conversion Hunan University of Science and TechnologyXiangtan411201China Institute of High Performance Computing A*STAR Singapore138632Singapore

In recent years, lithium ion (Li-ion) batteries have served as significant power sources in portable electronic devices and electric vehicles because of their high energy density and rate capability. There are growing concerns towards the safety of Li-ion batteries, in which thermal conductivities of anodes, cathodes, electrolytes and separator play key roles for determining the thermal energy transport in Li-ion battery. In this review, we summarize the state-of-the-art studies on the thermal conductivities of commonly used anodes, cathodes, electrolytes and separator in Li-ion batteries, including both theoretical and experimental reports. First, the thermal conductivities of anodes and cathodes are discussed, and the effects of delithiation degree and temperature of materials are also discussed. Then, we review the thermal conductivities of commonly used electrolytes, especially on solid electrolytes. Finally, the basic concept of interfacial thermal conductance and simulation methods are presented, as well as the interfacial thermal conductance between separator and cathodes. This perspective review would provide atomic perspective knowledge to understand thermal transport in Li-ion battery, which will be beneficial to the thermal management and temperature control in electrochemical energy storage devices.

关键词： lithium ion batteries thermal management phonon transport interfacial thermal transport amorphous materials

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A novel synthesis of 5-aryl-3-cyano-2-pyridones by using vinamidinium salts

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Chinese Chemical Letters 2009年第7期20卷 771-774页

作者： Xue Hui Zhang wu Zhong xing zhou Li Song Li Beijing Institute of Pharmacology and Toxicology Beijing 100850 China

A variety of vinamidinium salts were condensated with cyanoacetamide in refluxing methanol that contained sodium methoxide to produce 5-aryl-3-cyano-2-pyridones in good yield. Simple experimental conditions were used to prepare ten different 5-aryl-3- cyano-2-pyridones, four of which are new compounds.C 2009 Song Li. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

关键词： 5-Aryl-3-cyano-2-pyridones Vinamidinium salts Cyclization

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Enhanced thermoelectric properties in two-dimensional monolayer Si2BN by adsorbing halogen atoms

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Chinese Physics B 2021年第3期30卷 41-47页

作者： Cheng-Wei wu Changqing Xiang Hengyu Yang wu-xing zhou Guofeng Xie Baoli Ou Dan wu School of Materials Science and Engineering&Hunan Provincial Key Laboratory of Advanced Materials for New Energy Storage and Conversion Hunan University of Science and TechnologyXiangtan 411201China College of Information Science and Engineering Jishou UniversityJishou 416000China School of Physics and Electronic Science Changsha University of Science and TechnologyChangsha 410114China

Using the first principles calculation and Boltzmann transport theory, we study the thermoelectric properties of Si2BNadsorbing halogen atoms (Si2BN-4X, X = F, Cl, Br, and I). The results show that the adsorption of halogen atoms cansignificantly regulate the energy band structure and lattice thermal conductivity of Si2BN. Among them, Si2BN-4I has thebest thermoelectric performance, the figure of merit can reach 0.50 K at 300 K, which is about 16 times greater than that ofSi2BN. This is because the adsorption of iodine atoms not only significantly increases the Seebeck coefficient due to banddegeneracy, but also rapidly reduces the phonon thermal conductivity by enhancing phonon scattering. Our work proves theapplication potential of Si2BN-based crystals in the field of thermoelectricity and the effective method for metal crystals toopen bandgaps by adsorbing halogens.

关键词： density functional theory thermoelectric effects transport properties electronic structure

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Excellent thermoelectric performance in weak-coupling molecular junctions with electrode doping and electrochemical gating

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Science China(Physics,Mechanics & Astronomy) 2020年第7期63卷 78-88页

作者： Dan wu Xuan-Hao Cao Pin-Zhen Jia Yu-Jia Zeng Ye-Xin Feng Li-Ming Tang wu-xing zhou Ke-Qiu Chen Deparment of Applied Physics School of Physics and ElectronicsHunan University.Changsha 410082.China School of Materials Science and Engineering Hunan University of Science and Technology&Hunan Provincial Key Laboratory of Advanced Materials for New Energy Storage and ConversionXiangTan 411201China

Excellent thermoelectric performance in molecular junctions requires a high power factor, a low thermal conductance, and a maximum figure of merit(ZT) near the Fermi level. In the present work, we used density functional theory in combination with a nonequilibrium Green’s function to investigate the thermoelectric performance of carbon chain-graphene junctions with both strong-coupling and weak-coupling contact between the electrodes and the molecules. The results revealed that a room temperature ZT of 4 could be obtained for the weak-coupling molecular junction, approximately one order of magnitude higher than that reached by the strong-coupling junction. The reason for this is that strong interfacial scattering suppresses most of the phonon modes in weak-coupling systems, resulting in ultralow phonon thermal conductance. The influence of electrode width,electrode doping, and electrochemical gating on the thermoelectric performance of the weak-coupling system was also investigated, and the results revealed that an excellent thermoelectric performance can be obtained near the Fermi level.

关键词： thermoelectric molecular junctions weak-coupling electrochemical gating density functional theory

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Nanoscale thermal transport: Theoretical method and application

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Chinese Physics B 2018年第3期27卷 43-59页

作者： Yu-Jia Zeng Yue-Yang Liu wu-xing zhou Ke-Qiu Chen Department of Applied Physics School of Physics and Electronics Hunan University Changsha 410082 China

With the size reduction of nanoscale electronic devices, the heat generated by the unit area in integrated circuits will be increasing exponentially, and consequently the thermal management in these devices is a very important issue. In addition, the heat generated by the electronic devices mostly diffuses to the air in the form of waste heat, which makes the thermoelectric energy conversion also an important issue for nowadays. In recent years, the thermal transport properties in nanoscale systems have attracted increasing attention in both experiments and theoretical calculations. In this review, we will discuss various theoretical simulation methods for investigating thermal transport properties and take a glance at several interesting thermal transport phenomena in nanoscale systems. Our emphasizes will lie on the advantage and limitation of calculational method, and the application of nanoscale thermal transport and thermoelectric property.

关键词： thermal transport thermoelectric materials nanostructure

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Ultra-low thermal conductivity of roughened silicon nanowires:Role of phonon-surface bond order imperfection scattering

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Chinese Physics B 2020年第8期29卷 102-107页

作者： Heng-Yu Yang Ya-Li Chen wu-xing zhou Guo-Feng Xie Ning Xu School of Materials Science and Engineering Hunan University of Science and TechnologyXiangtan 411201China Hunan Provincial Key Laboratory of Advanced Materials for New Energy Storage and Conversion Xiangtan 411201China School of Physics and Optoelectronics Xiangtan UniversityXiangtan 411105China Deparment of Physics Yancheng Institute of TechnologyYancheng 224051China

The ultra-low thermal conductivity of roughened silicon nanowires(SiNWs)can not be explained by the classical phonon-surface scattering *** there have been several efforts at developing theories of phonon-surface scattering to interpret it,but the underlying reason is still *** consider that the bond order loss and correlative bond hardening on the surface of roughened SiNWs will deeply influence the thermal transport because of their ultra-high surface-to-volume *** combining this mechanism with the phonon Boltzmann transport equation,we explicate that the suppression of high-frequency phonons results in the obvious reduction of thermal conductivity of roughened ***,we verify that the roughness amplitude has more remarkable influence on thermal conductivity of SiNWs than the roughness correlation length,and the surface-to-volume ratio is a nearly universal gauge for thermal conductivity of roughened SiNWs.

关键词： thermal conductivity silicon nanowires bond order imperfections phonon-surface scattering

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Simulations of monolayer SiC transistors with metallic 1T-phase MoS_(2) contact for high performance application

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Chinese Physics B 2021年第11期30卷 495-500页

作者： Hai-Qing Xie Dan wu Xiao-Qing Deng Zhi-Qiang Fan wu-xing zhou Chang-Qing Xiang Yue-Yang Liu Hunan Provincial Key Laboratory of Flexible Electronic Materials Genome Engineering School of Physics and Electronic ScienceChangsha University of Science and TechnologyChangsha 410114China School of Materials Science and Engineering&Hunan Provincial Key Laboratory of Advanced Materials for New Energy Storage and Conversion Hunan University of Science and TechnologyXiangtan 411201China College of Information Science and Engineering Jishou UniversityJishou 416000China State Key Laboratory for Superlattices and Microstructures Institute of SemiconductorsChinese Academy of SciencesBeijing 100083China

We preform a first-principles study of performance of 5 nm double-gated(DG)Schottky-barrier field effect transistors(SBFETs)based on two-dimensional SiC with monolayer or bilayer metallic 1T-phase MoS_(2) *** of the wide bandgap of SiC,the corresponding DG SBFETs can weaken the short channel *** calculated transfer characteristics also meet the standard of the high performance transistor summarized by international technology road-map for ***,the bilayer metallic 1T-phase MoS_(2) contacts in three stacking structures all can further raise the ON-state currents of DG SiC SBFETs in varying *** above results are helpful and instructive for design of short channel transistors in the future.

关键词： Schottky-barrier field effect transistor SiC band structure short channel effect

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Direct, real-time PCR （MethyLight） assay for methylation of O6-methylguanine-DNA methyltransferase promoter in glioma

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Chinese Medical Journal 2009年第11期122卷 1342-1345页

作者： CHEN Gong wu xing YAO Yu zhou Liang-fu MAO Ying Department of Neurosurgery Huashan Hospital Fudan University Shanghai 200040 China

O6-Methylguanine-DNA methyltransferase （MGMT） is a cellular DNA repair protein that rapidly reverses alkylation （e.g. methylation） at the O6 position of guanine, thereby neutralizing the cytotoxic effects of alkylating agent therapy such as temozolomide （TMZ） and carmustine. It has been shown that epigenetic silencing of the MGMT gene by promoter methylation shuts down gene transcription and reflects a common alteration in primary human tumors leading to MGMT deficiency. Epigenetic silencing of the MGMT gene has been shown to correlate with improved survival in several studies of glioma patients treated with the alkylating agent therapy and has been substantiated in two clinical trials.

关键词： O6-methylguanine-DNA-methyltransferase real-time PCR methylation-specific PCR glioma drug resistance

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Separation of Dopamine and Epinephrine by a Novel Electrophoresis Technique with Nafion Membrane as Separation Column

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wuhan University Journal of Natural Sciences 2004年第1期9卷 102-104页

作者： FangCheng wuBing-liang Zhangwu-ming zhouxing-yao CollegeofChemistryandMolecularSciences WuhanUniversityWuhan430072HubeiChina

A novel electrophoresis technique, in which a strip of perflurosulfonic-acid (nafion 117) membrane was used to replace the conventional separation column and liquid buffer solution within, was developed and employed to separate the mixture of dopamine and epinephrine under a low separation voltage of 100 V with quadruple pulses amperometry detection. It was showed that the so-called Nafion membrane electrophoresis could be one of very simple and easy method and has the potentiality to be used to separate and analyze some small organic biologic molecules. Key words nafion membrane - electrophoresis - electrochemical detector - dopamine - epinephrine CLC number O 657. 7 Foundation item: Support by the Foundation of Electroanalytical Chemistry Open Lab (203231510), Changchum, China.Biography: Fang Cheng (1971-), male, Lecture, Ph. D, research direction: Electroanalysis.

关键词： nafion membrane electrophoresis electrochemical detector dopamine epinephrine

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Stress effect on lattice thermal conductivity of anode material NiNB_(2)O_(6)for lithium-ion batteries

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Chinese Physics B 2023年第5期32卷 43-48页

作者：陈奥童话吴成伟谢国锋谢忠祥向长青周五星 School of Materials Science and Engineering&Hunan Provincial Key Laboratory of Advanced Materials for New Energy Storage and Conversion Hunan University of Science and TechnologyXiangtan 411201China School of Science Hunan Institute of TechnologyHengyang 421002China College of Information Science and Engineering Jishou UniversityJishou 416000China

The thermal transport properties of NiNB_(2)O_(6)as anode material for lithium-ion battery and the effect of strain were studied by machine learning interatomic potential combined with Boltzmann transport *** results show that the lattice thermal conductivity of NiNB_(2)O_(6)along the three crystal directions[100],[010],and[001]are 0.947 W·m^(-1)·K^(-1),0.727 W·m^(-1)·K^(-1),and 0.465 W·m^(-1)·K^(-1),respectively,indicating the anisotropy of the lattice thermal conductivity of NiNB_(2)O_(6).This anisotropy of the lattice thermal conductivity stems from the significant difference of phonon group velocities in different crystal directions of NiNB_(2)O_(6).When the tensile strain is applied along the[001]crystal direction,the lattice thermal conductivity in all three directions ***,when the compressive strain is applied,the lattice thermal conductivity in the[100]and[010]crystal directions is increased,while the lattice thermal conductivity in the[001]crystal direction is abnormally reduced due to the significant inhibition of compressive strain on the group *** indicate that the anisotropy of thermal conductivity of NiNB_(2)O_(6)can be enhanced by the compressive strain,and reduced by the tensile strain.

关键词： nickel niobate lattice thermal conductivity uniaxial strain machine learning potential

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