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Tuning the solution structure of electrolyte for optimal solid-electrolyte-interphase formation in high-voltage lithium metal batteries

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Journal of Energy Chemistry 2021年第9期30卷 178-185页

作者： Juner Chen Tingyu Liu Lina Gao Yumin Qian Yaqin Liu Xueqian Kong Center for Chemistry of High-Performance&Novel Materials Department of ChemistryZhejiang UniversityHangzhou 310027China Key Laboratory of 3D Micro/Nano Fabrication and Characterization of Zhejiang Province School of EngineeringWestlake University18 Shilongshan RoadHangzhou 310024China Institute of Advanced Technology Westlake Institute for Advanced Study18 Shilongshan RoadHangzhou 310024China Key laboratory of advanced optoelectronic quantum architecture and measurement ministry of educationSchool of PhysicsBeijing Institute of Technology100081 BeijingChina Department of Chemistry Zhejiang UniversityHangzhou 310027ZhejiangChina

The continuous reduction of electrolytes by Li metal leads to a poor lifespan of lithium metal batteries(LMBs). Low Coulombic efficiency(CE) and safety concern due to dendrite growth are the challenging issues for LMB electrolyte design. Novel electrolytes such as highly concentrated electrolytes(HCEs) have been proposed for improving interphase stability. However, this strategy is currently limited for high cost due to the use of a large amount of lithium salts as well as their high viscosity, reduced ion mobility, and poor wettability. In this work, we propose a new type of electrolyte having a moderate concentration. The electrolyte has the advantage of HCEs as the anion is preferentially reduced to form inorganic solidelectrolyte-interphase(SEI). Such optimization has been confirmed through combined spectroscopic and electrochemical characterizations and supported with the first-principle molecular dynamics simulation. We have shown the intrinsic connections between solution structure and their electrochemical stability. The 2.0 M LiDFOB/PC electrolyte, as predicted by our characterizations and simulations, allows stable charge–discharge of LNMO|Li cells at 5C for more than 1500 cycles. The 2.0 M electrolyte generates a dense layer of SEI containing fluoro-oxoborates, Li_(3)BO_(3), LiF, Li_(2)CO_(3), and some organic species effectively passivating the lithium metal, as confirmed by electron microscopy, X-ray photoelectron spectroscopy,and solid-state nuclear magnetic resonance.

关键词： Electrolyte solution structure Li metal battery First principle molecular dynamics Solid-electrolyte-interphase

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Effect of polymer solution structure on displacement efficiency

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Petroleum Science 2012年第2期9卷 230-235页

作者： Shi Leiting Chen Lei Ye Zhongbin Zhou Wei Zhang Jian Yang Jie Jin Jianbo State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation Southwest Petroleum UniversityChengduSichuan 610500China Research Center of CNOOC Beijing 100027China First Oil Production Plant of Henan Branch Corporation of Sinopec NanyangHenan 474780China

In this paper, a series of experiments, including atomic force microscope （AFM）, environmental scanning electron microscope （ESEM）, and core displacement tests were conducted to investigate the effect of polymer solution structure on solution properties and oil displacement efficiency. The results show that in the HPAM solution polymer coils were formed and then aggregated into a loose structure, while the HAP2010 solution formed a strong network structure, which would significantly improve the solution viscosity and flow resistance so as to upgrade the capacity of piston-like oil displacement in highly permeable porous media. Meanwhile, the retention of the HAP2010 solution at pore throats were also enhanced, which could reduce water production during subsequent water flooding and enlarge the swept volume during polymer flooding. Therefore, enhancing the interaction among polymer molecules is an effective way to improve the displacement efficiency of polymer solutions in heavy oil reservoirs with high permeability.

关键词： Polymer solution structure loosely-aggregated structure network structure displacement efficiency

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solution structure and dynamics of RKIP

Solution structure and dynamics of RKIP

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第四届中国结构生物学学术讨论会

作者： Chenyun Guo Donghai Lin Department of Chemical Biology College of Chemistry and Chemical Engineering Xiamen University

Raf-1 kinase inhibitor protein（RKIP） plays a pivotal role in modulating multiple signaling networks. RKIP is a bifunctional inhibitor, which cross modulates MAPK and GPCR signaling. The switch is triggered by the phosphorylation of the RKIP on serine 153.In order to gain insights on the molecular mechanism and structural basis of RKIP, we determined its solution structure and studied the backbone dynamics of human RKIP. The solution structure of human RKIP mainly comprises two sets of antiparallel-sheets. The NMR dynamics analysis discloses that the overall structure of human RKIP is rigid, while residues located near the ligand-binding pocket show conformational exchange on the microsecond-to-millisecond time scale. This work provides structural and dynamic basis for explanation the biological function of human RKIP.

关键词： NMR resonance assignments RKIP solution structure dynamics

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solution structure of a L-Phe Mutant of Conotoxin mr12

Solution Structure of a L-Phe Mutant of Conotoxin mr12

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第五届全国化学生物学学术会议

作者： Feijuan Huang Weihong Du~* Department of Chemistry,Renmin University of China,Beijing,100872

＜正＞Post-translational isomerization of L-amino acid to D-amino acid is a subtle modification in native conotoxins.The amino acid triad,what contains the D-amino acid（Ser-D-Phe-Trp）motif, has been termed conophan ... 详细信息

关键词： conotoxin mr12 mutant L-amino acid NMR solution structure

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solution structure determination of Adenylate kinase 1

Solution structure determination of Adenylate kinase 1

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第八届全国化学生物学学术会议

作者： Chenyun Guo Donghai Lin Department of Chemical Biology College of Chemistry and Chemical EngineeringXiamen University

＜正＞Adenylate kinases are small monomeric enzymes which widely exist in a variety of organisms,from bacteria to mammals.AK1 mainly exists in more energy consuming organs.AK1 plays a crucial role in many processes su... 详细信息

关键词： NMR resonance assignments AK1 solution structure

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solution structure determination of Adenylate kinase 1

Solution structure determination of Adenylate kinase 1

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第四届中国结构生物学学术讨论会

作者： Chenyun Guo Donghai Lin Department of Chemical Biology College of Chemistry and Chemical Engineering Xiamen University

Adenylate kinases are small monomeric enzymes which widely exist in a variety of organisms, from bacteria to mammals. AK1 mainly exists in more energy consuming organs. AK1 plays a crucial role in many processes such as neuronal maturation and regeneration, gating of ABC transporter CFTR, rapid proliferation of the tumor, myocardial energetic homeostasis and phosphotransfer network. Here, we try to determine the solution structure of hAK1 by multidimensional heteronuclear NMR techniques. We prepared 13 C and 15 N labeled hAK1 protein samples and carried out a series of 2D and 3D NMR experiments. The 2D 1H-15 N HSQC spectrum of AK1 is well-dispersed, suggesting that the protein adopts a well-defined three-dimensional structure. Ninety-seven percent of all backbone 1H, 15 N, 13 C resonances were assigned for all non-proline residues. Eighty-three percent of side-chain resonance assignments were completed except aromatic atoms. Chemical shifts were deposited in the BioMagResBank under the access number BMRB 18133. We are now optimizing the solution structure of hAK1.The preliminary result shows that hAK1 is composed of twelve helixes（7-10, 26-36, 46-49, 57-61, 65-68, 74-89, 104-113, 127-137, 148-162, 166-172, 184-195） and five β-strands（14-19, 41-43, 94-98, 119-124, 175-179）,which is in accordance with the secondary structure prediction of hAK1 and similar with the three-dimensianonal structures of AK1 family.Our work lays the essential basis for the further structure determination of hAK1.

关键词： NMR resonance assignments AK1 solution structure

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NMR Analysis of the structure of Leucine Enkephalin in solution

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Tsinghua Science and Technology 1998年第3期3卷 59-61页

作者：罗雪春涂光忠张日清赵南明

To investigate the interaction between membranes and polypeptides, the structure of the polypeptide must be known first. Enkephalin, a natural ligand for opiate receptors is composed of the pentapeptides H 2N Tyr Gly Gly Phe Met OH and H 2N Tyr Gly Gly Phe Leu OH. Two dimensional 1 H NMR techniques can be used to determine the structure of Leucine Enkephalin in solution and to build a foundation for research on the interaction between Enkephalin and the membrane. Complete proton resonance assignments were obtained using 2 D COSY, TOCSY, and NOESY techniques. 

关键词： D NMR solution structure Leucine Enkephlin

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Modelling the 3D structure of PEDOT:PSS Supramolecular Assembly in Aqueous Dispersion Based on SAXS with Synchrotron Light

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Chinese Journal of Polymer Science 2023年第8期41卷 1298-1304,I0011页

作者： Rui-Ke Zou Guang-Feng Liu Gui-Xiang Chen Xin Li Ze-Kun Zhou Zhen Liu Peng Zhang PCFM Lab School of Materials Science and EngineeringSun Yat-sen UniversityGuangzhou 510275China National Facility for Protein Science in Shanghai Zhangjiang LaboratoryShanghai Advanced Research InstituteChinese Academy of SciencesShanghai 201204China

In this work,we study the poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate)(PEDOT:PSS)structure in aqueous dispersion with small-angle X-ray scattering(SAXS).In-depth structure analysis is achieved based on a set of complementary and sophisticated algorithms,which provide not only shape and packing of chains but also 3D structure of the colloids.The structure information of the PEDOT chain was extracted from the well-known Guinier,Porod and pair distance distribution function(PDDF)analysis of the SAXS data,while the 3D modelling was achieved with the DAMMIF and DAMAVER programs in ATSAS software package.To the best of our knowledge,we first establish the 3D model of the PEDOT:PSS colloids’structure that will help people to understand the supramolecular assembly in aqueous dispersion,which sheds light on the solution structure study of polymers that are widely used in daily life.

关键词： PEDOT:PSS solution structure SAXS 3D modelling

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Two-Dimensional Riemann Problems:Transonic Shock Waves and Free Boundary Problems

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Communications on Applied Mathematics and Computation 2023年第3期5卷 1015-1052页

作者： Gui-Qiang G.Chen Oxford Centre for Nonlinear PDE Mathematical InstituteUniversity of OxfordOxford OX26GGUK

We are concerned with global solutions of multidimensional(M-D)Riemann problems for nonlinear hyperbolic systems of conservation laws,focusing on their global configurations and structures.We present some recent developments in the rigorous analysis of two-dimensional(2-D)Riemann problems involving transonic shock waves through several prototypes of hyperbolic systems of conservation laws and discuss some further M-D Riemann problems and related problems for nonlinear partial differential equations.In particular,we present four different 2-D Riemann problems through these prototypes of hyperbolic systems and show how these Riemann problems can be reformulated/solved as free boundary problems with transonic shock waves as free boundaries for the corresponding nonlinear conservation laws of mixed elliptic-hyperbolic type and related nonlinear partial differential equations.

关键词： Riemann problems Two-dimensional(2-D) Transonic shocks solution structure Free boundary problems Mixed elliptic-hyperbolic type Global configurations Large-time asymptotics Global attractors Multidimensional(M-D) Shock capturing methods

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DNA binding mechanism of WhiB4 from Mycobacterium tuberculosis

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Magnetic Resonance Letters 2022年第1期2卷 17-27,I0002页

作者： Qiran Zhai Bo Duan Chen Lin Jun Liu Lu Zhang Bin Xia Beijing Nuclear Magnetic Resonance Center College of Chemistry and Molecular EngineeringSchool of Life SciencesPeking UniversityBeijing100871China State Key Laboratory of Genetic Engineering Institute of GeneticsSchool of Life ScienceFudan UniversityShanghai200433China Department of Molecular Genetics University of TorontoTorontoOntarioM5G 1M1Canada

Mycobacterium tuberculosis(Mtb),the pathogen of tuberculosis,has latently infected about one-third of the world's population and may lead to severe clinical symptoms and death.The WhiB4 protein,a transcription factor,plays a crucial role in the survival and pathology of Mtb.WhiB4 leads to the condensation of mycobacterial nucleoids and regulates the expression of genes involved in central metabolism,respiration,and maintaining redox homeostasis.Here,we report the solution structure of reduced apo-WhiB4 monomer,which consists of an unstructured N-terminal domain with four cysteine residues and a helix-turnhelix C-terminal domain that plays a major role in DNA binding.The C-terminal domain of WhiB4 binds DNA at the minor groove,with five positively charged lysine/arginine residues contacting DNA sugar-phosphate backbones through electrostatic interactions.AT-rich DNA sequences with narrower minor grooves are more preferred by WhiB4.The binding affinity of a single C-terminal domain of WhiB4 is weak.When oxidized,WhiB4 can form dimers and oligomers in different forms through disulfide bonds,which should significantly enhance its DNA binding ability through multivalent effect and change the local structure of target genes and influence their transcription.These structural features form the basis for WhiB4 to function as a redox-sensitive transcription factor in Mtb.

关键词： WhiB4 Mycobacterium tuberculosis solution structure DNA binding mechanism

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