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A Cross-linked Polyethylene with Recyclability and Mechanical Robustness Enabled by Establishment of Multiple hydrogen bonds Network via Reactive Melt Blending

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Chinese Journal of Polymer Science 2023年第7期41卷 1104-1114页

作者： Hong-Da Mao Ting-Ting Zhang Zhen-You Guo Dong-Yu Bai Jie Wang Hao Xiu Qiang Fu College of Polymer Science and Engineering State Key Laboratory of Polymer Materials EngineeringSichuan UniversityChengdu610065China Chongqing University Key Laboratory of Micro/Nano Materials Engineering and Technology Chongqing University of Arts and SciencesChongqing402160China Hubei Huifu Nanomaterial Co. LTD.Yichang443007China

Physical cross-linking by hydrogen-bonds (H-bonds), providing a good combination of application properties of thermosets and processability of thermoplastics, is a potential strategy to resolve the recycling problem of traditional chemically cross-linked polyethylene. However, ureidopyrimidone (UPy), the most widely used H-bonding motif, is unfavorable for large-scale industrial application due to its poor thermal stability. In this work, H-bonds cross-linked polyethylene was successfully prepared by reactive melt blending maleic anhydride grafted polyethylene (PE-g-MAH) with 3-amino-1,2,4-triazole (ATA) to form amide triazole ring-carboxylic acid units. Triazole ring can easily generate multiple H-bonds with carboxylic acid and amide. More importantly, these units are more thermal stable than UPy due to the absence of unstable urea group of UPy. The introduction of H-bonds cross-linking leads to an obvious improvement in mechanical properties and creep resistance and a good maintain in thermal properties and recyclability. Furthermore, the reinforcement effect monotonically improves with increasing the density of H-bonds. The obtained good properties are mainly attributed to largely enhanced interchain interactions induced by H-bonds cross-linking and intrinsic reversibility of H-bonds. This work develops a novel way for the simple fabrication of H-bonds cross-linked PE with high performance through reactive melt blending.

关键词： Cross-linked polyethylene hydrogen bonds Recyclability

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Considerable molecular interactions enable robust electrochemical properties:hydrogen bonds in lithium-ion batteries

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Science China Chemistry 2023年第7期66卷 1905-1923页

作者： Dan Duan Xiaohan Cai Cong Ma Zongxi Lin Yao Wang Jianwei Nai Tiefeng Liu Jianmin Luo Yujing Liu Xinyong Tao College of Materials Science and Engineering Zhejiang University of TechnologyHangzhou 310014China

Lithium-ion batteries(LIBs)have been in a dominant position in the new energy industry because of their excellent comprehensive *** performance of LIBs highly depends on the microstructures of the materials that constitute ***,the relatively“weak”molecular interactions instead of the common-discussed strong chemical-bonding always affect the structures and the consequent properties of the components in *** a typical example,the hydrogen bonds,which widely exist inside LIBs,greatly improved the mechanical strength,lithium ion(Li^(+))transport rate and the intrinsic stabilities towards boosting performance of *** review starts from the interaction force between molecules,and especially summarizes the correlation between the formation of hydrogen bonds and the properties of the typical components in LIBs(cathode,anode,electrolyte,separator).In addition,how the formation of hydrogen bonds affects the performance of LIBs components is ***,the strategies of combining hydrogen bonds with LIBs components in the future are prospected,which provide guidance for the rational design of high-performance LIBs.

关键词： hydrogen bonds lithium-ion batteries electrochemical performance

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Syntheses and Crystal Structures of Two 3D Zinc(II) Compounds Involving Coordination and hydrogen bonds

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Chinese Journal of Structural Chemistry 2006年第5期25卷 527-532页

作者： CHEN Bai-Quan HAN Lei WU Ben-Lai WU Ming-Yan HUANG You-Gui HONG Mao-Chun State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter The Chinese Academy of Sciences Fuzhou Fujian 350002 China Graduate School of the Chinese Academy of Sciences Beijing 100039 China

Two zinc（Ⅱ） compounds, [Zn（L）（H2O）2]n 1 and [Zn（4,4＇-bpy）（H2O）4]（L） 2 （H2L = trans,trans-1,3 butadiene 1,4-dicarboxylic acid）, were synthesized by hydrothermal methods and characterized by single-crystal X-ray diffraction analyses. Compound 1 crystallizes in monoclinic, space group C2/c with a=15.4970（16）, b = 5.4976（6）, c = 10.7113（12） A, β=96.298（6）°, C6H8O6Zn, Mr = 241.50, V = 907.06（17） A^3, Z = 4, D, = 1.768 g/cm^3, F（000） = 488,μ = 2.703 mm^-1, S = 1.060, the final R = 0.0256 and wR = 0.0660 for 968 observed reflections with Ⅰ 〉 2σ（Ⅰ）. Compound 2 crystallizes in triclinic, space group P1^- with a = 6.915（2）, b = 7.166（2）, c = 10.363（3） A, α = 73.250（4）, β = 84.429（4）, γ = 61.605（3）°, C16H2ON2O8Zn, Mr = 433.70, V = 432.1 （2） A^3, Z = 1, D, = 1.667 g/cm^3, F（000） = 224 and μ= 1.471 mm^-1, S = 1.118, the final R = 0.0486 and wR = 0.1077 for 1352 observed reflections with Ⅰ〉 2σ（Ⅰ）. Upon using the assembly strategy of combination of coordination polymer chains with intermolecular hydrogen bonds, three-dimensional frameworks of complexes 1 and 2 were formed.

关键词： Zn(Ⅱ) coordination polymer hydrogen bonds crystal structure

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Ab initio path-integral molecular dynamics and the quantum nature of hydrogen bonds

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Chinese Physics B 2016年第1期25卷 230-237页

作者：冯页新陈基李新征王恩哥 International Center for Quantum Materials and School of Physics Peking UniversityBeijing 100871China School of Physics Peking UniversityBeijing 100871China Collaborative Innovation Center of Quantum Matter Beijing 100871China

The hydrogen bond （HB） is an important type of intermolecular interaction, which is generally weak, ubiquitous, and essential to life on earth. The small mass of hydrogen means that many properties of HBs are quantum mechanical in nature. In recent years, because of the development of computer simulation methods and computational power, the influence of nuclear quantum effects （NQEs） on the structural and energetic properties of some hydrogen bonded systems has been intensively studied. Here, we present a review of these studies by focussing on the explanation of the principles underlying the simulation methods, i.e., the ab initio path-integral molecular dynamics. Its extension in combination with the thermodynamic integration method for the calculation of free energies will also be introduced. We use two examples to show how this influence of NQEs in realistic systems is simulated in practice.

关键词： ab initio calculations isotope molecular dynamics hydrogen bonds

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Synthesis and Crystal Structure of a Three-dimensional Manganese(Ⅱ)Complex Constructed via Covalent and hydrogen bonds

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Chinese Journal of Structural Chemistry 2003年第1期22卷 50-54页

作者： WANGRui－Hu ChenLi－Hua 等 StateKeyLaboratoryofStructuralChemistry FujianInstituteofResearchontheStructureofMatteTheCineseAcademyofSciencesFuzhouFujian350002China JianouInstituteofEnvironmentsupervisi

The assembly of 1,4-benzenedicarboxylic acid (H2bdc), 4,4?bipyridine (4,4?bipy), trimethyltin chloride and MnBr24H2O in hydrothermal conditions gave rise to a hydrogen-bonded three-dimensional complex {[Mn(4,4?bipy)4H2O](bdc)}n which has been characterized by single- crystal X-ray diffraction. The complex crystallizes in the monoclinic system, space group P2/n with a = 7.0001(2), b = 11.5540(3), c = 11.4192(1) ? = 101.754(2)? V = 904.21(4) 3, Z = 2, C18H20MnN2O8, Mr = 447.30, Dc = 1.643 g/cm3, F(000) = 462 and m(MoK? = 0.783 mm-1. The final R and wR are 0.0499 and 0.1301, respectively for 1335 observed reflections with I ≥ 2(I). The Mn (Ⅱ) is six-coordinated in a distorted octahedral geometry. 4,4?Bipyridine in a m-bridge mode links [Mn(H2O)4]2+ into a linear cation chain. bdc acts as a counter anion and links the linear chains into a three-dimensional structure through hydrogen bonds.

关键词： manganese (Ⅱ) complex crystal structure synthesis hydrogen bonds

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New Supramolecular Complex Assembled through hydrogen bonds. Crystal Structure of Co(PMBP-tsc)_2 ·2DMF·2H_2O

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Chinese Journal of Chemistry 2002年第3期20卷 286-291页

作者：刘浪贾殿赠乔永民郁开北 Institute of Applied Chemistry Xinjiang University Urumqi Xinjiang 830046 China Chengdu Institute of Organic Chemistry Chinese Academy of Sciences Chengdu Sichuan 610012 China

The structure of the complex [Co(PMBP-tsc)_2·2DMF·2H_2O] (PMBP-tsc =1-phenyl-3-methyl-4-benzoylpyrazol-5-one-thiosemicarbazone) has been determined by X-raycrystallography. It crystallizes in the orthorhombic system, space group Pna2_1, with latticeparameters a = 2.1170(3) nm, b = 1.2780(10) nm, c = 1.8956(2) nm, V = 4.5258(9) nm^3 and Z = 4. Thestructure shows that Co^(2+) in the complex is hexa-coordinated with a distorted octahedralcoordination sphere. The water molecules bridge the adjacent stacks through hydrogen bonds and leadto supramolecular formation with three-dimensional network structure.

关键词： cobalt(Ⅱ) compound crystal structure supramolecule hydrogen bonds

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Theoretical Study of Structure, Energetic, hydrogen bonds Strength and Intramolecular Proton Transfer of 2-（2-R （R=OH, NH2, SH） Phenyl （or Pyridyl）） Benzoxazoles （or Benzothiazoles）

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Chinese Journal of Chemistry 2011年第4期29卷 650-654页

作者：易平贵彭洪亮汪朝旭于贤勇李筱芳梁永宏 Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education Hunan Province College Key Laboratory of QSAR/QSPR School of Chemistry and Chemical Engineering Hunan University of Science and Technology Xiangtan Hunan 411201 China

The ground- and excited-state intramolecular proton transfer processes of 2-（2-R （R=OH, NH2, SH） phenyl （or pyridyl）） benzoxazoles （or benzothiazoles） are investigated by the DFT methods. The calculated results indicate that in the ground state there is a high correlation （R=0.9950） between the proton transfer barrier and the intramolecular hydrogen bonds （IMHB） strength. The increase of the strength of IMHB in the proton transfer processes leads to a larger barrier contributions. Intramolecular proton transfer process pathway is along with the minimal difference of change value in the IMHB angle. In the excited-state, there is a similar relationship between the IMHB and the bartier.

关键词： density functional calculations intramolecular proton transfer hydrogen bonds benzoxazole benzothiazole

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[Na(DB18-C-6)(H2O)2][Na(DB18-C-6)(SCN)2]：Two-Di-mensional Network Complex Assembled by π-π Stacking Interactios,hydrogen bonds and Electrostatic Interactions

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Chinese Journal of Chemistry 2002年第5期20卷 424-426页

作者： De‐Zhong Zhu Xing‐Min Song Jian‐Min Dou Ying Liu Da‐Qi Wang Department of Chemistry Liaocheng Teacher's College Liaocheng 252000

A novel two‐dimensional network dibenzo‐18‐crown‐6 (DB18‐C6) complex: [Na (DB18‐C‐6) (H 2 O) 2 ] [Na (DB18‐C‐6) (SCN) 2 ] has been isolated and characterized by elemental, IR and X‐ray diffraction analysis. The crystal structure belongs to monoclinic, space group P 2 1 /c with cell dimensions a = 1.06178(7), b = 1.40243(8), c = 3.03496(19) nm, β = 90.4220(10)°, V = 4.5292(5) nm 3 , Z=4, D calcd =1.351 g/ cm 3 , F (000) = 1936, R 1 = 0.0369, wR 2 = 0.0821. The most interesting feature in this structure is that complex cation and complex anion form a two‐dimensional network via τ‐τ stacking interactions, hydrogen bonds and electrostatic interactions.

关键词： τ‐τ stacking interactions hydrogen bonds crown ether DB18‐crown‐6 crystal structure

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hydrogen bonds Sites of Amylose or Amylopectin from Starch at the ONION Level (B3LYP/6-311++G [d, p]: AM1)

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Computational Chemistry 2021年第1期9卷 85-96页

作者： Ablé Anoh Valentin N’Guessan Boka Robert Bamba El Hadji Sawaliho Laboratoire de Constitution et de Réaction de la Matière UFR SSMT Université Félix Houphou&#235t-Boigny Abidjan C&#244te d’Ivoire

The research aims to help reduce the enormous post-harvest losses of rice or bananas in Cote d’Ivoire. It focuses on the breakdown mechanism of their starch. This process contributes to their decay. This study wants to elucidate it;to do this, it analyzes the tetra or penta saccharide reactions with the water or dioxide carbon. It calculates the geometric, energetic and spectroscopic parameters at the ONIOM level (B3LYP/6-311++G [d, p]: AM1). These quantities allow establishing that oxygen represents the privileged hydrogen bond (HB) site for amylose with four or five D-glucose building blocks. They suggest and are respectively those of amylopectin when the latter consists of four and five D-glucose synthons. They prove that amylose deteriorates before it;the degradation of starch begins with its alteration into disaccharides. It continues with that of amylopectin into tri or tetra-saccharides with four or five building blocks.

关键词： hydrogen bonds Glucose Amylose Amylopectin

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Dissociation of intra/inter-molecular hydrogen bonds of cellulose molecules in the dissolution process:a mini review

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Journal of Bioresources and Bioproducts 2016年第2期1卷 58-63页

作者： Xingya Kang Shigenori Kuga Limei Wang Min Wu Yong Huang Technical Institute of Physics and Chemistry Chinese Academy of Sciences29 Zhongguancun East RoadHaidian DistrictBeijing 100190China University of Chinese Academy of Sciences Beijing 100039China College of Chemistry and Chemical Engineering Dezhou UniversityDezhou 253023China

Cellulose is abundant in nature,with the advantages of low-cost,biodegradable and biocompatible,low density and high ***,the development and application of cellulose has been lagging behind its potential due to its unique *** has a large quantity of hydroxyl groups which can easily form hydrogen bond *** huge hydrogen bond network makes it extremely difficult to dissolve or melt cellulose,thus limiting the effective use of cellulose *** dissolve cellulose,the key is to break the hydrogen *** article sums up recent studies on the dissociation or breakage of the intramolecular and intermolecular hydrogen bonds in the dissolution of cellulose.

关键词： Cellulose Dissolution hydrogen bonds Solvent Ionic liquid

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