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Chinese Journal of Polymer Science 2017年第5期35卷 649-658页

作者： Lei Kan Xiao Ouyang Shan Gao Rui Li 马宁 Shi-hui Han 魏浩 Lian-he Liu College of Material Science and Chemical Engineering Harbin Engineering University

hydrogen bonding is considered to have significant effect on the interaction between polymeric chains and on the viscoelasticity of the polymeric materials. In this paper, we attempt to discuss the relationship between hydrogen bonding density and damping behavior and mechanical properties of polyethylene-based polymeric materials. For this reason, a series of pendant chain hydrogen bonding polymers （PCHBP） with different hydrogen bonding density （HBD） were prepared by quantitatively changing the content of pendent hydroxyl groups on the main chain of polyethylene. It was found that PCItBP with low HBD showed similar properties to polyethylene, indicating that the property of the materials was dependent mainly on the structure of the main chain. However, PCHBP with high HBD exhibited two tandpeaks and a platform of loss modulus as well as a high storage modulus （about 400 MPa） at the second tand peak temperature, demonstrating that a polymeric material with high strength and damping properties was obtained. More importantly, the maximum of loss modulus showed a linear increase with the HBD, indicating that a higher HBD greatly improved the damping properties of the polymeric materials.

关键词： Hydroxyls Polyethylene hydrogen bonding Polymer damping

New observations on hydrogen bonding in ice by density functional theory simulations

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Chinese Physics B 2014年第2期23卷 375-378页

作者：张鹏刘扬于惠韩圣浩吕英波吕茂水丛伟艳 School of Space Science and Physics Shandong University

In this paper, we report on a series of computational simulations on hydrogen bonding in two ice phases （Ih and Ic） using CASTEP with PW91 and RPBE exchange-correlation based on ab initio density functional theory. The strength of the H-bond is correlated with intramolecular O-H stretching, and the energy splitting exists for both the H-bond and covalent O-H stretching. By analyzing the dispersion relationship of to（q）, we observe the separation of the longitudinal optic （LO） mode from transverse optic （TO） mode at the gamma point, seemingly interpreting the controversial two H-bond peaks in the vibrational spectrum of ice recorded by inelastic incoherent neutron scattering experiments. The test of ambient environment on phonon density of sates （PDOS） shows that the relaxed tetrahedral structure is the most stable structural configuration for water clusters.

关键词： density functional theory ice hydrogen bonding LO-TO splitting

The role of hydrogen bonding in solubilizing camptothecin in hydrophilic and hydrophobic ionic liquids

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Green Chemical Engineering 2024年第4期5卷 489-500页

作者： Xiaotong Zhu Liwen Mu Jiahua Zhu Xiaohua Lu Yuanhui Ji Jiangsu Province Hi-Tech Key Laboratory for Biomedical Research School of Chemistry and Chemical EngineeringSoutheast UniversityNanjing211189China State Key Laboratory of Materials-oriented Chemical Engineering College of Chemical EngineeringNanjing Tech UniversityNanjing211816China

Utilizing ionic liquid(IL)-water mixtures as selective extraction solvents for raw materials from natural sources represents an efficacious approach;however,elucidating the underlying mechanisms inherent in various types of IL-aqueous solutions continues to pose a significant *** this study,molecular dynamics simulations and density functional theory calculations are employed to illuminate the influence of the functional anion within ILs and the water content on the solvation mechanism and phase separation phenomena observed during the extraction of camptothecin(CPT)using aqueous IL *** simulation results show that the anions in ILs preferentially dissolve CPT through hydrogen bonding at low water *** the water concentration increases,the hydrophobic IL binds more tightly to CPT,enabling the water to *** anions in hydrophilic IL form hydrogen bonds with water instead,further enhancing the dissolution of *** work reveals the mechanism of phase separation and solvation of different types of IL aqueous solutions,which is helpful in developing new drug extraction and purification technologies.

关键词： Ionic liquids hydrogen bonding Molecular dynamics simulation Phase separation Quantum chemistry calculations

Substituent Effects on the hydrogen bonding between 4-Substituted Phenols and HF,H_2O,NH_3

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Chinese Journal of Chemistry 2003年第11期21卷 1433-1439页

作者：程宇辉傅尧刘磊郭庆祥 Department of Chemistry University of Science and Technology of China

Density function theory UB3LYP/6-31+g(d) calculations were performed to study the hydrogen bonds between para -substituted phenols and HF,H_2O,or NH_3. It revealed that many properties of the non-covalent complexes,such as the interaction energies,donor-acceptor distances,bond lengths and vibration frequencies,showed well-defined substituent effects. Therefore,from the substituent effects not only the mechanism of a certain non-covalent interaction can be better understood,but also the interaction energies and structures of a certain non-covalent complex,which otherwise might be very hard or resource-consuming to estimate,can be easily predicted.

关键词： non-covalent interaction hydrogen bonding substituent effect density function theory

Supramolecular polymers fabricated by orthogonal self-assembly based on multiple hydrogen bonding and macrocyclic host–guest interactions

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Chinese Chemical Letters 2020年第1期31卷 1-9页

作者： Tangxin Xiao Ling Zhou Xiao-Qiang Sun Feihe Huang Chen Lin Leyong Wang School of Petrochemical Engineering Advanced Catalysis and Green Manufacturing Collaborative Innovation CenterChangzhou UniversityChangzhou 213164China State Key Laboratory of Chemical Engineering Center for Chemistry of High Performance&Novel MaterialsDepartment of ChemistryZhejiang UniversityHangzhou 310027China Key Laboratory of Mesoscopic Chemistry of MOE Jiangsu Key Laboratory of Advanced Organic MaterialsSchool of Chemistry and Chemical EngineeringNanjing UniversityNanjing 210023China

Supramolecular polymers constructed by orthogonal self-assembly based on multiple hydrogen bonding and macrocyclic host-guest interactions have received increasing attention due to their elegant structures,outstanding properties,and potential *** bonding endows these supramolecular polymers with good adaptability and reversibility,while macrocyclic host-guest interactions give them good selectivity and versatile ***,functional supramolecular polymers fabricated by these two highly specific,noninterfering interactions in an orthogonal way have shown wide applications in the fields of molecular machines,electronics,soft materials,*** this review,we discuss the recent advances of functional supramolecular polymers fabricated by orthogonal self-assembly based on multiple hydroge n bonding and host-guest *** particular,we focus on crown ether-and pillar[n]arene-based supramolecular polymers due to their compatibility with multiple hydrogen bonds in organic *** fabrication strategies,interesting properties,and potential applications of these advanced supramolecular materials are mainly concerned.

关键词： Supramolecular polymer Orthogonal self-assembly hydrogen bonding Host-guest interactions Stimuli-responsiveness

FTIR study of hydrogen bonding of stearic acid with ethanol, dimethyl sulfoxide,and acetonitrile in supercritical CO_2

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Chinese Journal of Chemistry 1999年第3期17卷 223-230,201页

作者：毛灿鲁洁许群陈世娟柯杰韩布兴闫海科 Institute of Chemistry Chinese Academy of Sciences Beijing 100080 China

FTIR spectroscopy was used to study the hydrogen bonding of stearic acid with ethanol, dimethyl sulfoxide (DMSO),and acetonitrile in supercritical CO_2 at 318.15 K, and 12.5 and 16.5 MPa. The concentrations of the cosolvents range from 0—0.6 mol·L^(-1). The area percentage of absorption bands for hydrogen-bonded and nonhydrogen-bonded species was obtained from the IR spectra. The acid and the cosolvents can form hydrogen bond even when their concentrations are very low. At fixed solute concentration, the extent of hydrogenbonding increases with cosolvent concentration. At higher ethanol concentrations, it seems that one stearic acid molecule can hydrogen bond with more than one ethanol molecules simultaneously. It is seen that the strength of the hydrogen bond formed by the acid and the cosolvents is in the order: DMSO>ethanol>acetonitrile.

关键词： Green chemistry FTIR supercritical fluid hydrogen bonding

Tensile properties of structural I clathrate hydrates:Role of guest-host hydrogen bonding ability

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Frontiers of physics 2021年第3期16卷 125-134页

作者： Yue Xin Qiao Shi Ke Xu Zhi-Sen Zhang Jian-Yang Wu Department of Physics Research Institute for Biomimetics and Soft MatterJiujiang Research Institute and Fujian Provincial Key Laboratory for Soft Functional Materials ResearchXiamen UniversityXiamen361005China

Clathrate hydrates(CHs)are one of the most promising molecular structures in applications of gas capture and storage,and gas *** knowledge of mechanical characteristics of CHs is of crucial importance for assessing gas storage and separations at cold conditions,as well as understanding their stability and formation ***,the tensile mechanical properties of structural I CHs encapsulating a variety of guest species(CH_(4),NH_(3),H_(2)S,CH_(2)O,CH_(3)OH,and CH_(3)SH)that have different abilities to form hydrogen(H-)bonds with water molecule are explored by classical molecular dynamics(MD)*** investigated CHs are structurally stable clathrate *** mechanical properties of CHs including tensile limit and Young’s modulus are dominated by the H-bonding ability of host-guest molecules and the guest molecular *** containing small CH_(4),CH_(2)O and H_(2)S guest molecules that possess weak H-bonding ability are mechanically robust clathrate structures and mechanically destabilized via brittle failure on the(101)***,those entrapping CH3SH,CH3OH,and NH3 that have strong H-bonding ability are mechanically weak molecular structures and mechanically destabilized through ductile failure as a result of gradual global dissociation of clathrate cages.

关键词： mechanical properties clathrate hydrates hydrogen bonding

Self-assembly of Hydrazide-based Heterodimers Driven by hydrogen bonding and Donor-Acceptor Interaction

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Chinese Journal of Chemistry 2006年第9期24卷 1200-1208页

作者：冯代军王鹏李小强黎占亭 Shanghai Institute of Organic Chemistry Chinese Academy of Sciences Shanghai 200032 China

A new series of hydrogen bonding-driven heterodimers have been self-assembled in chloroform from hydrazide-based monomers. Additional intermolecular donor-acceptor interaction between the electron-rich bis（p-phenylene）-34-crown-10 unit and the electron-deficient naphthalene diimide unit has been utilized to increase the stability of the dimmers, and pronounced cooperativity of the two discrete non-covalent forces to stabilize the dimer has been revealed by the quantitative ^1H （2D） NMR and UV-Vis experiments.

关键词： hydrazide heterodimer self-assembly hydrogen bonding donor-acceptor interaction

Water molecule-induced hydrogen bonding between cellulose nanofibers toward highly strong and tough materials from wood aerogel

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Chinese Chemical Letters 2021年第10期32卷 3105-3108页

作者： Xiaoshuai Han Zhenxing Wang Linhu Ding Lian Chen Feng Wang Junwen Pu Shaohua Jiang Co-Innovation Center of Efficient Processing and Utilization of Forest Resources College of Materials Science and EngineeringNanjing Forestry UniversityNanjing 210037China MOE Engineering Research Center of Forestry Biomass Materials and Bioenergy Beijing Forestry UniversityBeijing 100083China

Lightweight,highly strong and bio-based structural materials remain a long-lasting ***,inspired by nacre,a lightweight and high mechanical performance cellulosic material was fabricated via a facile and effective top-down approach and the resulting material has a high tensile strength of149.21 MPa and toughness of 1.91 MJ/m^(3).More specifically,the natural balsawood(NW) was subjected to a simple chemical treatment,removing most lignin and partial hemicellulose,follow by freeze-drying,forming wood aerogel(WA).The delignification process produced many pores and exposed numerous aligned cellulose ***,the WA absorbed a quantity of moisture and was directly densified to form above high-performance cellulosic *** treatment imitates highly ordered"brick-and-mortar" arrangement of nacre,in which water molecules plays the role of mortar and cellulose nanofibrils make the brick *** lightweight and good mechanical properties make this material promising for new energy car,aerospace,*** paper also explains the strengthening mechanism for making biomimetic materials by water molecules-induced hydrogen bonding and will open a new path for designing high-performance bio-based structural materials.

关键词： Wood aerogel Cellulose nanofibers Water molecules hydrogen bonding Strength and toughness

Theoretical Study on Measure of hydrogen bonding Strength： R-C≡N…pyrrole Complexes

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Chinese Journal of Chemistry 2005年第4期23卷 400-403页

作者：史福强安静仪俞稼镛 TheTechnicalInstituteofPhysicsandChemistry ChineseAcademyofSciencesBeifing100101China

The R  CN…pyrrole(R=H, CH 3 , CH 2 F, CHF 2 , CF 3 , NH 2 , BH 2 , OH, F, CH 2 Cl, CHCl 2 , CCl 3 , Li, Na) com‐plexes were considered as the simple sample for measure of hydrogen bonding strength. Density functional theory B3LYP/6‐311++G ** level was applied to the optimization of geometries of complexes and monomers. Measure of hydrogen bonding strength based on geometrical and topological parameters, which were derived from the AIM theory, was analyzed. Additionally, natural bond orbital (NBO) analysis and frequency calculations were performed. From the computation results it was found that the electronic density at N  H bond critical points was also strictly correlated with the hydrogen bonding strength.

关键词： hydrogen bonding bond critical points natural bond orbital