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A Perspective on the Dynamics Properties in polymer nanocomposites

Chinese Journal of polymer Science 2023年第9期41卷 1355-1360,I0005页

作者： Xu-Ze Zhang Zhong-Yuan Lu Hu-Jun Qian State Key Laboratory of Supramolecular Structure and Materials Institute of Theoretical ChemistryCollege of ChemistryJilin UniversityChangchun130021China

polymer nanocomposites(PNCs)usually have superior properties than pristine *** the dynamics properties in PNC system is crucial to reveal the mechanism of property change unpon the addition of nanoparticles(NPs),and therefore for a better design of the material *** this short perspective,we summarize recent advances mainly from theoretical and simulation studies of dynamics properties in polymer nanocomposite *** is the"vehicle model"which reveals that diffusion dynamics of sticky NP is coupled to surrounding chain ***,recent simulations demonstrate that such coupling also exists in all-polymer nanocomposite wich is composed of linear polymer chains and single-chain nanoparticles(SCNPs).These SCNPs have almost the same chemical composition as the matrix ***,it is assumed that such all-polymer nanocomposite can act as a model system where there are no enthalpic interactions between NPs and polymer *** the above dynamic coupling was found in the above two different systems containing inorganic NPs or relatively small organic SCNPs,it was found that the length scale of such dynamic coupling(the thickness of the matrix/NP interface)is comparable to the NP size,which is surprisingly consistent in the above two different *** addition,a chain-length dependence of the NP influence on the chain dynamics reported from a recent joint simulaiton and experimental study of all-polymer nanocomposite system,and a theoretical model developed for such phenomena are also *** the end,we give an outlook of this field,especially for possible chainlength dependence of complex dynamics in sticky-NP systems.

关键词： polymer nanocomposite Dynamics properties Interfacial interaction

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Atomic insights into synergistic effect of pillared graphene by carbon nanotube on the mechanical properties of polymer nanocomposites

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Nano Materials Science 2022年第3期4卷 235-243页

作者： Zhipeng Zhou Hang Zhang Jiali Qiu Pengwan Chen Weifu Sun State Key Laboratory of Explosion Science and Technology Beijing Institute of TechnologyBeijing100081China Beijing Institute of Technology Chongqing Innovation Center Chongqing401120China School of Mechatronic Engineering Beijing Institute of TechnologyBeijing100081China Explosion Protection and Emergency Disposal Technology Engineering Research Center of the Ministry of Education China Tongda College of Nanjing University of Posts&Telecommunications Yangzhou225127China

Molecular dynamics simulations have been performed to explore the underlying synergistic mechanism of pillared graphene or non-covalent connected graphene and carbon nanotubes(CNTs) on the mechanical properties of polyethylene(PE) nanocomposites. By constructing the pillared graphene model and CNTs/graphene model, the effect of the structure, arrangement and dispersion of hybrid fillers on the tensile mechanical properties of PE nanocomposites was studied. The results show that the pillared graphene/PE nanocomposites exhibit higher Young’s modulus, tensile strength and elongation at break than non-covalent connected CNTs/graphene/PE nanocomposites. The pull-out simulations show that pillared graphene by CNTs has both large interfacial load and long displacement due to the mixed modes of shear separation and normal separation. Additionally, pillared graphene can not only inhibit agglomeration but also form a compact effective thickness(stiff layer), consistent with the adsorption behavior and improved interfacial energy between pillared graphene and PE matrix.

关键词： Molecular dynamics Carbon nanotube Pillared graphene Synergistic effect polymer nanocomposite

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Stress Transfer in polymer nanocomposites:A Coarse-grained Molecular Dynamics Study

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Chemical Research in Chinese Universities 2023年第5期39卷 741-749页

作者： GUAN Junlei SUN Zhaoyan State Key Laboratory of polymer Physics and Chemistry Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchun 130022P.R.China University of Science and Technology of China Hefei 230026P.R.China

In this work,we used coarse-grained molecular dynamics simulation methods to investigate the dispersion and percolation behavior of nanoparticles in polymer *** aim was to investigate the correlation between particle arrangement in nearby layers and the stretching performance in composite systems by exploring the stress transfer processes during different stages of the stretching *** machine learning technique of linear regression was used to quantitatively measure the efficiency of stress transfer between particles *** to our research,increasing the strength of attraction can significantly enhance the particle dispersion and affect the percolation *** also noticed a non-monotonic relationship between the interaction strength and the tensile ***,we quantified the efficiency of nanoparticles and polymers at transferring stress to nearby *** a result,the stress value provided by each particle in the aggregation body is significantly increased by the aggregation behavior of *** non-monotonic behavior is caused by two variables:the rapid disintegration of aggregates and the improved stress transfer efficiency from polymers to ***,it was discovered that the structural rearrangement of nanoparticles during stretching is the main reason that causes the yield-like behavior seen in poorly dispersed systems.

关键词： polymer nanocomposite Coarse-grained molecular dynamics simulation Stretching process Structure and property Nearby layer

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具有分级界面的纳米纤维增强聚合物复合材料:用于高温介电储能应用

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Science China Materials 2023年第7期66卷 2652-2661页

作者：智佳鹏王建沈忠慧李宝文张鑫南策文 State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Center of Smart Materials and Devices&International School of Materials Science and EngineeringWuhan University of TechnologyWuhan 430070China School of Materials Science and Engineering State Key Lab of New Ceramics and Fine ProcessingTsinghua UniversityBeijing 100084China

陶瓷纳米填料增强的柔性聚合物基复合材料在先进电子电气系统中显示出巨大的储能应用潜力.但如何在高于150℃的条件下提高其能量密度和效率仍然是一个挑战.本文中我们采用氮化硼-钛酸钡(BNBaTiO_(3))非均质纳米纤维作为填料,耐高温的聚... 详细信息

陶瓷纳米填料增强的柔性聚合物基复合材料在先进电子电气系统中显示出巨大的储能应用潜力.但如何在高于150℃的条件下提高其能量密度和效率仍然是一个挑战.本文中我们采用氮化硼-钛酸钡(BNBaTiO_(3))非均质纳米纤维作为填料,耐高温的聚醚酰亚胺(PEI)为基体,使复合材料的介电常数和击穿强度同时提高.分级结构的BN/BaTiO_(3)/PEI界面提升了材料的陷阱密度和能级,可进一步抑制传导损耗.在此基础上,复合材料在150℃,能量效率高于90%时展现出5.23J cm^(-3)的超高能量密度,这是迄今为止纳米纤维增强聚合物复合材料中最高的能量密度.研究表明,分级界面是提高材料高温储能的有效策略,对介电材料在高温下的应用具有重要意义.

关键词： high temperature energy storage dielectrics polymer nanocomposite film capacitor

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The roles of polymer-graphene interface and contact resistance among nanosheets in the effective conductivity of nanocomposites

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Applied Mathematics and Mechanics(English Edition) 2023年第11期44卷 1941-1956页

作者： Y.ZARE K.Y.RHEE Department of Mechanical Engineering(BK21 Four) College of EngineeringKyung Hee UniversityYongin 17104Republic of Korea

The effective conductivity of graphene-based nanocomposites is suggested by the characteristics of polymer-filler interfacial areas as well as the contact resistance between the neighboring *** interfacial properties are expressed by the effective levels of the inverse aspect ratio and the filler volume ***,the resistances of components in the contact regions are used to define the contact resistance,which inversely affects the effective *** obtained model is utilized to predict the effective conductivity for some *** discrepancy of the effective conductivity at various ranks of all factors is *** interfacial conductivity directly controls the effective conductivity,while the filler conductivity plays a dissimilar role in the effective conductivity,due to the incomplete interfacial adhesion.A high operative conductivity is also achieved by small contact distances and high interfacial ***,big contact diameters and little tunnel resistivity decrease the contact resistance,thus enhancing the effective conductivity.

关键词： polymer nanocomposite operative conductivity graphene interfacial property contact region

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Conformational Disorder Within the Crystalline Region of Silica-Filled Polydimethylsiloxane:A Solid-State NMR Study

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Chinese Journal of polymer Science 2024年第11期42卷 1780-1792,I0012页

作者： Yu-Qi Xiong Chang-Lin Li Ai Lu Liang-Bin Li Wei Chen National Synchrotron Radiation Laboratory Anhui Provincial Engineering Laboratory of Advanced Functional Polymer FilmCAS Key Laboratory of Soft Matter ChemistryUniversity of Science and Technology of ChinaHefei230026China Department of Accelerator Science and Engineering Physics School of Nuclear Science and TechnologyUniversity of Science and Technology of ChinaHefei230026China Institute of Chemical Materials China Academy of Engineering PhysicsMianyang621900China

The crystallization behavior of silica-filled polydimethylsiloxane(PDMS)was investigated in detail by^(1)H solid-state nuclear magnetic resonance(^(1)H SS-NMR)in combination with synchrotron radiation wide-angle X-ray scattering(WAXS),and temperature-modulated differential scanning calorimetry(TMDSC)*** neat PDMS,no apparent difference is observed for the crystallinity characterized by^(1)H SS-NMR and WAXS at low-temperature ***,upon filler addition,a 15%-35%lower difference in crystallinity is observed measured by^(1)H SS-NMR compared to *** origin of such mismatch was explored through multi-component structural,dynamics,and chain-order analysis of PDMS samples with different filler *** 1D integrated WAXS results of PDMS with different filler fractions at different temperatures show that the packing structure as well as crystal size basically remain unchanged,but as the filler fraction increases from 0 phr to 60 phr,the rigid component’s dynamics order parameter S_(r)obtained by^(1)H SS-NMR decreases from 0.70 to *** filler fraction-dependent crystallinity calculated based on S_(r)was compared with experimental values,revealing a behavior of decreasing order in the crystalline *** with the results of accelerated chain dynamics in crystalline region as reflected by T_(2)values,the molecular origin is attributed to the formation of CONDIS crystals,whose conformational order is lost but the position and orientation orders are *** hypothesis is further supported by the TMDSC results,where,as the filler fraction increases from 0 phr to 60 phr,the melting range widens from 8.77 K to 14.56 K,representing a growth of166%.In addition to previous reports related to the condition for forming CONDIS mesophase,i.e.,temperature,pressure,and stretching,the nano-sized filler could also introduce the local conformational disorder for chain packing.

关键词： Solid state NMR polymer nanocomposite CONDIS crystal Local chain order PDMS crystallization

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EFFECT OF POLYANILINE AS A SURFACE MODIFIER OF TiO_2 NANO-PARTICLES ON THE PROPERTIES OF POLYVINYL CHLORIDE/TiO_2 nanocompositeS

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Chinese Journal of polymer Science 2013年第3期31卷 481-494页

作者： Ali Olad Sepideh Behboudi Ali Akbar Entezami polymer Composite Research Laboratory Department of Applied ChemistryFaculty of ChemistryUniversity of Tabriz polymer Research Laboratory Department of Organic ChemistryFaculty of ChemistryUniversity of Tabriz

Surface of TiO2 nanoparticles was modified with the in situ chemical oxidative polymerization of aniline. Polyaniline modified TiO2 nanoparticles （PANI-TiO2） were characterized with the FT-IR, XRD, SEM and TEM techniques. Results confirmed that PANI was grafted successfully on the surface of TiO2 nanoparticles, therefore agglomeration of nanoparticles decreased dramatically. Polyvinyl chloride nanocomposites filled with 1 wt%-5 wt% of PANI-TiO2 and TiO2 nanoparticles were prepared via the solution blending method. PVC nanocomposites were analyzed with FT-IR, XRD, SEM, TG/DTA, DSC and tensile test techniques. Effect of PANI as surface modifier of nanoparticles was discussed according to the final properties of PVC nanocomposites. Results demonstrated that deposition of PANI on the surface of TiO2 nanoparticles improved the interfacial adhesion between the constituents of nanocomposites, which resulted in better dispersion of nanoparticles in the PVC matrix. Also PVC/PANI-TiO2 nanocomposites showed higher thennal resistance, tensile strength and Young＇s modulus compared to those of unfilled PVC and PVC/TiO2 nanocomposites.

关键词： polymer nanocomposite Polyvinyl chloride Polyaniline TiO2 nano-additive Surface modification.

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Compatibilization of PLA grafted maleic anhydrate through blending of thermoplastic starch(TPS)and nanoclay nanocomposites for the reduction of gas permeability

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International Journal of Smart and Nano Materials 2022年第1期13卷 130-151,I0008页

作者： Niloofar Alikarami Mahbod Abrisham Xiayan Huang Mahyar Panahi-Sarmad Kanglei Zhang Ke Dong Xueliang Xiao Key Laboratory of Eco-Jiangnan University Wuxi214122China Department of polymer Engineering Amirkabir University of TechnologyTehran

Here,the effects of compatibilization and clay nanoparticles on the gas permeability of nanocomposites of poly-lactic acid(PLA)/thermoplastic starch(TPS)/nanoclay were *** and compatibilized PLA/TPS were tailored in the first *** starch with D-sorbitol as a plasticizer was mingled through the internal ***,the maleination method was utilized on PLA to ameliorate the compatibilization of PLA and *** this regard,maleic anhydrate(MA)has been grafted on PLA in the presence of L101 as a peroxide initiator via melt mixing to obtain *** optimum content of PLAg-MA was about 4 phr,confirmed by DMTA and ***,the presence of PLA-g-MA has moderately improved the oxygen ***,the nanocomposites of PLA and TPS containing 1%of Cloisite-30B as well as the optimum compatibilizer(4phr),were produced by melt mixing in the masterbatch module leading to the formation of an extraordinary well-dispersed structure according to XRD *** mixing order controlled the localization of *** was concluded that the inclusion of 1%nanoclay in the PLA phase reduces the oxygen permeability by 55%compared to the pristine blend due to the tortuosity effect of nanosheets that are appropriately dispersed in the matrix.

关键词： PLA/starch blend polymer nanocomposite compatibilization procedure gas permeability

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A facile synthesis of a novel optoelectric material: a nanocomposite of SWCNT/ZnO nanostructures embedded in sulfonated polyaniline

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International Journal of Smart and Nano Materials 2014年第3期5卷 180-193页

作者： Rajesh K.Agrawalla Rima Paul Pratap K.Sahoo Amit K.Chakraborty Apurba Krishna Mitra Physics NIT DurgapurDurgapur 713209India b Physics NISERBhubaneswarIndia

Functionalized single-walled carbon nanotubes(f-SWCNTs)hybridized with freshly prepared zinc oxide(ZnO)nanocrystals have been found to be good luminescent material with tuned emission properties.A three-phase nanocomposite of sulfonated polyaniline embedded with such SWCNT/ZnO nanostructures has been prepared by a simple solution mixing chemical process and characterized by using high-resolution transmission electron microscopy,X-ray diffractometry,Raman spectroscopy,Fourier transform infrared spectroscopy,and thermogravimetric *** study of UVvisible absorption and photoluminescence spectroscopies reveal that the ternary polymer nanocomposite is a luminescent material with enhanced emission *** an increase in DC conductivity indicates that the nanocomposite is also a good conductive material,satisfying Mott’s variable range hopping model for a two-dimensional *** a three-phase nanocomposite may find extensive application in dye-sensitized solar cells,sensors,and supercapacitors.

关键词： SPANI SWCNT/ZnO hybrid polymer nanocomposite

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自组装纳米复合材料自修复行为的分子动力学模拟研究（英文）

自组装纳米复合材料自修复行为的分子动力学模拟研究（英文）

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第十四届中国橡胶基础研究研讨会

作者：郑自建夏秀扬吴友平刘军张立群 Key Laboratory of Beijing City on Preparation and Processing of Novel polymer Materials Beijing University of Chemical Technology Hubei Collaborative Innovation Center for Advanced Organic Chemical Materials Key Laboratory for the Green Preparation and Application of Functional Materials Ministry of Education Hubei Key Laboratory of Polymer Materials School of Materials Science and Engineering Hubei University

Self-healing materials are under intense development since the self-healing ability can improve the safety,lifetime,energy efficiency and environmental protection of manmade *** sharp contrast,most synthetic materials fail after damage or *** kinds of traditional polymer nanocomposites(PNCs)would not only waste the fossil fuel,but also cause"white pollution".With the great demand of the sustainable development faced by the whole world,for decades,scientific researchers have dreamed of endowing the self-healing capability with polymer nanocomposites(PNCs).Obviously,most self-healing materials requires the input of external energy in the form of heat or *** is evident that the self-healing extent could be accelerated by increasing the healing temperature or ***,little attention has been put on the relation between the healing temperature and the healing *** the advantage of molecular dynamics simulation,we design a polymer brush system,where the polymer chains are grafted on the surface of nanoparticles(NPs).This matrix-free polymer nanocomposites are further constructed via the strong interaction between the end-groups of the grafted polymer *** this work,we firstly study the effect of the grafting density on the dispersion state of NPs,as well as the glass transition temperature ***,we mainly study the tensile failure behavior and the self-healing kinetics under different healing temperatures and different healing times,aiming to establish an equivalent effect between the temperature and the time.

关键词： Molecular dynamics simulation polymer nanocomposite Self-healing Time-temperature superposition

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