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Theoretical study on the hydration of hydrogen peroxide in terms ofab initio method and atom-bond electronegativity equalization method fused into molecular mechanics
关键字：ABEEM/MM model,ab initio calculation, hydrogen peroxide, water
In this paper, the interaction between hydrogen peroxide (HP) and water were systemically studied by atom-bond electronegativity equalization method fused into molecular mechanics (ABEEM/MM) and ab initio method. The results show that the optimized geometries, interaction energies and dipole moments of hydrated HP clusters HP(H2O)n (n=1–6) calculated by ABEEM/MM mode...
http://www.polymer.cn/research/sy_info17686 |
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端双键对聚乙烯过氧化物交联的影响
关键字：LDPE, terminal double bond, peroxide-cure reaction, rheology
聚乙烯化学交联过程中，端双键对聚乙烯交联过程和交联后网络具有重要影响。选用两种分子量及分子量分布相近但双键含量不同的低密度聚乙烯（LDPE）,其中一种（PE-2）较另一种（PE-1）双键含量高。
http://www.polymer.cn/research/dis_info13317 |
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NANO-TUBES AND GIANT VESICLES BASED ON AMPHIPHILIC DENDRTIC-LINEAR COMPLEX VIA HYDROGEN-BOND
关键字：NANO,TUBES,AND,GIANT,VESICLES,BASED,AMPHIPHILIC,DENDRTIC,LINEAR,COMPLEX,VIA,HYDROGEN,BOND,
Supramolecular self-assembling has recently been one of interesting topics in supramolecular chemistry for understanding nature of biostructures and constructing more complicated nanomaterials and devices through non-covalent interactions, including hydrogen&n...
http://www.polymer.cn/research/dis_info1842 |
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[ACS Applied Polymer Materials]Hydrogen-Bond Driven Self-Assembly of Two-Dimensional Supramolecular Melamine-Cyanuric Acid Crystals and Its Self-Alignment in Polymer Composites for Enhanced Thermal Conduction
Abstract: Polymer composites are of great interest in thermal conduction applications, while poor filler dispersion and enormous phonon scattering at composite interface become the critical bottleneck for efficient thermal conduction. This work presents a multiple hydrogen bonded supramolecular crystal, melamine-cyanurate (MC), with remarkable potential to develop self-assembled 2-D layered shee...
http://www.polymer.cn//ss/gujunwei/publicationsshow_14428.html |
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[Journal of Materials Science]Poly(NIPAAm-co-Ru(bpy)32+) Hydrogels Crosslinked by Double-bond End-capped Pluronic F127: Preparation, Properties and Coupling with the BZ Reaction
Topological network design is an effective way to obtain new functionalities and regulate the properties of stimuli responsive hydrogels. In this work, poly(NIPAAm-co-Ru(bpy)3 2?) hydrogels (NIPAAm: N-isopropylacrylamide, Ru(bpy)3 2?: Ruthenium bipyridine complex monomer) crosslinked by amphiphilic triblock copolymers were designed and constructed by a photo-induced gelation method, utilizing do...
http://www.polymer.cn//ss/zhouhongwei/publicationsshow_13142.html |
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An Unusual Organoyttrium Alkyl Complex Containing a [C5HMe3(eta(3)-CH2)-C5H4N-kappa](-) Ligand and an Elusive Cyclopentadienide-Based Scandium Tuck-Over Zwitterion Obtained by C-H Bond Activation
The acid–base reaction between Y(CH2SiMe3)3(thf)2 and the pyridyl-functionalized cyclopentadienyl (Cp) ligand C5Me4HC5H4N (1?equiv) at 0?°C afforded a mixture of two products: (η5:κ-C5Me4C5H4N)Y(CH2SiMe3)2(thf) (1?a) and (η5:κ-C5Me4C5H4N)2YCH2SiMe3 (1?b), in a 5:2 ratio. Addition of the same ligand (2?equiv) to Y(CH2SiMe3)3(thf)2, however, generated 1?b together with...
http://www.polymer.cn//ss/dongmeicui/publicationsshow_11893.html |
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A Systemic Investigation of Hydrogen Peroxide Clusters (H2O2)n(n=1-6) and Liquid-State Hydrogen Peroxide: Based on Atom-Bond Electronegativity Equalization Method Fused into Molecular Mechanics and Molecular Dynamics
Hydrogen peroxide (HP) clusters (H2O2)n(n=1-6) and liquid-state HP have been systemically investigated by the newly constructed ABEEM/MM fluctuating charge model. Because of the explicit description of charge distribution and special treatment of the hydrogen-bond interaction region, the ABEEM/MM potential model gives reasonable properties of HP clusters, including geometr...
http://www.polymer.cn//ss/cyyu/publicationsshow_6724.html |
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氢键和离子作用力对聚丙烯流变及超临界发泡性能的影响
关键字：Polypropylene, Hydrogen bond, Ionic interation, Rheology, Foaming
提高聚丙烯(PP)熔体强度目前主要可以通过增大其分子量、拓宽其分子量分布和长支链化以及参杂其他高熔体强度物质等方法，其中长支链化PP 最为有效而倍受关注。
http://www.polymer.cn/research/dis_info13549 |
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氢键和离子作用力对聚丙烯流变及超临界发泡性能的影响
关键字：Polypropylene, Hydrogen bond, Ionic interation, Rheology, Foaming
提高聚丙烯(PP)熔体强度目前主要可以通过增大其分子量、拓宽其分子量分布和长支链化以及参杂其他高熔体强度物质等方法，其中长支链化PP 最为有效而倍受关注。
http://www.polymer.cn/research/dis_info13549 |
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