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11.
H-bond and conformations of donors and acceptors in model polyether based polyurethanes 总被引:1,自引:0,他引:1
The molecular mechanics (MM) method with COMPASS force field was used to study the H-bonds in the polyether based polyurethane model molecules. Availability of the calculation was firstly verified in comparison of some H-bonded model molecules, which were studied by using ab initio calculation, and those calculated by MM. Based on a urethane model molecule 1,3-dimethylcarbamate, which can be donor or acceptor and behaves in various conformations, it is reasonable to have a large number of H-bond interactions between various conformational donors and acceptors. For examining all the possible interaction patterns, we studied 57H-bond complexes. This systematic modeling covers well-known four types of interaction patterns, such as NH?OC (Type I), NH?O-CO (Type II), NH?NH (Type III), NH?COC (Type IV) in the system. Obtained H-bond energies were used to analyze the probabilities of the complexes. For the interaction within the hard segments, or Type I, Type II and Type III, a predominant H-bond complex has been found in the present study, which belongs to Type I. For the interaction between the hard segment and the soft segment, two conformations of Type IV were calculated to be existed. 相似文献
12.
Two‐dimensional arrangements of molecules can show remarkable cooperative electronic effects. Such effects can serve to achieve direct electronic sensing of chemical and physical processes via electrostatic effects, i.e., without transfer of charge or matter between the locus of sensing and that of detection. 相似文献
13.
H.‐C. Su F.‐C. Fang T.‐Y. Hwu H.‐H. Hsieh H.‐F. Chen G.‐H. Lee S.‐M. Peng K.‐T. Wong C.‐C. Wu 《Advanced functional materials》2007,17(6):1019-1027
Highly efficient orange and green emission from single‐layered solid‐state light‐emitting electrochemical cells based on cationic transition‐metal complexes [Ir(ppy)2sb]PF6 and [Ir(dFppy)2sb]PF6 (where ppy is 2‐phenylpyridine, dFppy is 2‐(2,4‐difluorophenyl)pyridine, and sb is 4,5‐diaza‐9,9′‐spirobifluorene) is reported. Photoluminescence measurements show highly retained quantum yields for [Ir(ppy)2sb]PF6 and [Ir(dFppy)2 sb]PF6 in neat films (compared with quantum yields of these complexes dispersed in m‐bis(N‐carbazolyl)benzene films). The spiroconfigured sb ligands effectively enhance the steric hindrance of the complexes and reduce the self‐quenching effect. The devices that use single‐layered neat films of [Ir(ppy)2sb]PF6 and [Ir(dFppy)2sb]PF6 achieve high peak external quantum efficiencies and power efficiencies of 7.1 % and 22.6 lm W–1) at 2.5 V, and 7.1 % and 26.2 lm W–1 at 2.8 V, respectively. These efficiencies are among the highest reported for solid‐state light‐emitting electrochemical cells, and indicate that cationic transition‐metal complexes containing ligands with good steric hindrance are excellent candidates for highly efficient solid‐state electrochemical cells. 相似文献
14.
Specific interactions in blends containing Chitosan and functionalized polymers. Molecular dynamics simulations 总被引:2,自引:0,他引:2
Chitosan (CS)/poly(vinyl alcohol) (PVA) and Chitosan/poly(2-hydroxyethyl methacrylate) (P2HEM) blends have been studied through molecular dynamic simulations. In a previous work it was found miscibility between these polymers and it was attributed to hydrogen bonding formation. However, the experimental information obtained was not enough to know which of the interacting groups of Chitosan, i.e. -CH2OH or -NH2, are responsible of the interaction. Therefore, we have performed molecular dynamics simulation runs of 1 ns in order to calculate radial distribution functions (RDF) for the groups tentatively involved in the interaction. The results are correlated with our previous experimental data. This way, we have obtained a more precise conclusive information about the interactions involved as function of the blends composition. For low compositions of PVA and P2HEM the interaction is predominantly with the hydroxymethyl groups of CS while as the composition of PVA and P2HEM increases, the interaction with the amine groups increases. 相似文献
15.
Qingzhao Yao Yuming Zhou Yanqing Sun Xiaoyun Ye 《Journal of Inorganic and Organometallic Polymers and Materials》2008,18(4):477-484
TiO2 hybrid molecular imprinted polymer (MIP) for ethofumesate using methacrylic acid (MAA) as the functional monomer and silane
coupling agent 3-(trimethoxysilyl) propylmethacrylate (KH570) as organic–inorganic connective bridge was synthesized via photo-excitation
method. Hydrogen bond was proved to act between MAA and ethofumesate for pre- and post-polymerization binding properties as
testified by UV spectrometric method. KH570 modified TiO2 nanoparticles were prepared via sonochemical reaction, which can accelerate hydrolysis, increase collision chance for the
reactive system and improve the dispersion of the nanoparticles. Scanning electron microscope (SEM), transmission electron
microscope (TEM), binding and the adsorption kinetics experiments as well as thermogravimetric analysis (TGA) were employed
for characterization. The results indicated that the hybrid MIP revealed a larger surface area and more ordered imprinting
cavities with improved thermal stability compared to organic-only MIP. Furthermore, faster adsorption kinetics and enhancive
adsorption capacity were achieved, which made it promising in chemical sensor applications. 相似文献
16.
The Modified Embedded Atom Method model for Pu metal is revised so that it more accurately captures the behavior of the Ziegler-Biersack-Littmark
model of ion-ion interactions. Two revision are tested with somewhat different stiffnesses in the 2-1000 eV range. The revised
models show higher damage levels at 20 KeV than an earlier model, suggesting that the behavior of the models above 100 eV
is dominating damage production, at least in the earlier stages of the cascade.
Work was performed at Los Alamos National Laboratory under the auspices of the US Department of Energy, under contract DE-AC52-06NA25396. 相似文献
17.
Preparation of polyimide-epoxy composites 总被引:2,自引:0,他引:2
Kevin Gaw Mitsutoshi Kikei Masa-aki Kakimoto Yoshio Imai 《Reactive and Functional Polymers》1996,30(1-3):85-91
The formation of a three dimensional network of crosslinked epoxy leads all unmodified epoxies to have inherent brittleness and relatively low degradation temperatures. Polyimides, on the other hand, are widely used for applications that require high degrees of flexibility and thermal resistance. Here, we have focused on the preparation of epoxy systems cured with polyamic acids instead of traditional amino-group-containing hardening agents. The cure behavior and potential reaction mechanisms of EPON 828 resin and polyamic acid mixtures were evaluated by DSC and TGA. Thermal analysis showed a complex reaction sequence taking place in the mixture and also determined the extent of reaction of the polyamic acid with itself and the competitive reaction of the polyamic acid with the epoxy. The compositions of the mixtures were varied to see the dependence of the cure behavior on component concentrations. Solutions of the two components did not phase separate and also phase separation was not apparent either optically or microscopically in the cured samples. This phase behavior was attributed to a unique in situ reaction. A novel solvent system for the polyamic acid precursor was also used. 相似文献
18.
聚碳硅烷的分子量分布与可纺性研究 总被引:6,自引:1,他引:5
阐述了聚碳烷的合成及其分子量分布,讨论了高低分子含量对聚碳硅烷熔点及可纺性的影响,而且提出了分子量分布的控制标准与方法。 相似文献
19.
The pumping performance of molecular drag pumps (MDP) has been investigated experimentally. The experimented MDPs are a disk-type
drag pump (DTDP), helical-type drag pump (HTDP) and compound drag pump (CDP), respectively. In the case of the DTDP, spiral
channels of a rotor are cut on both upper surface and lower surface of a rotating disk, and the corresponding stator is a
planar disk. In the case of the HTDP, the rotor has six rectangular grooves. The CDP consists with the DTDP, at lower part,
and with the HTDP, at upper part. The experiments are performed in the outlet pressure range of 0.2–533 Pa. The inlet pressure
and compression ratio are measured under the various conditions of outlet pressure and throughputs, and nitrogen is used for
the test gas. At the outlet pressure of 0.2 Pa, the ultimate pressure has been reached to 1.0 × 10−2 Pa for the HTDP, 1.3 × 10−4 Pa for the DTDP, and 3.6 × 10−5 Pa for the CDP. The maximum compression ratio of the CDP is much higher than those of the DTDP or HTDP. Consequently, the
ultimate pressure of the CDP is the lowest one. 相似文献
20.
W. Tang H.Z. Shi G. Xu B.S. Ong Z.D. Popovic J.C. Deng J. Zhao G.H. Rao 《Advanced materials (Deerfield Beach, Fla.)》2005,17(19):2307-2311