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51.
杂合型全局优化法优化水分子团簇结构 总被引:2,自引:0,他引:2
基于遗传算法、快速模拟退火及共轭梯度方法提出了一种快速的杂合型全局优化方法(fast hybrid global optimization algorithm, FHGOA),并将这一方法应用于TIP3P和TIPS2模型水分子团簇(H2O)n结构的优化.在进行TIP3P模型水分子团簇结构的优化过程中,发现了能量比文献值更低的团簇结构,且执行效率有较大提高.把该方法应用到优化TIPS2模型的水分子团簇,发现最优结构和采用TTM2-F模型优化的水分子团簇结构在n < 17时完全相同,为全表面结构;而在n=17、19、22时为单中心水分子笼状结构;在n=25、27时为双中心水分子笼状结构.说明随着团簇中水分子个数的增加,采用TIPS2和TTM2-F势能函数优化的团簇最优结构有相同的变化趋势. 相似文献
52.
Polyurethanes are one kind of relic protection materials commonly used. During artificial photo-ageing, three polyurethanes, HDI-based polyurethane, MDI-based polyurethane and TDI-based polyurethane, have been considered to undergo UV radiation. Photochemical degradation of the polyurethanes has been monitored by means of Fourier transform infrared spectroscopy with attenuated total reflection accessory (FTIR-ATR). It was proved that the mechanism of the photochemical degradation of polyurethanes might be the scissions of carbamate (urethane) groups and the re-reactions of radical groups formed in the scission reactions. From the experiment results HDI-based polyurethane, an aliphatic diisocyanate, could be considered to be more suitably used as relic protection materials among these three polyurethanes for its ageing products with less color. 相似文献
53.
Sumio Aisawa 《Journal of solid state chemistry》2003,174(2):342-348
The intercalation of non-ionized guest pentoses (ribose and 2-deoxyribose) into the Mg-Al and Zn-Al layered double hydroxides (LDHs) was carried out at 298 K by the calcination-rehydration reaction using the Mg-Al and Zn-Al oxide precursors calcined at 773 K. The resulting solid products reconstructed the LDH structure with incorporating pentoses, and the maximum amount of ribose intercalated by the Mg-Al oxide precursor was approximately 20 times that by the Zn-Al oxide precursor. The ribose/Mg-Al LDH was observed to have the expanded LDH structure with a broad (003) spacing of 0.85 nm. As the thickness of the LDH hydroxide basal layer is 0.48 nm, the interlayer distance of the ribose/Mg-Al LDH is 0.37 nm. This value corresponds to molecular size of ribose in thickness (0.36 nm), supporting that ribose is horizontally oriented in the interlayer space of LDH. The maximum amount of ribose intercalated by the Mg-Al oxide precursor was approximately 5 times that of 2-deoxyribose. Ribose is substituted only by the hydroxyl group at C-2 position for 2-deoxyribose. Therefore, the number of hydroxyl group of sugar is essentially important for the intercalation of sugar molecule into the LDH, suggesting that the intercalation behavior of sugar for the LDH was greatly influenced by hydrogen bond between hydroxyl group of the intercalated pentose and the LDH hydroxide basal layers. 相似文献
54.
SYNTHESIS OF MESOPOROUS POLY(STYRENE-co-MALEIC ANHYDRIDE)/SILICA HYBRID MATERIALS VIA A NONSURFACTANT-TEMPLATED SOL-GEL PROCESS* 总被引:1,自引:0,他引:1
Jie-bin Pang Kun-yuan Qiu Yen Wei Department of Polymer Science Engineering College of Chemistry Molecular Engineering Peking University Beijing China. Department of Chemistry Drexel University Philadelphia Pennsylvania USA. 《高分子科学》2000,(5):469-472
Mesoporous poly (styrene-co-maleic anhydride)/silica hybrid materials have been prepared. The synthesis wasachieved by the HCl-catalyzed sol-gel reactions of tetraethyl orthosilicate (TEOS) and styrene-maleic anhydride copolymerin the presence of 3-aminopropyl triethoxysilane (APTES) as a coupling agent and citric acid as a nonsurfactant template orpore-forming agent, followed by ethanol extraction. Characterization results from nitrogen sorption isotherms and powder X-ray diffraction indicate that polymer-modified mesoporous materials with large specific surface areas (e.g. 900 m~2/g) andpore volumes (e.g. 0.6 cm~3/g) could be prepared. As the citric acid concentration is increased, the specific surface areas, porevolumes and pore diameters of the hybrid materials increase. 相似文献
55.
《Surface and interface analysis : SIA》2003,35(4):369-374
Polyester‐based polyurethane/nanosilica composites were prepared via in situ polymerization and investigated by contact angle measurement, transmission electron microscopy (TEM), atomic force microscopy (AFM) and peel testing in an Instron testing machine. The contact angle and surface free energy results show that nanosilica tended to enrich at the interface between nanocomposite polymers and the substrates, TEM indicated that nanosilica particles were evenly dispersed in the bulk and AFM demonstrated that nanoparticles were located at both the surfaces and interfaces of nanocomposite polymers and that the roughness of both the surfaces and interfaces had a decreasing tendency as the nanosilica content increased, as did the adhesion strength between the nanocomposite polymers and substrates. Copyright © 2003 John Wiley & Sons, Ltd. 相似文献
56.
57.
Shin-ichi Hirano Toshinobu Yogo Wataru Sakamoto Seiji Yamada Tomoyuki Nakamura Tomoe Yamammto Hiroyuki Ukai Kouichi Banno Tomoko Nakafuku Yukari Ando 《Journal of Sol-Gel Science and Technology》2003,26(1-3):35-41
Nano sized crystalline particles/polymer hybrids were synthesized form designed metal-organic precursors. The newly developed method is composed of the synthesis of organic matrix by polymerization and the in situ nucleation and growth of crystalline oxide particles in the organic matrix below 100°C. The design of metal-organic precursor modified with polymerizable ligand and the selection of reaction conditions does influence the size and crystallinity of ceramic particles in organic matrix. The nano-sized magnetic particle/polymer hybrid exhibits the interesting feature of superparamagnetism and quantum size effect. The crystalline particles of BaTiO3/, PbTiO3/, and KNbO3/polymer hybrids behave to be dielectric and show the typical electro-rheological behavior. 相似文献
58.
以聚碳酸1,6-已二醇酯(PC)、聚己二酸-1,4-丁二醇酯(PBAG)、4,4-二苯基甲烷二异氰酸酯(MDI)和1,4-丁二醇(BDO)为原料,合成线型聚碳酸酯改性聚酯型热塑性聚氨酯弹性体(TPCZE).对其玻璃化转变温度Tg、力学性能、耐水解性能和流变特性进行了研究。实验结果表明:随PC二醇含量的增加,弹性体的贮能模量下降,Tg则向高温方向(从-7.8℃到+2.6℃)移动。水解后的强度保持率从85.4%提高到99,7%和117%,熔体的表现粘度降低,加工性能得到改善。 相似文献
59.
The manufacturing of ophthalmic lenses is one of the most important markets worldwide and, therefore, strong research efforts are undertaken to continuously improve the quality of the products, either silicate glasses or organic polymer lenses. Hybrid sol-gel based materials play a major role in this highly competitive field and have contributed significantly to the commercial success of the organic base materials. Recent developments concern fast curing and patternable coatings that might soon become part of this business. The compatibility of hybrid sol-gel materials either with organic dyes or with inorganic vacuum borne coatings offers further possibilities to develop highly sophisticated lenses meeting not only customer needs like perfect corrective function, high optical quality and protection, but also high durability as well as cosmetic and decorative aspects. An overview and a few recent developments are outlined below. 相似文献
60.
Wojciech Paszkowicz 《Analytica chimica acta》2006,566(1):81-98
Genetic algorithms represent a powerful global-optimisation tool applicable in solving tasks of high complexity in science, technology, medicine, communication, etc. The usual genetic-algorithm calculation scheme is extended here by introduction of a quadratic self-learning operator, which performs a partial local search for randomly selected representatives of the population. This operator is aimed as a minor deterministic contribution to the (stochastic) genetic search. The population representing the trial solutions is split into two equal subpopulations allowed to exhibit different mutation rates (so called asymmetric mutation). The convergence is studied in detail exploiting a crystallographic-test example of indexing of powder diffraction data of orthorhombic lithium copper oxide, varying such parameters as mutation rates and the learning rate. It is shown through the averaged (over the subpopulation) fitness behaviour, how the genetic diversity in the population depends on the mutation rate of the given subpopulation. Conditions and algorithm parameter values favourable for convergence in the framework of proposed approach are discussed using the results for the mentioned example. Further data are studied with a somewhat modified algorithm using periodically varying mutation rates and a problem-specific operator. The chance of finding the global optimum and the convergence speed are observed to be strongly influenced by the effective mutation level and on the self-learning level. The optimal values of these two parameters are about 6 and 5%, respectively. The periodic changes of mutation rate are found to improve the explorative abilities of the algorithm. The results of the study confirm that the applied methodology leads to improvement of the classical genetic algorithm and, therefore, it is expected to be helpful in constructing of algorithms permitting to solve similar tasks of higher complexity. 相似文献