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71.
A newly developed unbiased structural optimization method, named dynamic lattice searching (DLS), is proposed as an approach for conformational analysis of atomic/molecular clusters and used in understanding the energy landscape of large clusters. The structures of clusters are described in terms of the number of basic tetrahedron (BT) units they contain. We found that the hit numbers of different structural motifs in DLS runs is proportional to the number of BTs. A parameter T(max) is defined to limit the maximal number of atoms moved in a structural transition. Results show that T(max) is a key parameter for modulating the efficiency of the DLS method and has a great influence on the hit number of different motifs in DLS runs. Finally, the effect of potential range on the conformational distribution of the (Morse)(98) cluster is also discussed with different potential-range parameters. 相似文献
72.
铕掺杂BaPbO3的EXAFS研究 总被引:3,自引:0,他引:3
采用扩展X射线吸收精细结构方法,研究了铕掺杂BaPbO3多晶粉末中Eu,Pb两种原子的近邻结构。Eu的掺杂,导致八面体中金属Pg,Eu的配位数降低。 相似文献
73.
The dependence of the frequency factor on the temperature (A=A
0
T
m) has been examined and the errors involved in the activation energy calculated from some integral methods without considering
such dependence have been estimated. Investigated integral methods are the Coats-Redfern method, the Gorbachev-Lee-Beck method,
the Wanjun-Yuwen method and the Junmeng-Fusheng method. The results have shown that the error in the determination of the
activation energy calculated ignoring the dependence of the frequency factor on the temperature can be rather large and it
is dependent on x=E/RT and the exponent m. 相似文献
74.
75.
76.
对已经商品化的Perkin-Elmer TMS-2型热机分析仪进行改进,用来测量聚合物材料的热释蠕变行为。按照7SCr分步加载的程序,用弯曲法测量了-83~300℃温度范围内低密度聚乙烯的玻璃化转变松弛过程,并从TSCr谱上计算其相应的分子参数,实验结果与用扭转的TSCr方法所得结果相等,因此这是一种研究聚合物材料松弛行为的方便可行的技术。 相似文献
77.
本文综述了前列环素及其类似物的合成。类似物包括有7-羰基—、10,10-二氟—、5-氯—,4-羰基—、6,9-硫—、6,9-氮—,6 a-碳—前列环素以及苯前列环素等。前列环素及其类似物是一类具有抑制血小板聚集的生物活性化合物。 相似文献
78.
SrO,MsO对异丙醇的分解反应有各自的作用形式,因而产物分布也有明显差别.MgO上异丙醇分解,在较低温度时,主要产物为丙酮和丙烯;随温度升高,生成丙烯的量增加,而丙酮的量减少,直至消失,在SrO上,异丙醇在较高温度时反应,产物几乎为丙酮,丙烯的生成量极少。认为:产物中丙烯来源于异丙醇在催化剂表面强酸中心上的脱水;丙酮在MgO上来源于强碱中心和酸中心协同作用异丙醇的脱氢,而在SrO上则是SrO表面极强的碱中心作用异丙醇而脱氢制得。 相似文献
79.
Adsorption, desorption and activities of acid phosphatase on various colloidal particles from an Ultisol 总被引:1,自引:0,他引:1
Adsorption, desorption and activity of acid phosphatase on various soil colloidal particles and pure clay minerals were studied. Higher adsorption amounts and low percentage of desorption of acid phosphatase were found on fine soil clays (<0.2 μm). Electrostatic force and ligand exchange are the major driving forces that are involved in the adsorption of enzymes on soil clays. More enzyme molecules were adsorbed on soil clays in the presence of organic components. However, enzymes on organic clays were more easily released. One-third of the enzyme on goethite was adsorbed via ligand exchange process. Some other interactions, such as van der Waals force, hydrophobic force and hydrogen bonding may be more important in the adsorption of enzyme on kaolinite and the enzyme in this system cannot be easily removed. Coarse clays (0.2–2 μm) and inorganic soil clays had higher affinities for enzyme molecules than fine clays and organic clays, respectively. The activity of enzyme bound on soil clays was inhibited and the thermal stability was increased in the presence of organic matter. Data obtained in this study are helpful for a better understanding of the interactions of enzymes with inorganic and organic constituents in soil and associated environments. 相似文献
80.
Zhanglin Liu Dong Tian Fei Shen Lulu Long Yanzong Zhang Gang Yang Yongmei Zeng Jing Zhang Jinsong He Ying Zhu Shihuai Deng 《中国化学快报》1990,30(12):2221-2224
Four distinct biochars were employed to remove three typical pollutants, meanwhile, path analysis, a multi-statistical regression method, was performed to elucidate the dominant factors of biochar adsorption. This work can provide a new insight to prepare a targeted biochar as adsorbents. 相似文献