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71.
如何确定精确的原子间作用势一直是模拟计算的重要基础问题. 以面心立方金属金和银为对象, 采用第一性原理方法, 分别得到金和银的晶格内聚能-原子距离曲线及基态原子能曲线. 根据陈-莫比乌斯(Chen-Möbius)晶格反演理论和自编程序, 得到了精确的反演对势曲线. 对该曲线进行拟合, 通过比较不同势函数的拟合结果, 提出了双指数型的势函数解析式, 并得到具有全局性且高精度的拟合效果. 为了验证反演势的有效性, 利用反演势结果计算了金和银的声子谱并与Sutton-Chen提出的嵌入原子势和第一性原理计算得到的声子谱做比较. 分析表明, 反演势能够合理反映原子间的相互作用. 最后, 利用得到的结果, 计算了金和银的热膨胀系数和弹性模量等物理量, 计算结果与实验数据基本符合, 表明构建的金和银的反演势是准确有效的. 相似文献
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A study of the effect of drug, kanamycin, on the growth metabolism of recombinant Escherichia coli B 1 was carded out by microcalorimeter monitoring of the metabolic activity of treated cells. Power-time curves of growing recombinant Escherichia coli cell suspensions, treated with different kanamycin doses, were recorded. The extent of the effect was evaluated by changes in the slopes of the microcalorimetric curves and the kinetics of the drug action was interpreted from the time at which these changes reached their maximum values and maintained their maximum values. Experimental dose-effect relationships conform to the median-effect principle of the mass-action law: fa/(1-fa)=(D/D50)^m. A plot of y=lg[(fa)^1-1]^-1 versus x=lg D gives the slope m, D50 and R∞. The experimental results revealed that high concentration of kanamycin had an inhibitory effect on the growth of recombinant Escherichia coli B 1 in the lg phase, and had a promoting effect in the stationary period. Moreover, it was demonstrated that microcalorimetry was a reliable method for the detection of modulatory effects in biology. 相似文献
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Synthesis, Characterization and Properties of Tri-substitute Potassium Salt of Trinitrophloroglucinol 总被引:1,自引:0,他引:1
The title complex [K3(TNPG)·(H2O)2]n was synthesized by the reaction of the aqueous solutions of trinitrophlomglucinol (TNPG) with KHCO3. The complex was characterized by elemental analysis and FTIR spectroscopy, and its single crystal structure was determined by X-ray diffraction analysis. The structural analysis demonstrates that two different coordination modes of K cations [K(1) and K(2)] are around TNPG^3- anions in complex [Ka(TNPG)·(H2O)2]n, where the coordination numbers are eight. All K atoms coordinate with O atoms of phenolic hydroxyl group and nitro-group simultaneously. The thermolysis of the [Ka(TNPG) · (H2O)2]n has been investigated by using differential scanning calorimetry (DSC) and thermogravimetry-derivative thermogravimetry (TG-DTG) at a heating rate of 10 ℃/min. The thermal decomposition processes of the title complex were comprised of one endothermic dehydration stage and one exothermic decomposition stage in 270-320℃, and the final decomposition residue contained KNC. Impact and friction sensitivity results of the complex revealed its sensitive nature towards mechanical stimuli. The experiments verified that the complex has some characteristics of explosive. 相似文献
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在纳米级Fe3O4作为种子, 过量的盐酸羟胺为还原剂的条件下, 将Au3+在分散于水相中的Fe3O4胶态种子表面还原为Au0, 得到核壳结构, 粒径为170 nm左右的Fe3O4/Au磁性复合微粒, 并对磁性复合微粒的制备条件进行了优化. 通过激光粒度散射仪和透射电子显微镜分析了不同条件下磁性复合微粒的粒径分布及形貌, 结果表明: Fe3O4种子的磁响应性、悬浮稳定性以及种子表面Au3+的还原条件等是得到单分散性、粒径均一、磁响应性和悬浮性能好的胶态Fe3O4/Au复合微粒的主要影响因素. 通过紫外-可见分光光度计对Fe3O4/Au复合微粒的扫描分析发现, 磁性复合微粒在可见光区域呈现与胶体金类似的特征吸收峰, d (0.5) =168 nm的Fe3O4/Au磁性复合微粒的最大吸收峰位于波长625 nm处. 相似文献
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T-jump/FT-IR spectroscopy was used to study the rapid thermal decomposition activity of [Pb2(TNR)2(CHZ)2(H2O)2]·4H2O and Cd(CHZ)2(TNR)(H2O) under 0.1 MPa Ar atmosphere. The results show that the main gaseous products of [Pb2(TNR)2(CHZ)2(H2O)2]·4H2O are NH3, H2O and HONO, while CO and NO are the major gaseous products of flash pyrolysis of Cd(CHZ)2(TNR)(H2O). Thus Cd(CHZ)2(TNR)(H2O) is not an eco-friendly and chemically compatible primary explosive. Both compounds liberate volatile metal carbonate, oxide and isocyanate compounds. The combustion temperature and products of the two compounds were calculated by Real code. The results of theoretical calculation show that the combustion temperature of [Pb2(TNR)2(CHZ)2(H2O)2].4H2O is higher than that of Cd(CHZ)2(TNR)(H2O), there is no HNCO in the combus- tion products and the amount of NO is less than the experiment result from T-jump/FTIR. 相似文献