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101.
102.
Brian D. Hudson Ashley R. George Martyn G. Ford David J. Livingstone 《Journal of computer-aided molecular design》1992,6(2):191-201
Summary Molecular dynamics simulations have been performed on a number of conformationally flexible pyrethroid insecticides. The results indicate that molecular dynamics is a suitable tool for conformational searching of small molecules given suitable simulation parameters. The structures derived from the simulations are compared with the static conformation used in a previous study. Various physicochemical parameters have been calculated for a set of conformations selected from the simulations using multivariate analysis. The averaged values of the parameters over the selected set (and the factors derived from them) are compared with the single conformation values used in the previous study. 相似文献
103.
Pappa A. Kyriakou S. Mikedi K. Tzamtzis N. Statheropoulos M. 《Journal of Thermal Analysis and Calorimetry》2004,78(2):415-426
The design, the abilities and a characteristic application of an in-house made interface for combining thermogravimetry (TG)
with mass spectrometry (MS) are presented. The TG-MS interface consists mainly of three co-axial tubes. The position of the
intermediate tube was determined after calculation of the temperature profile at the TG furnace exit tube. The inner tube
position was determined taking into consideration its protection against condensation of heavy molecules and the time delay
for the transfer of the evolved gases. This interface allows either continuous sampling and transferring of the evolved gases
from the TG to the MS or repetitive introduction of short sampling pulses of TG evolved gases to MS. The interface is capable
of coupling various commercial instruments. In the present work two configurations of this interface are demonstrated. Finally
an example of application of this interface on forest fuel pyrolysis is presented.
This revised version was published online in July 2006 with corrections to the Cover Date. 相似文献
104.
中性载体阳离子电极膜电化学的计算机数字模拟 总被引:1,自引:0,他引:1
对中性载体阳离子电极膜3种可能的传输模式进行了数字模拟,研究了淌度、浓度、配合物稳定常数以及阴离子亲脂性对电极电位响应的影响。模拟结果对于廓清这类电极响应机理,解释有关实验现象及指导新电极设计提供了有用的信息。 相似文献
105.
Nicole Fietkau Fran?ois G Chevallier Li Jiang Timothy G J Jones Richard G Compton 《Chemphyschem》2006,7(10):2162-2167
The size of a glass sphere positioned in the center of a microdisk electrode is determined by using a simple electrochemical procedure and is confirmed, additionally, by a microscopical measurement of the sphere at the time of the electrochemical measurement. The cyclic voltammetric response of the naked electrode and of the electrode with the sphere positioned in its center is recorded over a wide range of scan rates (0.002-1.5 V s(-1)). The size of the sphere is then determined by comparison of the experimental voltammogram with simulations for each individual scan rate. 相似文献
106.
Rivard C. J. Himmel M. E. Vinzant T. B. Adney W. S. Wyman C. E. Grohmann K. 《Applied biochemistry and biotechnology》1989,(1):461-478
Economic evaluations of the capital costs for anaerobic digestion systems for gas production show that the reactor is a significant
cost component. The successful application of high solids digestion of processed MSW (e.g., greater than 10% solids within
the digester) would allow a decrease in reactor volume with maintenance of relatively high gas production rates. However,
high solids slurries do not mix well in conventional stirred tank reactors. A horizontal shaft, hydraulically driven reactor
was designed and fabricated to test the anaerobic digestion of high solids concentrations. Digester performance was evaluated
as a function of experimental parameters such as nutrient requirements, feeding rates, pH control, and agitator design/ rotation
speed; horsepower of mixing was also evaluated for the reactor. Several startup protocols were examined to obtain a biologically
stable anaerobic fermentation at high solids levels. 相似文献
107.
The recent progress of wide bandgap (WBG) donor polymers for non-fullerene polymer solar cells (NF-PSCs) were reviewed in detail, which was classified by D-type and D-A type molecular backbones to discuss the related structure-property correlations and put forward an outlook for future innovations. 相似文献
108.
109.
用分子动力学模拟方法 (MD)研究了 3 0 0K时钙钛矿型CaSiO3 ,从高压到负压的解压缩过程 .MD模拟获得的P V关系与实验数据相近 ,与已报道的MD模拟数据基本一致 ,所得体积模量也在实验数据分布范围内 .减压缩和重压缩的MD模拟数据与实验结果相似 .钙钛矿型CaSiO3 解压缩成非晶态时 ,存在两个结构破坏阶段 :破坏硅氧八面体和破坏钙氧二十面体 .当钙氧二十面体被破坏后 ,重压缩不能得到钙钛矿型结构 .只要钙氧二十面体未被破坏 ,重压缩可恢复钙钛矿型结构 .本研究得到的结果尚未见相关报道 .由MD模拟数据计算了CaSiO3 系统的红外光谱 ,分析这些数据可知钙钛矿型CaSiO3 解压缩非晶化是一个二阶软模相变 .研究表明钙钛矿型CaSiO3 结构存在一个等容的亚稳极限 ,其解压缩非晶化是一个受动力学控制的亚稳状态 . 相似文献
110.