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Li G Artamonov M Rabitz H Wang SW Georgopoulos PG Demiralp M 《Journal of computational chemistry》2003,24(5):647-656
High-dimensional model representation (HDMR) is a general set of quantitative model assessment and analysis tools for improving the efficiency of deducing high dimensional input-output system behavior. RS-HDMR is a particular form of HDMR based on random sampling (RS) of the input variables. The component functions in an HDMR expansion are optimal choices tailored to the n-variate function f(x) being represented over the desired domain of the n-dimensional vector x. The high-order terms (usually larger than second order, or equivalently beyond cooperativity between pairs of variables) in the expansion are often negligible. When it is necessary to go beyond the first and the second order RS-HDMR, this article introduces a modified low-order term product (lp)-RS-HDMR method to approximately represent the high-order RS-HDMR component functions as products of low-order functions. Using this method the high-order truncated RS-HDMR expansions may be constructed without directly computing the original high-order terms. The mathematical foundations of lp-RS-HDMR are presented along with an illustration of its utility in an atmospheric chemical kinetics model. 相似文献
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95.
湍流大气中光波闪烁的圆环孔径平均因子 总被引:2,自引:1,他引:2
利用弱起伏条件下球面波在大气湍流中传输的光强起伏(闪烁)理论和圆环孔径滤波函数,获得了圆环孔径平均因子的精确表达式。将圆环孔径平均因子关于一个无量纲参量(孔径半径与菲涅耳尺度的比值)拟合成2阶多项式,再找出多项式系数与孔径内外径之比的函数关系,获得了圆环孔径平均因子关于该参量和孔径内外径之比的函数关系式。通过误差分析确定了拟合关系式的适用范围,在此范围内,拟合式与精确式的相对误差小于25%。分别用Tatarskii谱和修正Hill谱分析了湍流内尺度对圆环孔径平均因子的影响,结果显示:在其他条件不变的情况下,内尺度越大,孔径平均效应相对越小。 相似文献
96.
Quan Shi Narendiran Vitchuli Joshua Nowak Zhan Lin Bingkun Guo Marian Mccord Mohamed Bourham Xiangwu Zhang 《Journal of Polymer Science.Polymer Physics》2011,49(2):115-122
The electrospinnability of polyethylene oxide (PEO) was manipulated by atmospheric plasma treatment of pre‐electrospinning solutions. Conductivity, viscosity, and surface tension of PEO solutions increased after plasma treatment, and the plasma effect remained longer when the solution concentrate increased. Both untreated and treated solutions were then electrospun, and the morphology of the resultant nanofibers was observed by SEM. Atmospheric plasma treatment improved the electrospinnability of PEO solutions and led to less beads and finer diameter distribution in the resultant nanofibers. Additionally, plasma treatment of the pre‐electrospinning solutions affected the crystal structure of resultant nanofibers. These results suggest that atmospheric plasma treatment is a feasible approach to improve the electrospinnability of polymer solutions and can used to control the structure of electrospun nanofibers. © 2010 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys, 2011 相似文献
97.
This investigation concerns numerical calculation of turbulent forced convective heat transfer and fluid flow in straight ducts using the RNG (Re-Normalized Group) turbulence method. A computational method has been developed to predict the turbulent Reynolds stresses and turbulent heat fluxes in ducts with different turbulence models. The turbulent Reynolds stresses and other turbulent flow quantities are predicted with the RNG κ?ε model and the RNG non-linear κ-ε model of Speziale. The turbulent heat fluxes are modeled by the simple eddy diffusivity (SED) concept, GGDH and WET methods. Two wall functions are used, one for the velocity field and one for the temperature field. All the models arc implemented for an arbitrary three dimensional duct. Fully developed condition is achieved by imposing cyclic boundary conditions in the main flow direction. The numerical approach is based on the finite volume technique with a non-staggered grid arrangement. The pressure-velocity coupling is handled by using the SIMPLEC-algorithm. The convective terms are treated by the QUICK, scheme while the diffusive terms are handled by the central-difference scheme. The hybrid scheme is used for solving the κ and ε equations. The overall comparison between the models is presented in terms of friction factor and Nusselt number. The secondary flow generation is also of major concern. 相似文献
98.
T. Portolés J. V. Sancho F. Hernández A. Newton P. Hancock 《Journal of mass spectrometry : JMS》2010,45(8):926-936
The potential applications of a new atmospheric pressure source for GC‐MS analysis have been investigated in this work. A list of around 100 GC‐amenable pesticides, which includes organochlorine, organophosphorus and organonitrogenated compounds, has been used to evaluate their behavior in the new source. Favoring the major formation of the molecular ion in the source has been the main goal due to the wide‐scope screening possibilities that this fact brings in comparison with the traditional, highly fragmented electron ionization spectra. Thus, the addition of water as modifier has been tested as a way to promote the generation of protonated molecules. Pesticides investigated have been classified into six groups according to their ionization/fragmentation behavior. Four of them are characterized by the abundant formation of the protonated molecule in the atmospheric pressure source, mostly being the base peak of the spectrum. These results show that wide‐scope screening could be easily performed with this source by investigating the presence of the protonated molecule ion, MH+. The developed procedure has been applied to pesticide screening in different food samples (nectarine, orange and spinach) and it has allowed the presence of several pesticides to be confirmed such as chlorpyriphos ethyl, deltamethrin and endosulfan sulfate. The availability of a quadrupole time‐of‐flight instrument made it feasible to perform additional MS/MS experiments for both standards and samples to go further in the confirmation of the identity of the detected compounds. Results shown in this paper have been obtained using a prototype source which exhibits promising features that could be applied to other analytical problems apart from those illustrated in this work. Copyright © 2010 John Wiley & Sons, Ltd. 相似文献
99.
XU GaoChao LIU RuiQuan & WANG Jin College of Chemistry Chemical Engineering Xinjiang University Urumqi China 《中国科学B辑(英文版)》2009,(8)
Samaria-doped ceria Ce0.8Sm0.2O2-δ(SDC) and SmFe0.7Cu0.3-xNixO3 have been synthesized by the sol-gel method and characterized by X-ray diffraction(XRD),transmission electron microscopy(TEM) and scanning electron microscopy(SEM).The electrochemical synthesis of ammonia was investigated at atmospheric pressure and low temperature,using the SFCN materials as the cathode,a Nafion membrane as the electrolyte,nickel-doped SDC(Ni-SDC) as the anode and silver-platinum paste as the current collector.Ammonia was synt... 相似文献
100.
大气压非平衡等离子体由于其独特的非平衡特性,可为甲烷和二氧化碳稳定温室气体分子活化和重整提供非热平衡和活化环境.本文采用了零维等离子体化学反应动力学模型,考虑了详细的CH4/CO2等离子体化学反应集,重点研究了反应气体CH4/CO2摩尔分数(5%—95%)对大气压非平衡等离子体甲烷干法重整制合成气和重要含氧化合物的影响.首先,给出了进料气体不同体积比时电子密度和温度随时间的演化规律,结果表明初始甲烷摩尔分数的提高有利于获得较高的电子密度和电子温度.随后,讨论了主要自由基和离子数密度在不同的甲烷摩尔分数下随着时间的变化规律,并给出了反应气体的转化率、合成气体和重要含氧化合物的选择性.此外,还明确了合成气和含氧化合物主要生成和损耗的化学反应路径,发现甲基和羟基是合成含氧化合物的关键中间体.最后,归纳总结给出了主要等离子体粒子之间的总体等离子体化学反应流程图. 相似文献