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51.
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Kinetics of radical‐molecule reactions in aqueous solution: A benchmark study of the performance of density functional methods
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The performance of 18 density functional approximations has been tested for a very challenging task, the calculations of rate constants for radical‐molecule reactions in aqueous solution. Despite of the many difficulties involved in such an enterprise, six of them provide high quality results, and are recommended to that purpose. They are LC‐ωPBE, M06‐2X, BMK, B2PLYP, M05‐2X, and MN12SX, in that order. This trend was obtained using experimental data as reference. The other relevant aspects used in this benchmark are: (i) the SMD model for mimicking the solvent; (ii) the conventional transition state, the zero‐curvature tunneling correction, and the limit imposed by diffusion for the calculation of the rate constants. Even though changing any of these aspects might alter the trend in performance, at least, when using them, the aforementioned functionals can be successfully used to obtain high quality kinetic data for the kind of reactions investigated in this work. © 2014 Wiley Periodicals, Inc. 相似文献
53.
为提高某中波红外探测器的图像质量,设计了基于FPGA的红外图像实时处理系统,系统能够完成实时的非均匀性校正与盲元补偿处理。介绍了目前常用的非均匀性校正、盲元识别和补偿算法,并结合实际工程需求采用多点法进行非均匀性校正以及8点平均法进行盲元补偿。在仿真实验成功的基础上,基于FPGA平台构建了硬件平台。系统可以实现系数自定义更新,可以手动或自动完成非均匀性较正系数计算,以及实现盲元列表的自动更新操作。利用某国产中波红外探测器对处理系统进行了测试试验,实验结果表明:校正后图像非均匀性0.3%,盲元率0.001%。系统工作稳定、可靠,图像处理满足实时性和精度要求。 相似文献
54.
Scene-based non-uniformity correction (SBNUC) algorithms are an important part of infrared image processing; however, SBNUC algorithms usually cause two defects: (1) ghosting artifacts and (2) over-correction. In this paper, we use the absolute difference based on guided image filter (AD-GF) method to validate the performance of SBNUC algorithms. We obtain a self-separation source using the improved guided image filter to process the input image, and use the self-separation source to obtain the space-high-frequency parts of the input image and the corrected image. Finally, we use the absolute difference between the two space-high-frequency parts as the evaluation result. Based on experimental results, the AD-GF method has better robustness and can validate the performance of SBNUC algorithms even if ghosting artifacts or over-correction occur. Also the AD-GF method can measure how SBNUC algorithms perform in the time domain, it’s an effective evaluation method for SBNUC algorithm. 相似文献
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针对认知无线电网络(CRN)中空闲频谱感知困难的问题,本文提出了基于前向纠错和差分进化算法的多节点频谱感知算法。首先,利用基于差分进化算法的协同检测完成信号感知;然后,研究了信道噪声对频谱感知性能的影响;最后,分析了前向纠错技术在信道存在噪声时对频谱感知性能的影响。仿真实验将纠错和无纠错控制信道的不同信噪比作为依据,采用三种不同的检测方法评估了本文算法。仿真实验结果表明,在存在噪声的认知无线电网络中,本文算法提高了系统的性能和检测概率,且协同感知算法的性能随着节点数目的增加而提高,该算法适合应用于实时性要求较高的应用程序。 相似文献
57.
To optimize the accuracy of near-infrared non-invasive hemoglobin (Hb) clinical detection, high-performance instrument and prepossessing algorithm have been investigated. A near-infrared spectrophotometric system was constructed adopting InGaAs detector array with 16 pixels and plane grating spectrometer to obtain high signal noise ratio (SNR) spectral data. In our experiment, we applied the device independently to collect spectra data from 91 volunteers’ fingertips non-invasively. Two prediction tests were conducted to verify the effects of preprocessing algorithms improving the accuracy of near-infrared Hb detection and exclude the occasionality of satisfactory results in a single trial. Our non-invasive Hb detection methods were based on partial least squares (PLS). In each test, PLS, MSC coupled with PLS, DOSC coupled with PLS, three methods for non-invasive Hb detection, were analyzed respectively. The results of two trials showed that only DOSC & PLS performed excellently in both predictive ability and stability, obviously better than other two methods. Relative RMSEP was 6.16% in predicting test 1, 6.08% in predicting test 2, almost reaching the requirements of clinical application. It indicates that our independent-developed high-performance instrument and the method DOSC coupled with PLS are promising in non-invasive Hb detection clinical application. 相似文献
58.
采用改进的反相高效液相色谱法(RP-HPLC)测定了持久性有机污染物(POPs)包括多环芳烃(PAHs)、多氯二苯并二恶英(PCDDs)、多氯二苯并呋喃(PCDFs)和十溴二苯乙烷(DBDPE)等的正辛醇-水分配系数(logKow)。采用保留时间双点校正法(DP-RTC)校正因色谱柱老化等引起的保留时间漂移。以37种有可靠logKow实验值的苯系物、PAHs、PCDD/Fs类似物为模型化合物,建立了logKow和外推至纯水相的保留因子logkw的定量结构-色谱保留关系(QSRR)模型,回归方程为logKow=(1.18±0.02)logkw+(0.36±0.11),其相关系数(R2)为0.985,交叉验证相关系数(R2cv)为0.983,标准偏差(SD)为0.16。进而,用4个已有可靠logKow实验值的验证化合物(联苯、芴、PCDD 1和PCDF 114)对模型进行了外部验证,表明RP-HPLC测得的logKow值与摇瓶法/慢搅法结果有很好的一致性,尤其是对疏水性强的化合物。采用该模型测定了29种特别受关注的POPs的logKow值,这些化合物的logKow实验值均未见报道。所建立的DP-RTC-HPLC是测定强疏水性POPs的logKow值的一种值得推荐的方法。 相似文献
59.
Dr. Kai Xue Dr. Riza Dervisoglu Dr. Heidrun Sowa Dr. Loren B. Andreas 《Chemphyschem》2020,21(15):1622-1626
The NMR pulse sequence CODEX (centerband-only detection of exchange) is a widely used method to report on the number of magnetically inequivalent spins that exchange magnetization via spin diffusion. For crystals, this rules out certain symmetries, and the rate of equilibration is sensitive to distances. Here we show that for 13C CODEX, consideration of natural abundance spins is necessary for crystals of high complexity, demonstrated here with the amino acid phenylalanine. The NMR data rule out the C2 space group that was originally reported for phenylalanine, and are only consistent with a larger unit cell containing eight magnetically inequivalent molecules. Such an expanded cell was recently described based on single crystal data. The large unit cell dictates the use of long spin diffusion times of more than 200 seconds, in order to equilibrate over the entire unit cell volume of 1622 Å3. 相似文献
60.
讨论了振动的振幅与周期的变化规律,给出了当质点质量m0与弹簧质量m之比趋于零与趋于无穷大以及系统水平放置时的振动解. 相似文献