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91.
Extremely localized molecular orbitals (ELMOs), namely orbitals strictly localized on molecular fragments, are easily transferable from one molecule to another one. Hence, they provide a natural way to set up the electronic structure of large molecules using a data base of orbitals obtained from model molecules. However, this procedure obviously increases the energy with respect to a traditional MO calculation. To gain accuracy, it is important to introduce a partial electron delocalization. This can be carried out by defining proper optimal virtual orbitals that supply an efficient set for nonorthogonal configurations to be employed in VB-like expansions. 相似文献
92.
93.
Ming Guo Jue Wang Man Xiong Ronghui Wu Xuejuan Yang Jianzhong Zhou Minghui Li Jiajun Li 《大学化学》1986,35(12):237-246
In order to improve university laboratory teaching and practical education under the background of information technology, as well as overcome the difficulty for practical training, develop a virtual simulation experiment platform for rapid pyrolysis of natal materials and high-performance liquid chromatographic (HPLC) detection of its components. The experiment integrates the actual operation process of the plant to produce cleaved products by rapid pyrolysis of biomass with HPLC detection. The virtual experiment is divided into biomass sample pretreatment, rapid biomass pyrolysis, bio-oil extraction, and HPLC determination of complex components, making the biomass cleavage workshop "real" through simulation. This virtual simulation experiment fully integrates the utilization of biomass resources and basic chemistry courses (such as organic chemistry, instrumental analysis, chemical engineering principles, etc.), which are widely involved in agricultural and forestry majors with advantageous characteristics value. 相似文献
94.
95.
96.
I. Kuselman 《Accreditation and quality assurance》1998,3(3):131-133
It is argued that results of uncertainty calculations in chemical analysis should be taken into consideration with some caution
owing to their limited generality. The issue of the uncertainty in uncertainty estimation is discussed in two aspects. The
first is due to the differences between procedure-oriented and result-oriented uncertainty assessments, and the second is
due to the differences between the theoretical calculation of uncertainty and its quantication using the validation (experimental)
data. It is shown that the uncertainty calculation for instrumental analytical methods using a regression calibration curve
is result-oriented and meaningful only until the next calibration. A scheme for evaluation of the uncertainty in uncertainty
calculation by statistical analysis of experimental data is given and illustrated with examples from the author's practice.
Some recommendations for the design of corresponding experiments are formulated. 相似文献
97.
Guo-xiang Xu Lu Qi Bi-tao Yu Lei Wen Department of Applied Chemistry College of Chemistry Molecular Engineering Peking University Beijing China Department of Inorganic Nonmetal Materials School of Materials Science Engineering University of Science Technology Beijing Beijing China 《高分子科学》2006,(3):307-313
PVC disulfide (2SPVC) was synthesized by solution crosslink and its molecular structure was confirmed by infrared spectrum. 2SPVC's specific area is 36.1 m2·g-1 tested by stand BET method, and granularity experiment gives out the particle size of d0.5= 11.3μm. With SEM (Scanning Electron Microscope) experiment the surface morphology and particle shape of 2SPVC were observed. Cyclic voltammetry (scan rate: 0.5 mV·s-1) shows that 2SPVC experience an obvious S-S redox reaction in charge-discharge process. When 2SPVC was used as cathode material for secondary lithium battery in a 1 mol·L-1 solution of lithium bis(trifluoromethylsulfonyl) imide (Li(CF3SO2)2N) in a 5:45:50 volume ratio mixture of o-xylene (oxy), diglyme (DG) and dimethoxymethane (DME) at 30℃, the first discharge capacity of 2SPVC is about 400.3 mAh·g-1 which is very close to its theoretical value (410.5 mAh·g-1) at a constant discharge current of 15 mA·g-1. It can retain at about 346.1 mAh·g-1 of discharge capacity after 30 charge-discharge cycles. So 2SPVC is a very promising cathode candidate for rechargeable lithium batteries. 相似文献
98.
A. Puhalskii 《Queueing Systems》1995,21(1-2):5-66
We establish the large deviation principle (LDP) for the virtual waiting time and queue length processes in the GI/GI/1 queue. The rate functions are found explicitly. As an application, we obtain the logarithmic asymptotics of the probabilities that the virtual waiting time and queue length exceed high levels at large times. Additional new results deal with the LDP for renewal processes and with the derivation of unconditional LDPs for conditional ones. Our approach applies in large deviations ideas and methods of weak convergence theory.This work was supported in part by AT&T Bell Labs. 相似文献
99.
热敏电阻温度计的设计与制作 总被引:1,自引:0,他引:1
本文介绍了设计性实验“热敏电阻的设计与制作”的实施情况。说明了只要选题合适、要求恰当,设计性实验不仅可行,而且对物理实验训练的总结提高十分有效。 相似文献
100.
We consider a matched queueing network PH/M/coPH/PH/1, where the output of the first subsystem PH/M/c is regarded as one of the inputs of the second subsystem and matched with another input of PH-renewal process, and they are served by a single server with PH-service-distribution. The stationary state probabilities, the distribution of the virtual waiting times in the two subsystems, and the distribution of the total virtual waiting time are derived.The work was supported by the Max-Planck-Gesellschaft, Germany, and the Chinese Academy ofSciences. 相似文献