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The title reaction has been used as an example to test the importance of using a hindered rotor treatment instead of a harmonic oscillator model for calculating vibrational partition functions corresponding to low-frequency internal rotation modes. First, a normal-mode analysis according to the Ayala and Schlegel's algorithm has been used to identify the internal rotation modes of methanethiol and the transition state structure. Then, after calculation of the energy barrier for each internal rotation, the corresponding hindered rotor partition functions have been calculated following the CW scheme of Chuang and Truhlar. The results show that the anharmonic treatment produces a rather modest improvement of the rate constants at room temperature or below. 相似文献
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C. Damas M. Adibnejad A. Benjelloun A. Brembilla M. C. Carré M. L. Viriot P. Lochon 《Colloid and polymer science》1997,275(4):364-371
Cationic amphiphilic polymers (e.g. polyvinylpyridinium bromides and polyvinylimidazo-lium bromides) adopt a compact coiled
form in aqueous solutions. In the case of former polymers, the resulting hydrophobic microdomains are evidenced only by fluorescence
spectroscopy if a molecular rotor (DMAC) is used as a fluorescent probe, while the behaviour of the latter can be studied
in aqueous solution by using both types of fluorescent probes, i.e., pyrene and the molecular rotor. The purpose of the present
investigation deals with a comparative study between the magnitude of the local viscosity and the polarity of the hydrophobic
microdomains generated by poly(3-hexadecyl-1-vinylimidazolium bromide) in an aqueous medium using pyrene and DMAC as fluorescent
probes. Moreover, the results are compared with the data obtained with micelles of conventional surfactants such as the homopolymer
repetitive unit model and CTAB.
Received: 3 June 1996 Accepted: 29 September 1996 相似文献
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The polypropylene (PP)/polystyrene (PS)/montmorillonite (MMT) blends were prepared by an innovative eccentric rotor extruder based on continuous elongational flow. Addition of MMT nanoparticles was found to reduce the PS droplet size and improve the compatibility of PP/PS. The MMT nanoparticles had clear intercalation and/or exfoliation structures and were located mostly at the interface of PP/PS. It was found that the intercalation and exfoliation of MMT was finished under the synergy of interfacial interaction and tensile deformation so that we called the mechanism as “MMT exfoliation mechanism induced by synergy of interface and tensile deformation”. The rheological analysis showed that incorporation of MMT led to an increase in complex viscosity to an optimum level (5 wt%), after which any further increase in MMT concentration decreased the complex viscosity. Moreover, the degree of crystallinity of blends was controlled by the heterogeneous nucleation effect of MMT and the inhibition effect of PS. 相似文献
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基于G4方法, 计算了1,3-丁二烯框架燃烧反应机理中102个物种的热力学数据, 并考察了振动非谐性、 频率校正因子以及受阻内转动对结果的影响. 结果表明, 考虑振动非谐性或采用不同的频率校正因子, 对热力学数据的影响不大; 考虑内转动后, 对热力学数据有较大影响. 而且考虑内转动后, 得到的热力学数据与实验热力学数据吻合得更好. 用所得热力学数据模拟了1,3-丁二烯的绝热燃烧温度以及点火延迟时间, 结果显示, 要得到可靠的绝热火焰温度, 对小分子(如CO和CO2等)的热力学数据需要采用实验结果. 将用所得热力学数据模拟得到的点火延迟时间, 与机理本身的热力学数据所得点火延迟时间进行对比, 二者差别显著, 表明所得热力学数据主要通过改变一些反应的逆反应速率常数来影响点火延迟时间. 进一步确定了用所得热力学数据对点火延迟时间有显著影响的一些物种. 相似文献
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Precision and sensitivity optimization of quantitative measurements in solid state NMR 总被引:2,自引:1,他引:1
Ziarelli F Viel S Sanchez S Cross D Caldarelli S 《Journal of magnetic resonance (San Diego, Calif. : 1997)》2007,188(2):260-266
This work presents a methodology for optimizing the precision, accuracy and sensitivity of quantitative solid state NMR measurements based on the external reference method. It is shown that the sample must be exclusively located within and completely span the coil region where the NMR response is directly proportional to the sample amount. We describe two methods to determine this "quantitative" coil volume, based on whether the probe is equipped or not with a gradient coil. In addition, to improve the sensitivity and the accuracy, an optimum rotor packing design is described, which allows the sample volume of the rotor to be matched to the quantitative coil volume. Experiments conducted on adamantane and NaCl, which are representative of a soft and hard material, respectively, show that one order of magnitude increase in experimental precision can be achieved with this methodology. Interestingly, the precision can be further improved by using the ERETIC method in order to compensate for most instrumental instabilities. 相似文献
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Two different order reduction methods of the deterministic and stochastic systems are discussed in this paper. First, the transient proper orthogonal
decomposition (T-POD) method is introduced based on the high-dimensional nonlinear dynamic system. The optimal order reduction conditions of the T-POD
method are provided by analyzing the rotor-bearing system with pedestal looseness fault at both ends. The efficiency of the T-POD method is verified via comparing with the results of the original system. Second, the polynomial dimensional
decomposition (PDD) method is applied to the 2 DOFs spring system considering
the uncertain stiffness to study the amplitude-frequency response. The numerical
results obtained by the PDD method agree well with the Monte Carlo simulation
(MCS) method. The results of the PDD method can approximate to MCS better
with the increasing of the polynomial order. Meanwhile, the Uniform-Legendre
polynomials can eliminate perturbation of the PDD method to a certain extent
via comparing it with the Gaussian-Hermite polynomials. 相似文献