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61.
62.
采用密度泛函UB3LYP/6–311+G(2d)方法计算研究了Fe+在基态和激发态与CO与N2O反应的反应机理。全参数优化了反应势能面上各驻点的几何构型,用频率分析方法和内禀反应坐标(IRC)方法对过渡态进行了验证,并用UB3LYP/6–311++G(3df,3pd)、单点垂直激发等方法分别进行各驻点单点能校正,四重态和六重态反应势能面交叉点CP确定,计算结果表明,该反应为两步反应,且反应机理都为插入—消去反应,势能面上的两个交叉点能够有效的降低反应的活化能,这在动力学和热力学上都是有利的。 相似文献
63.
ABSTRACTNewton trajectories are used for the Frenkel–Kontorova model of a finite chain with free-end boundary conditions. We optimise stationary structures, as well as barrier breakdown points for a critical tilting force were depinning of the chain happens. These special points can be obtained straight forwardly by the tool of Newton trajectories. We explain the theory and add examples for a finite-length chain of a fixed number of 2,?3,?4,?5 and 23 particles. 相似文献
64.
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66.
Tejas Patel Goutam Ghosh Shin-ichi Yusa Pratap Bahadur 《Journal of Dispersion Science and Technology》2013,34(8):1111-1118
The effect of different kinds of additives (electrolytes, nonelectrolytes, hydrotropes, and surfactants) on the cloud point (CP) of low molecular weight and narrow dispersed poly(n-isopropylacrylamide) (PNIPAM) synthesized via reversible addition-fragmentation chain transfer (RAFT) controlled radical polymerization was examined. The CP showed a concentration dependent variation and it is greatly modified in the presence of additives. The size of the random polymer coil at 30°C obtained from dynamic light scattering (DLS) measurements is often influenced by the presence of additives. We have explained the effects of different additives on PNIPAM in terms of their interaction with polymer and resultant changes in the coil structure. 相似文献
67.
采用基于拉普拉斯算符聚焦形貌恢复方法,提出了模拟目标深度测量的数值模型。数值模拟的核心是基于通过几何光学预测的理想图像的卷积与透镜广义孔径函数的多色点扩散函数,即用聚焦误差替代抛物线圆柱形貌或高斯函数。该模型可以使用基于聚焦形貌恢复方法的传感器真实组件参数、光源光谱、光学系统离差、相机的光谱灵敏度。提出了光学系统离差(消球差、消色差、色差)对确定目标表面形貌的精确度和可靠性的影响。结果表明,该模型可以有效提高实验效率,缩短时滞,降低成本。 相似文献
68.
Z. P. Niu Z. M. Zheng D. Y. Xing 《The European Physical Journal B - Condensed Matter and Complex Systems》2007,60(3):281-287
Four-component Bogoliubov-de Gennes equations are applied to study
tunneling conductance spectra of ferromagnet/ferromagnet/d-wave
superconductor (F1/F2/d-wave S) tunnel junctions and to find
out signs of spin-triplet pairing correlations induced in the
proximity structure. The pairing correlations with equal spins
arises from the novel Andreev reflection (AR), which requires at
least three factors: the usual AR at the F2/S interface, spin
flip in the F2 layer, and superconducting coherence kept up in
the F2 layer. Effects of angle α between magnetizations of
the two F layers, polarizations of the F1 and F2 layers, the
thickness of the F2 layer, and the orientation of the d-wave S crystal on the tunneling conductance are investigated. A conversion
from a zero-bias conductance dip at α = 0 to a zero-bias
conductance peak at a certain value of α can be seen as a
sign of generated spin-triplet correlations. 相似文献
69.
For self-interstitial atom (SIA) clusters in various concentrated alloys, one-dimensional (1D) migration is induced by electron irradiation around 300 K. But at elevated temperatures, the 1D migration frequency decreases to less than one-tenth of that around 300 K in iron-based bcc alloys. In this study, we examined mechanisms of 1D migration at elevated temperatures using in situ observation of SUS316L and its model alloys with high-voltage electron microscopy. First, for elevated temperatures, we examined the effects of annealing and short-term electron irradiation of SIA clusters on their subsequent 1D migration. In annealed SUS316L, 1D migration was suppressed and then recovered by prolonged irradiation at 300 K. In high-purity model alloy Fe-18Cr-13Ni, annealing or irradiation had no effect. Addition of carbon or oxygen to the model alloy suppressed 1D migration after annealing. Manganese and silicon did not suppress 1D migration after annealing but after short-term electron irradiation. The suppression was attributable to the pinning of SIA clusters by segregated solute elements, and the recovery was to the dissolution of the segregation by interatomic mixing under electron irradiation. Next, we examined 1D migration of SIA clusters in SUS316L under continuous electron irradiation at elevated temperatures. The 1D migration frequency at 673 K was proportional to the irradiation intensity. It was as high as half of that at 300 K. We proposed that 1D migration is controlled by the competition of two effects: induction of 1D migration by interatomic mixing and suppression by solute segregation. 相似文献
70.
Juanxia Kang Yongcheng Wang Jingjing Wu Zhiming Zhu 《International journal of quantum chemistry》2020,120(5):e26109
In order to further explore the detailed reaction mechanism of carbon dioxide activated by [Re(CO)2]+ complex, CCSD(T) methods was performed to determine related potential energy surface (PES). Crossing point is determined by using a partially optimized method. The result shows that larger spin-orbital coupling (155.37 cm−1) and intersystem crossing probabilities in spin-forbidden region causes the electron to spin flip at the minimum energy crossing point and access to the lower singlet PES. Nonadiabatic rate constant k is estimated to be quite rapid, so transition state (1TS1) is rate-controlled steps. In addition, the electronic structure of oxygen-atom transfer process is further analyzed by localized molecular orbital and Mayer bond order. The analysis finds that the form of main bonding orbital is the electron contribution from the p(O) in CO2 to the empty d(Re) orbital. 相似文献