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51.
The adsorption of asymmetrical triblock copolymers from a non-selective solvent on solid surface has been studied by using Scheutjens-Fleer mean-field theory and Monte Carlo simulation method on lattice model. The main aim of this paper is to provide detailed computer simulation data, taking A8-kB20Ak as a key example, to study the influence of the structure of copolymer on adsorption behavior and make a comparison between MC and SF results. The simulated results show that the size distribution of various configurations and density-profile are dependent on molecular structure and adsorption energy. The molecular structure will lead to diversity of adsorption behavior. This discrepancy between different structures would be enlarged for the surface coverage and adsorption amount with increasing of the adsorption energy. The surface coverage and the adsorption amount as well as the bound fraction will become larger as symmetry of the molecular structure becomes gradually worse. The adsorption layer becomes thicker with increasing of symmetry of the molecule when adsorption energy is smaller but it becomes thinner when adsorption energy is higher. It is shown that SF theory can reproduce the adsorption behavior of asymmetrical triblock copolymers. However, systematic discrepancy between the theory and simulation still exists.The approximations inherited in the mean-filed theory such as random mixing and the allowance of direct back folding may be responsible for those deviations. 相似文献
52.
53.
电站锅炉系统性能仿真模型的建立 总被引:1,自引:0,他引:1
1引言根据热力学第二定律,燃料中的化学拥将近一半损失在锅炉的燃烧与传热过程中。因此,优化锅炉性能对降低整个火电机组的煤耗率具有明显效果。完整的锅炉系统由磨煤机、送风机、一次风机、弓讯机、炉膛、汽包、过热器、再热器、省煤器、空气预热器等单元组成,这些单元之间的联结错综复杂。本文建立了锅炉系统中通用单元的性能模型,并在此基础上,对锅炉系统的结构特点进行了分析,利用过程系统工程中的序贯模块法建立了整个锅炉系统的性能模型。对单元的划分、回路的切断及断裂流股的收敛与迭代策略提出了自己的观点。最后根据生产厂… 相似文献
54.
55.
W. Kockelmann M. Hofmann O. Moze S.J. Kennedy K.H.J. Buschow 《The European Physical Journal B - Condensed Matter and Complex Systems》2002,30(1):25-32
The element distributions and the magnetic ordering behaviour of compounds RNi10Si2 (R
=
Tb, Dy, Ho, Er, Tm) have been studied by neutron powder diffraction down to temperatures of 1.6 K. The compounds crystallize
in an ordered variant of the ThMn12 structure type in the tetragonal space group P4/nmm. An ordered 1:1 distribution of Ni and Si on sites 4d and 4e, respectively,
corresponds to a modulation vector [0, 0, 1] with respect to the space group I4/mmm of the ThMn12 structure. TbNi10Si2 orders antiferromagnetically below T
N
= 4.5 K with a magnetic propagation vector of [0, 0, 1/2]. The magnetic Tb moments, 8.97(2) /Tb atom at 1.6 K, are aligned along the c-axis. The Ni sites in TbNi10Si2 do not carry any ordered magnetic moments. The compounds with R
=
Dy, Ho, Er, and Tm are paramagnetic down to 1.6 K and 3.0 K, respectively.
Received 10 July 2002 / Received in final form 12 September 2002 Published online 29 October 2002 相似文献
56.
We consider the isothermal flow through a cylindrical flat chamber, a model of some particular heat exchanger, for which LDV measurements and a numerical simulation have been performed. Experimental results show the establishment of an important vortex zone, the secondary flow extending all along the chamber radius. This observation leads to an expected significant increase of the fluid mixing. Results issued from the numerical simulation appear to be in close agreement with experimental data. Nevertheless, the k–ε model used here must be improved to obtain a better approach near the vortex centre. To cite this article: S. Petitot et al., C. R. Mecanique 330 (2002) 593–599. 相似文献
57.
Quantitative H–Al distances in acid sites of two zeolites with MFI and IFR framework topology were obtained by numerical simulation of 1H{27Al} rotational echo adiabatic passage double resonance (REAPDOR) experiments. A 27Al offset-dependent data set yields for each resolved 1H NMR line a corresponding nuclear electric quadrupole coupling constant of the neighboring 27Al site. This information is used for analyzing a second data set for on-resonance irradiation, where the dipolar evolution time (number of rotor cycles) was varied, to yield the 1H–27Al dipolar coupling constant. Numerical simulations indicate that the REAPDOR method does not depend significantly on the polar angles, defining the orientation of the electric field gradient tensor of 27Al with respect to the Al–H dipolar vector. In contrast, the transfer of populations in double resonance sequence is sensitive to these angles, and it can be thus used to measure them. 相似文献
58.
用分子动力学方法模拟了空位在金刚石近(001)表面的扩散过程,研究了温度对空位扩散的影响.结果表明,当温度为1000K左右时,位于近表面第二层上的空位开始向表面运动;当温度在1400—2000K时,空位完全扩散到表面.这与实验结果和其他计算结果符合得很好.同时发现,温度为1400—1800K时,空位的扩散经历了两次迁移运动,其分别对应了均方位移图中的两个极大值.在不施加任何约束的条件下得到了空位的动态扩散路径,空位在金刚石近(001)表面的扩散势垒约为042eV.并探讨了一定温度下空位数目增多及其不同排列
关键词:
金刚石
空位
扩散
分子动力学 相似文献
59.
A convergent-barrel (CB) cold spray nozzle was designed through numerical simulation. It was found that the main factors influencing significantly particle velocity and temperature include the length and diameter of the barrel section, the nature of the accelerating gas and its pressure and temperature, and the particle size. Particles can achieve a relatively low velocity but a high temperature under the same gas pressure using a CB nozzle compared to a convergent-divergent (CD) nozzle. The experiment results with Cu powder using the designed CB nozzle confirmed that particle deposition can be realized under a lower gas pressure with a CB nozzle. 相似文献
60.
This paper describes the performance and simulation of a compact integrated optical processor for the real-time reconstruction of two-dimensional images in airborne stripmap synthetic aperture radar applications. The functional behavior of the processor is explained in some detail. The design criteria are briefly given. The simulation step allowed the main processor characteristics and properties to be identified. A number of comparisons were obtained in airborne SAR mission scenarios between the predictions of the optical device and those achieved by the modern electronic digital approach, based on the wavefront reconstruction method by matched filtering. 相似文献