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91.
太赫兹在高速率通信、高分辨力雷达等方面具有广阔的应用前景,而对太赫兹辐射的大气传输特性及其规律进行系统的理论与实验研究则是发展利用该频谱资源的基础条件。对大气作用于太赫兹频段电磁辐射的吸收衰减进行了实验测试研究。通过双光路的差分系统设计,尽可能地减小太赫兹辐射源输出功率不稳定性所产生的系统误差,完成大气模拟环境下太赫兹波段多个频点传输的功率变化测定,以探索大气环境对不同频段THz波衰减的规律性;同时,建立太赫兹大气传输特性动态数据库对海量大气环境数据进行有效地分析,为实验数据处理及理论研究提供支持。收稿日期:; 修订日期: 相似文献
92.
分析与综述了医学图像归档与通信系统(PictureArchivingandCommunicationSystem,简称PACS的研究状况,提出了适用于国内医院的PACS设计方案,并对建立国内PACS的著于问题进行了探讨.实践表明该系统设计合理,通用性强,适合国内医院现代化管理的要求. 相似文献
93.
Ruiqin Xu;Zhongming Jiang;Qin Yang;Julien Bloino;Malgorzata Biczysko; 《Journal of computational chemistry》2024,45(21):1846-1869
Advanced vibrational spectroscopic experiments have reached a level of sophistication that can only be matched by numerical simulations in order to provide an unequivocal analysis, a crucial step to understand the structure-function relationship of biomolecules. While density functional theory (DFT) has become the standard method when targeting medium-size or larger systems, the problem of its reliability and accuracy are well-known and have been abundantly documented. To establish a reliable computational protocol, especially when accuracy is critical, a tailored benchmark is usually required. This is generally done over a short list of known candidates, with the basis set often fixed a priori. In this work, we present a systematic study of the performance of DFT-based hybrid and double-hybrid functionals in the prediction of vibrational energies and infrared intensities at the harmonic level and beyond, considering anharmonic effects through vibrational perturbation theory at the second order. The study is performed for the six-lowest energy glycine conformers, utilizing available “state-of-the-art” accurate theoretical and experimental data as reference. Focusing on the most intense fundamental vibrations in the mid-infrared range of glycine conformers, the role of the basis sets is also investigated considering the balance between computational cost and accuracy. Targeting larger systems, a broad range of hybrid schemes with different computational costs is also tested. 相似文献
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The bifurcated σ-hole···σ-hole stacking interactions between organosulfur molecules, which are key components of organic optical and electronic materials, were investigated by using a combined method of the Cambridge Structural Database search and quantum chemical calculation. Due to the geometric constraints, the binding energy of one bifurcated σ-hole···σ-hole stacking interaction is in general smaller than the sum of the binding energies of two free monofurcated σ-hole···σ-hole stacking interactions. The bifurcated σ-hole···σ-hole stacking interactions are still of the dispersion-dominated noncovalent interactions. However, in contrast to the linear monofurcated σ-hole···σ-hole stacking interaction, the contribution of the electrostatic energy to the total attractive interaction energy increases significantly and the dispersion component of the total attractive interaction energy decreases significantly for the bifurcated σ-hole···σ-hole stacking interaction. Another important finding of this study is that the low-cost spin-component scaled zeroth-order symmetry-adapted perturbation theory performs perfectly in the study of the bifurcated σ-hole···σ-hole stacking interactions. This work will provide valuable information for the design and synthesis of novel organic optical and electronic materials. 相似文献
98.
基于Poincare变换的滑动轴承非线性油膜力数据库方法 总被引:16,自引:0,他引:16
运用状态空间Poincare变换使径向滑动轴承动力系统的部分状态变量由无限区间变换到有限区间,在经过变换的状态空间中求解Reynolds方程,建立了径向滑动轴承非线性油膜力数据库及相应的插值拟合程序,实现了非线性油膜力的快速准确获得。通过滑动轴承,转子系统运动瞬态分析和Poincare映射方法验证了数据库及拟合程序的精度。 相似文献
99.
随着核能事业的发展,高放废物的处理和处置问题日益突出.其中,研究高放废物在环境介质中的吸附、扩散和迁移行为是获取放射性核素对周围环境和人群健康影响的基础参数的最重要和最直接的途径.近年来,人们利用已有的实验数据及核素的基础热力学和动力学数据,附以相应的数学模型,建立了一些地球化学模拟软件,用于分析核素在地质介质中可能发生的连续性和长期性变化.目前,国内外常用的地球化学模拟软件有十多种.本文从热力学平衡计算原理、种态分布计算方法和表面配位模型假设等几个方面对地球化学模拟软件进行了简要介绍,对近年来地球化学模拟软件在核素种态分布计算和表面配位模型模拟两方面的应用进行了举例分析,并以Ca-U-CO3配合物为例,说明完备的热力学数据对地球化学模拟软件发展的重要性,以期促进我国地球化学模型的应用和发展. 相似文献
100.
Summary A genetic algorithm has been designed which generates molecular structures within constraints. The constraints may be any useful function, for example an enzyme active site, a pharmacophore or molecular properties from pattern recognition or rule-induction analyses. The starting point may be random or may utilise known molecules. These are modified to grow into families of structures which, using the evolutionary operators of selection, crossover and mutation evolve to better fit the constraints. The basis of the algorithm is described together with some applications in lead generation, 3D database construction and drug design. Genetic algorithms of this type may have wider applications in chemistry, for example in the design and optimisation of new polymers, materials (e.g. superconducting materials) or synthetic enzymes. 相似文献