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21.
As an aid towards improving the treatment of exchange and correlation effects in electronic structure calculations, it is
desirable to have a clear picture of the errors introduced by currently popular approximate exchange-correlation functionals.
We have performed ab initio density functional theory and density functional perturbation theory calculations to investigate
the thermal properties of bulk Cu, using both the local density approximation (LDA) and the generalized gradient approximation
(GGA). Thermal effects are treated within the quasiharmonic approximation. We find that the LDA and GGA errors for anharmonic
quantities are an order of magnitude smaller than for harmonic quantities; we argue that this might be a general feature.
We also obtain much closer agreement with experiment than earlier, more approximate calculations. 相似文献
22.
The motional transition and heterogeneity of semi‐interpenetrating networks (SIPNs) based on polyurethane (PU) with carboxylic groups and methacrylic copolymer (PM) with tertiary amine groups were studied by the electron spin resonance (ESR) spin probe method. The concentration of functional groups in both prepolymers varied from 0 to 0.45 mmol g?1. Spin‐probed SIPNs show that the temperature‐dependent spectra are sensitive to polymer interactions imposed by functional groups. These interactions determine the free volume distribution in the matrix and temperature at which motional transition takes place. The fraction of free volume increases with functional group concentration and reaches its maximum at 0.25 mmol g?1. Further increases in the functional group concentration reduce the free volume. The results of the networks with strong interactions are discussed in terms of the interference of the plasticizing effect of the PU component and the formation of possible cluster cross‐links, which restricts segmental motions. Copyright © 2003 Society of Chemical Industry 相似文献
23.
Neuroimaging experiments have shown that prefrontal regions of the brain, which have the most age-related volume loss, are also the regions most likely to be more active in older adults than in younger adults. In an attempt to solve this puzzle, P. M. Greenwood (see record 2007-15625-001) has proposed a cascade that flows from age-related atrophy in the brain to changed processing strategies that result in plastic changes in regions adjacent and contralateral to the atrophic areas, culminating in greater functional activity. This hypothesis should stimulate research into these mechanisms and hopefully will ultimately inform researchers' ability to rehabilitate cognitive disorders in the elderly. (PsycINFO Database Record (c) 2010 APA, all rights reserved) 相似文献
24.
The Lambda Library (LL) adds a form of lambda functions to C++, which are common in functional programming languages. The LL is implemented as a template library using standard C++; thus no language extensions or preprocessing is required. The LL consists of a rich set of tools for defining unnamed functions. In particular these unnamed functions work seamlessly with the generic algorithms in the C++ Standard Library. The LL offers significant improvements, in terms of generality and ease of use, compared to the current tools in the C++ Standard Library. Copyright © 2003 John Wiley & Sons, Ltd. 相似文献
25.
本文给出一种全新的页面描述语言文本,它是一种真正的程序设计语言,而且是一种面向对象的智能语言。本语言已具有绿色软件的品格。 相似文献
26.
数据依赖在数据库设计中起着十分重要的作用.自Codd提出函数依赖(FDs)、Fagin引入多值依赖(MVDs)后,近几年来人们又根据设计中的需要引入多种新的依赖,如在工程数据库设计中所引进的传递闭包依赖(CDs)等.对这些依赖一般是按其是否具有完备的公理系统而划分为两大类,因为完备性公理系统往往具有有效的判定算法为先决条件.本文对CDs和FDs的k元完备公理系统存在问题进行了研究,证明了CDs和FDs不具有共同的k元完备公理系统这一结论. 相似文献
27.
本文简要地介绍目前台湾功能材料产业与研究的情况,其中包括化合物半导体、电子构装材料、电子功能陶瓷材料、高温超导体、磁记录材料、稀土永磁材料、发光材料和传感器等。 相似文献
28.
César I. Beristain Ebner Azuara Hugo S. Garcia & Eduardo J. Vernon-Carter 《International Journal of Food Science & Technology》1996,31(5):379-386
The water and oil uptake of mesquite and arabic gums in powdered form was studied at temperatures of 23, 35 and 45°C. A previously proposed equation to predict osmotic equilibrium was tested using the experimental data with both gums and a good statistical fit was obtained. Mesquite gum showed the highest water and oil absorption at all temperatures studied. Temperature dependence of the reciprocal of the S1 and WL∞ were determined using an Arrhenius equation. The activation energy for water and oil absorption for gum arabic was 21.98 and 39.57 kJ mol−1 , compared to that of mesquite gum having values of 15.79 and 46.16 kJ mol−1 , respectively. A second order kinetic model was obtained for water and oil absorption for both gums. 相似文献
29.
Gregory S. Ho Chen Huang Emily A. Carter 《Current Opinion in Solid State & Materials Science》2007,11(5-6):57-61
Orbital-free density functional theory (OF-DFT) can be made to scale linearly with sample size, allowing thousands of atoms to be treated explicitly with quantum mechanics. State-of-the-art kinetic energy density functionals and ion–electron pseudopotentials are used to obtain accurate structural property predictions for nanoparticles, nanowires, extended surfaces, and nanoindentation of simple metals. 相似文献
30.
新型环保冷冻机油的研制 总被引:4,自引:0,他引:4
新型冷冻机油具有与制冷压缩机同寿命等特点,本文采用中压加氢处理组合工艺新技术生产的基础油,复配功能添加剂后,解决了冷冻机油与制冷剂R600a相溶性及与制冷剂共存时的热稳定性、抗磨损等关键问题。所研制的100冷冻机油通过了加西贝拉压缩机台架试验,满足了环保型冷媒R600a冰箱制冷压缩机用冷冻机油对基础油的要求。 相似文献