995 resultados para DFT-D
Resumo:
An infiltration and growth process is here used as an alternative to the classical top-seeded melt-textured growth process for the production of Dy-123 single-domains with finely dispersed small size Dy-211 particles. The starting materials are the 211-particles and a barium and copper rich liquid phase precursor. The infiltration and growth process allows for controlling both the spatial and size distribution of the 211-particles in the final superconducting 123-single-domain. The main parameters (set-ups, maximum processing temperature with respect to the peritectic temperature, nature of reactant, porosity of the 211-preform) of the infiltration and growth process are discussed. Moreover, different processes of chimie douce are shown in order to produce Dy-211 particles with controlled shape and size, particles that can be used as precursors for the infiltration and growth process. © 2005 IOP Publishing Ltd.
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对鳅鮀亚科(Gobiobotinae)2个属8个种10个个体线粒体控制区d-loop全序列进行了测定.以(鱼丹)亚科斑马鱼为外类群,对鳅鮀及鲤科(Cyprinidae)一些亚科代表种鱼类进行了系统发育分析.结果显示,鳅鮀鱼类是一个单系类群,与鮈和细鲫有较近的亲缘关系.从系统发育的角度看,鳅鮀亚科应归属于鮈亚科(Gobioninae).研究结果支持鳅鮀亚科分为异鳔鳅鳅属(Xenophyso-gobio)和鳅鮀属(Gobiobtia).
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We show the feasibility of using quantum Monte Carlo (QMC) to compute benchmark energies for configuration samples of thermal-equilibrium water clusters and the bulk liquid containing up to 64 molecules. Evidence that the accuracy of these benchmarks approaches that of basis-set converged coupled-cluster calculations is noted. We illustrate the usefulness of the benchmarks by using them to analyze the errors of the popular BLYP approximation of density functional theory (DFT). The results indicate the possibility of using QMC as a routine tool for analyzing DFT errors for non-covalent bonding in many types of condensed-phase molecular system.
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Delivering acceptable low end torque and good transient response is a significant challenge for all turbocharged engines. As downsized gasoline engines and Diesel engines make up a larger and larger proportion of the light-duty engines entering the market, the issue takes on greater significance. Several schemes have been proposed to improve torque response in highly boosted engines, including the use of electrical assist turbochargers and compressed air assist. In this paper we examine these methods with respect to their effectiveness in improving transient response and their relative performance along with some of the practical considerations for real world application. Results shown in this paper are from 1-D simulations using the Ricardo WAVE software package. The simulation model is based on a production light-duty Diesel engine modified to allow the introduction of compressed air at various points in the air-path as well as direct torque application to the turbocharger shaft (such as might be available from an electrical assist turbocharger). Whilst the 1-D simulation software provides a suitable environment for investigating the various boost assistance options, the overall air path performance also depends upon the control system. The introduction of boost assistance complicates the control in two significant ways: the system may run into constraints (such as compressor surge) that are not encountered in normal operation and the assistance introduces an additional control input. Production engine controllers are usually based on gain-scheduled PID control and extensive calibration. For this study, the non-linear nature of the engine together with the multiple configurations considered and the slower than real-time execution of 1-D models makes such an approach time consuming. Moreover, an ad-hoc approach would leave some doubt as to the fairness of comparisons between the different boost-assist options. Model Predictive Control has been shown to offer a convenient approach to controlling the 1-D simulations in a close to optimal manner for a typical Diesel VGT-EGR air path configuration. We show that the same technique can be applied to all the considered assistance methods with only modest calibration effort required. Copyright © 2012 SAE International.
Resumo:
1-D engine simulation models are widely used for the analysis and verification of air-path design concepts and prediction of the resulting engine transient response. The latter often requires closed loop control over the model to ensure operation within physical limits and tracking of reference signals. For this purpose, a particular implementation of Model Predictive Control (MPC) based on a corresponding Mean Value Engine Model (MVEM) is reported here. The MVEM is linearised on-line at each operating point to allow for the formulation of quadratic programming (QP) problems, which are solved as the part of the proposed MPC algorithm. The MPC output is used to control a 1-D engine model. The closed loop performance of such a system is benchmarked against the solution of a related optimal control problem (OCP). As an example this study is focused on the transient response of a light-duty car Diesel engine. For the cases examined the proposed controller implementation gives a more systematic procedure than other ad-hoc approaches that require considerable tuning effort. © 2012 IFAC.
Resumo:
本文在实验室批量培养,室外小池大量培养和塑料大棚大面积培养的基础上,研究了植物激素2,4-D刺激鱼腥藻增殖的效应。浓度在0.01—2.00μg/mL范围内都具有刺激鱼腥藻增殖的效果,随着浓度增加,这种效果降低。品质分析结果表明,0.01μg/mL2.4-D可提高蛋白质和叶绿素a的含量;浓度为0.05μg/mL时,二者的含量与对照相差不大;浓度达到0.1μg/mL时,二者的含量降低。本文提出,2,4-D刺激鱼腥藻增殖的应用浓度应在0.05μg/mL以下,以0.01μg/mL效果最佳。
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Aeromonas sp.D-4不能以LAS作为唯一碳源,它对LAS的利用是通过共代谢来完成的。LAS对D-4具有毒害作用,而且,起始LAS浓度越高,毒害作用越大。LAS的最大去除率与起始LAS浓度呈负相关。当起始LAS在40—120mg/L之间时,去除率较高;如果起始LAS在40mg/L左右,则去除率可达80%以上。研究还表明,Aeromonas sp.D-4纯培养对LAS的去除率(最大值84.97%)大于混合菌(最大值78.57%)。耗氧呼吸测定证实了Aeromonas sp.D-4对于LAS的共代谢
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Standard forms of density-functional theory (DFT) have good predictive power for many materials, but are not yet fully satisfactory for cluster, solid, and liquid forms of water. Recent work has stressed the importance of DFT errors in describing dispersion, but we note that errors in other parts of the energy may also contribute. We obtain information about the nature of DFT errors by using a many-body separation of the total energy into its 1-body, 2-body, and beyond-2-body components to analyze the deficiencies of the popular PBE and BLYP approximations for the energetics of water clusters and ice structures. The errors of these approximations are computed by using accurate benchmark energies from the coupled-cluster technique of molecular quantum chemistry and from quantum Monte Carlo calculations. The systems studied are isomers of the water hexamer cluster, the crystal structures Ih, II, XV, and VIII of ice, and two clusters extracted from ice VIII. For the binding energies of these systems, we use the machine-learning technique of Gaussian Approximation Potentials to correct successively for 1-body and 2-body errors of the DFT approximations. We find that even after correction for these errors, substantial beyond-2-body errors remain. The characteristics of the 2-body and beyond-2-body errors of PBE are completely different from those of BLYP, but the errors of both approximations disfavor the close approach of non-hydrogen-bonded monomers. We note the possible relevance of our findings to the understanding of liquid water.
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An integrated 2-D model of a lithium ion battery is developed to study the mechanical stress in storage particles as a function of material properties. A previously developed coupled stress-diffusion model for storage particles is implemented in 2-D and integrated into a complete battery system. The effect of morphology on the stress and lithium concentration is studied for the case of extraction of lithium in terms of previously developed non-dimensional parameters. These non-dimensional parameters include the material properties of the storage particles in the system, among other variables. We examine particles functioning in isolation as well as in closely-packed systems. Our results show that the particle distance from the separator, in combination with the material properties of the particle, is critical in predicting the stress generated within the particle. © 2012 Springer-Verlag.
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A 2-D Hermite-Gaussian square launch is demonstrated to show improved systems capacity over multimode fiber links. It shows a bandwidth improvement over both center and offset launches and exhibits ±5 ìm misalignment tolerance. © OSA/OFC/NFOEC 2011.