Analysis of the oscillatory behavior of double-walled carbon nanotube-based oscillators

Molecular dynamics simulations of oscillatory behaviors of double-walled carbon nanotube-based oscillators are performed. The second-generation empirical bond-order potential is used for the atomic interactions within a wall, and a registry-dependent and four different registry-independent van der Waals potentials are used for the atomic interactions between walls. It is found that the frequencies of the nanotube oscillators are sensitive to the choice of the van der Waals potentials. An almost non-decay oscillation is observed for the registry-dependent potential when there is no rocking motion. However, an apparent decay oscillation is observed when rocking motion occurs. A decay oscillation is observed for all registry-independent potentials even without rocking motion. Mechanisms leading to unstable oscillatory behavior are analyzed.     

A comparison of the performance of N simulation models in the prediction of Nmin on farmers' fields in the spring

The performance of three different models, which simulate changes in the inorganic N content of the soil, was evaluated in respect of their ability to predict N_min content in the spring under cereal crops. The models of British, Dutch and German origin, were tested using data from farmers' fields supplied by 70 farmers over two growing seasons in FRG. The models were run between harvest of the previous crop and spring of the following year, and predictions of N_min in the spring compared to soil measurements. The performance of the models was assessed by counting the number of cases in which predictions agreed within 10 or 20 kg (N) ha^–1 of the measurements. Predictions were less than ± 10 kg (N) ha^–1 of measured values in only 30–44% and 28–55% of cases in 1988 and 1989, respectively. Predictions were less than ± 20 kg (N) ha^–1 of measured values in 62–70% and 68–82% of cases in 1988 and 1989, respectively. Predictions in 1989 were better because the initial N_min content in the autumn was included in the model input. None of the models tested had been designed to use input data of the type available to farmers. It is concluded that, at present, the results are too variable for any of the models to be used with confidence as tools to aid in N fertilizer recommendations.     

富集均三甲苯塔的模拟与优化

在满足工艺要求的基础上，通过富集均三甲苯塔模拟与优化给出最佳操作条件，用于指导实际操作和设备改造．优化生产参数。     

COMPUTER SIMULATION OF HYDRODEMETALLATION IN FIXED-BED REACTORS

An isothermal model for hydrodemetallation (HDM) of crude oils in catalytic fixed-bed reactors is proposed. This model involves a consecutive reaction mechanism, which is capable of accounting for particle deposit profiles with interior maxima. Consistent with the fact that HDM catalysts are conglomerates formed by precipitation, the porous catalyst itself is modeled as randomly overlapping spheres of equal size. The metal is deposited as growing metal sulfide crystallites on the inner surface of the catalyst. These crystallites originate from a certain number of randomly scattered nuclei and increase in size as the deposition proceeds. The random sphere model for the catalyst and the deposit provides the changes in the catalyst pore structure—local porosity and surface area.

The mass transport within the domain of the particle is due to restricted liquid diffusion, since the diameter of the metal bearing compound (porphyrin) and the intermediate are comparable to the pore size. The diffusion restrictions taken into account are the enhanced drag imposed on a molecule by adjacent pore walls and steric partitioning.

Since the deposition process is much slower than diffusion and reaction, the pseudo-steady-state assumption can be justified. The equations of conservation for mass are solved by orthogonal collocation on finite elements. Based on this solution technique a computer simulation program of HDM is designed that allows two modes of operation: constant temperature and constant conversion. The simulation program “SIMULA” is highly flexible with regard to reaction kinetics, catalyst structure, reactor design, and operating conditions. In comparison to a base case with uniform activity, the effect of intraparticle (radial) and bed (axial) activity profiles on the conversion rate is discussed. For the case investigated, a radial distribution of activity higher at the center of the particle than at the edge can increase catalyst life by 25%, but axial distribution was less successful.     

SIMULATION AND ESTIMATION OF LONG MEMORY CONTINUOUS TIME MODELS

Abstract. Some general properties of long memory continuous time processes are recalled or proved. Methods of simulation are studied. A comparison with the usual discrete time autoregressive fractionally integrated moving-average filter is made and illustrations are provided. Then, two methods of estimation of the parameters of such a model from a discrete sample are studied, both theoretically and empirically, with Monte Carlo experiments.     

普钙产品转化率的数值计算方法

对影响普钙产品转化率的各种因素进行了分析,利用MATLAB 软件包得到了转化率的计算公式,提出了确定未分解磷矿的比例和由倍半氧化物引起的有效磷退化幅度的方法,为生产系统的预测和调整提供了一种途径。     

射流流化床内流体力学行为的模拟研究

以流化床应用为代表的气固流动系统是许多化工过程中的重要组成部分 ,CFD( computational fluid dynamics)方法能够为其优化设计和放大提供所需要的信息 .本文采用双欧拉模型 ,与 Gidaspow等的实验结果进行了对比 ,模拟了二维射流流化床内气泡的形成规律 ,得到了带锥型分布器的流化床内瞬时空隙率和气固相速度分布等流体力学参数 .对锥型分布器流化床的实验结果表明 ,模拟得到的气泡的形状与实验现象相接近 .     

Modeling of fast pulse responses in the Multitrack: an advanced TAP reactor

A detailed transport model for the Multitrack setup, a TAP-like system, has been developed, which allows further analysis of adsorption, diffusion and catalysis phenomena. This includes the transport in the void part between the pulse valve and the reactor inlet. The effects of viscous flow and thermal transpiration, aspects that have not been studied in detail before for this type of setup, have been analyzed. A new expression for the modeling of the output signal is proposed depending on the positioning of the MS detector used in the study. The transport parameters of the model have been estimated by the analysis of the experimental pulse responses of the empty reactor system and the reactor charged with an inert packed bed. The proposed model reproduces the experimental pulse responses very well, and therefore can be extended to study systems with reacting or adsorbing beds by including the corresponding rate equations for the processes occurring in the bed of particles.     

Important issues in a molecular dynamics simulation for characterising the mechanical properties of carbon nanotubes

This paper discusses several important issues in a molecular dynamics simulation for analysing carbon nanotubes and their mechanical properties. In particular, the paper addresses the problems in selecting appropriate inter-atomic potentials, number of thermostat atoms, thermostat techniques, time and displacement steps and number of relaxation steps to reach the dynamic equilibrium. Based on these, the structural changes of armchair and zigzag nanotubes and their mechanical properties are investigated. The Young's modulus and Poisson's ratio of the armchair tube are 3.96 and 0.15 TPa, respectively, and those of the zigzag tube are 4.88 and 0.19 TPa, respectively. The best simulation technique identified in this study predicts that the ultimate tensile strain of a carbon nanotube is around 40% before atomic bond breakage.