数值摄动算法及其CFD格式

数值摄动算法将流体动力学效应耦合进NS方程组和对流扩散(CD)方程离散的数学基本格式(MBS),特别是耦合进最简单的一阶迎风和二阶中心格式之中,由此构建成一系列新的摄动格式(PS).构建PS的主要步骤是将MBS中的通量重构为步长的幂级数,利用空间分裂和导出的高阶流体动力学线性关系式,并引入下游不影响上游的对流运动规律,通过消除重构格式修正微分方程的截断误差诸项求出幂级数的待定系数,由此获得非线性PS.PS的项是MBS中对应项与R△x(及λR△x)之简单多项式的乘积,R△x和λ分别是网格Reynolds数和网格CFL数.PS和MBS使用相同结点,简单性彼此相当,但PS精度高,稳定范围大,例如PS包含了许多绝对稳定高阶迎风和中心有限差分(FD)格式和绝对正型有限体积(FV)格式,这些格式对网格Reynolds数的任意值均为不振荡格式.数值摄动算法因此是构建高精度不振荡CFD格式的新方法.PS用于计算不可压缩流,可压缩流,液滴萃取传质,微通道两相流等,均获得良好数值结果或与已有Benchmark解一致的数值结果.已有文献称数值摄动算法为新型高精度方法和高算法,文中也讨论了一些值得进一步研究的课题

Regioselective Bis-Selenation of Allenes Catalyzed by Palladium Complexes: A Theoretical Study

The reaction mechanism of Pd(O)-catalyzed allene bis-selenation reactions is investigated by using density functional methods. The overall reaction mechanism has been examined. It is found that with the bulkier PMe3 ligand, the rate-determining step is the reductive elimination process, while allene insertion and reductive elimination processes are competitive for the rate-determining step with the PH3 ligand, indicating the importance of the ligand effect. For both cis and trans palladium complexes, allene insertion into the Pd-Se bond of the trans palladium complex using the internal carbon atom attached to the selenyl group is prefer-red among the four pathways of allene insertion processes. The formation of sigma-allyl and pi-allyl palladium complexes is favored over that of the sigma-vinyl palladium species. By using methylallene, the regioselectivity of monosubstituted allene insertion into the Pd-Se bond is analyzed.

Advances in gas-phase electrophilic aromatic substitution reaction

Recent advances in the gas - phase reaction of aromatics with cationic electrophiles are reviewed. The overall substitution reaction is analyzed in terms of its elementary steps. Mechanistic studies have been focused on the structure and reactivity of covalent and non - covalent ionic intermediates, which display a rich chemistry and provide benchmark reactivity models. Particular attention has been devoted to proton transfer reactions, which may occur intra or intermolecularly in arenium intermediates.

Consensus scoring for enriching near-native structures from protein-protein docking decoys

The identification of near native protein-protein complexes among a set of decoys remains highly challenging. A stategy for improving the success rate of near native detection is to enrich near native docking decoys in a small number of top ranked decoys. Recently, we found that a combination of three scoring functions (energy, conservation, and interface propensity) can predict the location of binding interface regions with reasonable accuracy. Here, these three scoring functions are modified and combined into a consensus scoring function called ENDES for enriching near native docking decoys. We found that all individual scores result in enrichment for the majority of 28 targets in ZDOCK2.3 decoy set and the 22 targets in Benchmark 2.0. Among the three scores, the interface propensity score yields the highest enrichment in both sets of protein complexes. When these scores are combined into the ENDES consensus score, a significant increase in enrichment of near-native structures is found. For example, when 2000 dock decoys are reduced to 200 decoys by ENDES, the fraction of near-native structures in docking decoys increases by a factor of about six in average. ENDES was implemented into a computer program that is available for download at http://sparks.informatics.iupui.edu.

Refining near-native protein-protein docking decoys by local resampling and energy minimization

How to refine a near-native structure to make it closer to its native conformation is an unsolved problem in protein-structure and protein-protein complex-structure prediction. In this article, we first test several scoring functions for selecting locally resampled near-native protein-protein docking conformations and then propose a computationally efficient protocol for structure refinement via local resampling and energy minimization. The proposed method employs a statistical energy function based on a Distance-scaled Ideal-gas REference state (DFIRE) as an initial filter and an empirical energy function EMPIRE (EMpirical Protein-InteRaction Energy) for optimization and re-ranking. Significant improvement of final top-1 ranked structures over initial near-native structures is observed in the ZDOCK 2.3 decoy set for Benchmark 1.0 (74% whose global rmsd reduced by 0.5 angstrom or more and only 7% increased by 0.5 angstrom or more). Less significant improvement is observed for Benchmark 2.0 (38% versus 33%). Possible reasons are discussed.

污水生化处理过程仿真及在A~2/O工艺改进中的应用

基于国际水协会IWA发布的国际评价基准Benchmark,建立了与污水处理厂实际特性相近的标准仿真平台。对污水处理传统A2/O工艺做了合理改进,在不影响出水水质的情况下,取消内回流。应用该平台分别对晴天、雨天与暴雨三种天气的工艺过程模拟,验证了工艺改进的合理性。仿真结果表明,与传统A2/O工艺相比,出水指标差别不大,但污泥泵能耗降低约50%。

A/O工艺城市污水生化处理过程建模与优化控制研究

可持续发展的要求增强了人类有效利用资源和环境保护的意识，而城市污水处理过程是水环境保护的一项重要内容。本文针对我国城市污水处理系统能耗高、出水水质不稳定以及工业毒水经常入侵的现状，以A/O工艺城市污水生化处理过程为研究对象，研究通过建模、控制和优化手段提高污水处理系统运行性能和降低运行降耗的理论和方法。论文工作是在国际水协会发布的典型工艺与污水处理厂实际运行环境相结合的基础上完成，内容主要涉及活性污泥模型简化、基于简化模型的工艺改进与过程模拟、仿真平台的建立、关键控制回路设计、工业毒水诊断与应对系统开发以及优化控制方法与应用研究。具体内容包括： (1) 基于国际评价基准benchmark实现了污水生化处理过程的稳态模拟和动态模拟，对A2/O工艺的改进进行了仿真研究和分析，结果表明在保证出水水质稳定达标的前提下，改进工艺由于取消了内回流，大大节约了回流泵的能耗。 (2) 在国际水协会活性污泥模型ASM1模型的基础上，结合我国污水处理过程特点，并充分考虑我国污水处理厂现场测量信息严重不足的现状，对ASM1模型的组分和反应过程进行简化，建立了简化的活性污泥模型，研究了难以测量的模型组分浓度与易测的常规水质指标的转换方法，针对温度对反应速率的影响，研究了模型参数的校正方法。在此基础上，开发了A/O工艺污水生化处理过程模拟与仿真平台，并对辽宁某污水处理厂的实际运行过程进行了模拟，取得了较好的模拟结果。 (3) 建立了完整的城市污水处理过程控制系统设计框架，引入入水有机负荷和比耗氧速率分别表征微生物（活性污泥）的“食物”（有机物）数量和微生物活性，进行了系统动态特性分析，在此基础上完成了入水流量串级控制、污泥浓度前馈－反馈控制、溶解氧前馈－串级控制三个控制回路的设计。针对溶解氧控制过程采用了仿人智能控制方法，在实际应用中取得了较好的控制效果。 (4) 针对城市污水处理厂经常遇到的工业毒水侵入的问题，开发了基于专家经验的工业毒水诊断与应对系统，编写了较为完备的专家规则，系统能够在毒水侵入时及时发出警报，并采取相应的应对措施，最大程度的降低污水处理厂的损失，该系统在辽宁某污水处理厂取得了较好的应用效果。 (5) 在优化控制方面，针对污水处理过程能耗过高的问题，设计了A/O工艺城市污水处理过程的优化控制策略。建立了只考虑底物与微生物两种组分的简化活性污泥模型，以溶解氧浓度和污泥排放量为决策变量，以污水处理厂日运行费用为性能指标，以物料平衡、水质排放标准等限制为约束条件，建立了完整的优化控制模型，实现了污水处理过程的最优控制，采用基于最优步长参数动态搜索的改进型梯度法进行最佳运行工况寻优。通过对辽宁某城市污水处理厂的优化，获得了当前溶解氧浓度设定值和污泥排放量的最优值，在保证出水水质稳定达标的前提下，污水处理厂日运行费用显著降低，为污水处理厂的实际操作提供了指导。

复杂介质边界元法数值模拟研究

A major impetus to study the rough surface and complex structure in near surface model is because accuracy of seismic observation and geophysical prospecting can be improved. Wave theory study about fluid-satuated porous media has important significance for some scientific problems, such as explore underground resources, study of earth's internal structure, and structure response of multi-phase porous soil under dynamic and seismic effect. Seismic wave numerical modeling is one of the effective methods which understand seismic propagation rules in complex media. As a numerical simulation method, boundary element methods had been widely used in seismic wave field study. This paper mainly studies randomly rough surface scattering which used some approximation solutions based on boundary element method. In addition, I developed a boundary element solution for fluid saturated porous media. In this paper, we used boundary element methods which based on integral expression of wave equation to study the free rough surface scattering effects of Kirchhoff approximation method, Perturbation approximation method, Rytov approximation method and Born series approximation method. Gaussian spectrum model of randomly rough surfaces was chosen as the benchmark model. The approximation methods result were compared with exact results which obtained by boundary element methods, we study that the above approximation methods were applicable how rough surfaces and it is founded that this depends on and ( here is the wavenumber of the incident field, is the RMS height and is the surface correlation length ). In general, Kirchhoff approximation which ignores multiple scatterings between any two surface points has been considered valid for the large-scale roughness components. Perturbation theory based on Taylor series expansion is valid for the small-scale roughness components, as and are .Tests with the Gaussian topographies show that the Rytov approximation methods improves the Kirchhoff approximation in both amplitude and phase but at the cost of an extra treatment of transformation for the wave fields. The realistic methods for the multiscale surfaces come with the Born series approximation and the second-order Born series approximation might be sufficient to guarantee the accuracy of randomly rough surfaces. It could be an appropriate choice that a complex rough surface can be divided into large-, medium-, and small-scale roughness components with their scattering features be studied by the Kirchhoff or Rytov phase approximations, the Born series approximation, and the perturbation theory, respectively. For this purpose, it is important to select appropriate parameters that separate these different scale roughness components to guarantee the divided surfaces satisfy the physical assumptions of the used approximations, respectively. In addition, in this paper, the boundary element methods are used for solving the porous elastic wave propagation and carry out the numerical simulation. Based on the fluid-saturated porous model, this paper analyses and presents the dynamic equation of elastic wave propagation and boundary integral equation formulation of fluid saturated porous media in frequency domain. The fundamental solutions of the elastic wave equations are obtained according to the similarity between thermoelasticity and poroelasticity. At last, the numerical simulation of the elastic wave propagation in the two-phase isotropic media is carried out by using the boundary element method. The results show that a slow quasi P-wave can be seen in both solid and fluid wave-field synthetic seismograms. The boundary element method is effective and feasible.

二氧化碳在孔隙咸水层中多相流动数值模拟研究

There has been a growing concern about the use of fossil fuels and its adverse effects on the atmospheric greenhouse and ecological environment. A reduction in the release rate of CO2 into the atmosphere poses a major challenge to the land ecology of China. The most promising way of achieving CO2 reduction is to dispose of CO2 in deep saline aquifers. Deep aquifers have a large potential for CO2 sequestration in geological medium in terms of volume and duration. Through the numerical simulation of multiphase flow in a porous media, the transformation and motion of CO2 in saline aquifers has been implemented under various temperature and hydrostatic pressure conditions, which plays an important role to the assessment of the reliability and safety of CO2 geological storage. As expected, the calculated results can provide meaningful and scientific information for management purposes. The key problem to the numerical simulation of multiphase flow in a porous media is to accurately capture the mass interface and to deal with the geological heterogeneity. In this study, the updated CE/SE (Space and time conservation element and solution element) method has been proposed, and the Hybrid Particle Level Set method (HPLS) has extended for multiphase flows in porous medium, which can accurately trace the transformation of the mass interface. The benchmark problems have been applied to evaluate and validate the proposed method. In this study, the reliability of CO2 storage in saline aquifers in Daqingzi oil field in Sunlong basin has been discussed. The simulation code developed in this study takes into account the state for CO2 covering the triple point temperature and pressure to the supercritical region. The geological heterogeneity has been implemented, using the well known geostatistical model (GSLIB) on the base of the hard data. The 2D and 3D model have been set up to simulate the CO2 multiphase flow in the porous saline aquifer, applying the CE/SE method and the HPLS method .The main contents and results are summarized as followings. (1) The 2D CE/SE method with first and second –order accuracy has been extended to simulate the multiphase flow in porous medium, which takes into account the contribution of source and sink in the momentum equation. The 3D CE/SE method with the first accuracy has been deduced. The accuracy and efficiency of the proposed CE/SE method have been investigated, using the benchmark problems. (2) The hybrid particle level set method has been made appropriate and extended for capturing the mass interface of multiphase flows in porous media, and the numerical method for level set function calculated has been formulated. (3) The closed equations for multiphase flow in porous medium has been developed, adept to both the Darcy flow and non-Darcy flow, getting over the limitation of Reynolds number to the calculation. It is found that Darcy number has a decisive influence on pressure as well as velocity given the Darcy number. (4) The new Euler scheme for numerical simulations of multiphase flows in porous medium has been proposed, which is efficient and can accurately capture the mass interface. The artificial compressibility method has been used to couple the velocities and pressure. It is found that the Darcy number has determinant effects on the numerical convergence and stability. In terms of the different Darcy numbers, the coefficient of artificial compressibility and the time step have been obtained. (5) The time scale of the critical instability for critical CO2 in the saline aquifer has been found, which is comparable with that of completely CO2 dissolved saline aquifer. (6) The concept model for CO2 multiphase flows in the saline aquifer has been configured, based on the temperature, pressure, porosity as well as permeability of the field site .Numerical simulation of CO2 hydrodynamic trapping in saline aquifers has been performed, applying the proposed CE/SE method. The state for CO2 has been employed to take into account realistic reservoir conditions for CO2 geological sequestration. The geological heterogeneity has been sufficiently treated , using the geostatistical model. (7) It is found that the Rayleigh-Taylor instability phenomenon, which is associated with the penetration of saline fluid into CO2 fluid in the direction of gravity, has been observed in CO2 multiphase flows in the saline aquifer. Development of a mushroom-type spike is a strong indication of the formation of Kelvin-Helmholtz instability due to the developed short wavelength perturbations present along the interface and parallel to the bulk flow. Additional key findings: the geological heterogeneity can distort the flow convection. The ascending of CO2 can induce the persistent flow cycling effects. The results show that boundary conditions of the field site have determinant effects on the transformation and motion of CO2 in saline aquifers. It is confirmed that the proposed method and numerical model has the reliability to simulate the process of the hydrodynamic trapping, which is the controlling mechanism for the initial period of CO2 storage at time scale of 100 years.