Adaptive Mixed GMsFEM for Flows in Heterogeneous Media

In this paper, we present two adaptive methods for the basis enrichment of the mixed Generalized Multiscale Finite Element Method (GMsFEM) for solving the flow problem in heterogeneous media. We develop an a-posteriori error indicator which depends on the norm of a local residual operator. Based on this indicator, we construct an offline adaptive method to increase the number of basis functions locally in coarse regions with large local residuals. We also develop an online adaptive method which iteratively enriches the function space by adding new functions computed based on the residual of the previous solution and special minimum energy snapshots. We show theoretically and numerically the convergence of the two methods. The online method is, in general, better than the offline method as the online method is able to capture distant effects (at a cost of online computations), and both methods have faster convergence than a uniform enrichment. Analysis shows that the online method should start with a certain number of initial basis functions in order to have the best performance. The numerical results confirm this and show further that with correct selection of initial basis functions, the convergence of the online method can be independent of the contrast of the medium. We consider cases with both very high and very low conducting inclusions and channels in our numerical experiments.     

基于主成分分析的光谱重建训练样本选择方法研究

训练样本构成是影响光谱重建精度的一个重要因素,针对学习型光谱重建算法中训练样本选择问题,提出了一种基于主成分分析的训练样本选择方法。为了保证训练样本与重建样本的相似度,首先根据欧式距离最小原则从待选样本集中选择与重建样本相机响应值相似的样本,并去掉其中的重复样本;然后进行主成分分析;设定阈值筛选各主成分系数较大的样本作为训练样本,最后得到与主成分个数相同的训练样本子集。为验证该方法的有效性,通过在镜头前加载宽带滤色片搭建多通道图像获取系统采集多通道图像信息,将得到的各样本子集用作训练样本,利用伪逆法重建光谱信息,最后将重建的光谱精度与常用的训练样本及训练样本选择方法得到的重建光谱精度进行比较。实验结果表明：提出的方法显著提高了光谱重建的色度精度和光谱精度,优于常用的样本选择方法,能较大程度满足高精度颜色复制要求。     

磁流体方腔槽道流整体线性稳定性数值方法研究

将Chebyshev谱配置法和基于非均匀网格的高阶FD-q差分格式运用于磁流体方腔槽道流整体线性稳定性研究,比较两类数值方法的优缺点.Chebyshev谱配置法收敛快且精度高,但需要构造非常庞大的满矩阵,存储量和计算开销巨大;高阶FD-q差分格式采用了基于Kosloff-Tal-Ezer变换的Chebyshev谱配置点作为离散网格,在保持较高网格收敛精度的同时,差分格式可以采用稀疏矩阵进行存储,显著降低了存储量和计算开销.相比传统的谱配置法,基于非均匀网格的高阶FD-q差分格式计算效率得到显著的提升,将高阶FD-q差分格式运用于非正则模线性最优瞬态增长的计算,计算效果良好.     

Novel copolymers of styrene. 9. Fluoro ring-disubstituted butyl 2-cyano-3-phenyl-2-propenoates

Electrophilic trisubstituted ethylenes, ring-disubstituted butyl 2-cyano-3-phenyl-2-propenoates, RPhCH?C(CN)CO₂C₄H₉ (where R is 2-fluoro-5-methoxy, 2-fluoro-6-methoxy, 3-fluoro-4-methoxy, 4-fluoro-3-methoxy, 5-fluoro-2-methoxy, 3-fluoro-2-methyl, 3-fluoro-4-methyl, 4-fluoro-2-methyl, 4-fluoro-3-methyl, 5-fluoro-2-methyl were prepared and copolymerized with styrene. The monomers were synthesized by the piperidine catalyzed Knoevenagel condensation of ring-disubstituted benzaldehydes and butyl cyanoacetate, and characterized by CHN analysis, IR, ¹H and ¹³C-NMR. All the ethylenes were copoly-merized with styrene (M₁) in solution with radical initiation (ABCN) at 70°C. The compositions of the copolymers were calculated from nitrogen analysis and the structures were analyzed by IR, ¹H and ¹³C-NMR. Decomposition of the copolymers in nitrogen occurred in two steps, first in the 200–500°C range with residue (1.2–3.5% wt.), which then decomposed in the 500–800°C range.     

Onset of Buoyancy-Driven Convection in a Liquid-Saturated Cylindrical Anisotropic Porous Layer Supported by a Gas Phase

A theoretical analysis of convective instability driven by buoyancy forces under the transient concentration fields is conducted in an initially quiescent, liquid-saturated, and anisotropic cylindrical porous layer supported by a gas phase. Darcy’s law and Boussinesq approximation are used to explain the characteristics of fluid motion, and linear stability theory is employed to predict the onset of buoyancy-driven motion. Under the quasi-steady-state approximation, the stability equations are derived in a similar boundary layer coordinate and solved by the numerical shooting method. The critical $Ra_D$ is determined as a function of the anisotropy ratio. Also, the onset time and corresponding wavelength are obtained for the various anisotropic ratios. The onset time becomes smaller with increasing $Ra_D$ and follows the asymptotic relation derived in the infinite horizontal porous layer. Anisotropy effect makes the system more stable by suppressing the vertical velocity.     

Evaluation of particle packing models by comparing with published test results

The existing particle packing density models each with two or more parameters accounting for certain particle interactions （the loosening effect parameter, wall effect parameter, wedging effect parameter, and compaction index, denoted by a, b, c, and K, respectively） may be classified into the 2-parameter model （with a and b incorporated）, the compressible model （with a, b, and 1（incorporated）, and the 3- parameter model （with a, b, and c incorporated）. This paper evaluates these models by comparing their respective packing density predictions with the test results published in the literature. It was found that their accuracy varies with both the size ratio and volumetric fractions of the binary mix. In general, when the size ratio is larger than 0.65, all the packing models are sufficiently accurate. However, when the size ratio is smaller than 0.65, some of them become inaccurate and the errors tend to be larger at around the volumetric fractions giving maximum packing density. Relatively, the 3-parameter model is the most accurate and widely applicable.     

Structural basis for selectivity of a small molecule, S1-binding, submicromolar inhibitor of urokinase-type plasminogen activator

BACKGROUND: Urokinase-type plasminogen activator (uPA) is a protease associated with tumor metastasis and invasion. Inhibitors of uPA may have potential as drugs for prostate, breast and other cancers. Therapeutically useful inhibitors must be selective for uPA and not appreciably inhibit the related, and structurally and functionally similar enzyme, tissue-type plasminogen activator (tPA), involved in the vital blood-clotting cascade. RESULTS: We produced mutagenically deglycosylated low molecular weight uPA and determined the crystal structure of its complex with 4-iodobenzo[b]thiophene 2-carboxamidine (K(i) = 0.21 +/- 0.02 microM). To probe the structural determinants of the affinity and selectivity of this inhibitor for uPA we also determined the structures of its trypsin and thrombin complexes, of apo-trypsin, apo-thrombin and apo-factor Xa, and of uPA, trypsin and thrombin bound by compounds that are less effective uPA inhibitors, benzo[b]thiophene-2-carboxamidine, thieno[2,3-b]-pyridine-2-carboxamidine and benzamidine. The K(i) values of each inhibitor toward uPA, tPA, trypsin, tryptase, thrombin and factor Xa were determined and compared. One selectivity determinant of the benzo[b]thiophene-2-carboxamidines for uPA involves a hydrogen bond at the S1 site to Ogamma(Ser190) that is absent in the Ala190 proteases, tPA, thrombin and factor Xa. Other subtle differences in the architecture of the S1 site also influence inhibitor affinity and enzyme-bound structure. CONCLUSIONS: Subtle structural differences in the S1 site of uPA compared with that of related proteases, which result in part from the presence of a serine residue at position 190, account for the selectivity of small thiophene-2-carboxamidines for uPA, and afford a framework for structure-based design of small, potent, selective uPA inhibitors.     

Supramolecular Self-Assembly of 1D and 3D Heterometallic Coordination Polymers with Triruthenium Building Blocks

Ru(3) (TSA)(6) (1; H(2) TSA=2-thiosalicylic acid), which bears six peripheral carboxylate groups and was isolated in the form [NEt(4) ](1.5) [Ru(3) (HTSA)(2) (TSA)(4) ](OAc)(0.5) ?3.5?H(2) O, serves as a building block for assembly of heterometallic coordination polymers. Treatment of 1 with [Fe(acac)(3) ] (acac=acetylacetonate) in EG/H(2) O (EG=ethylene glycol) afforded 1D Ru(3) -Fe coordination polymer 2 by means of the connection of the building block 1 through iron centers. Treatment of 1 with MnCl(2) in EG resulted in the formation of 1D Ru(3) -Mn(3) coordination polymer 3, which features self-assembled polynuclear linking units Mn(3) (OCH(2) CH(2) O)(3) , each of which contains a planar Mn(3) O(3) ring. By treating 1 with Gd(NO(3) )(3) and NaHCO(3) in EG, a 3D Ru(3) -Gd(6) coordination polymer 4 was obtained; this 3D coordination polymer features unprecedented Gd(6) (μ(3) -CO(3) )(4) units. The magnetic properties of 1-4, along with DFT calculations on the electronic structure of 1, are also described.     

Copper(II) Triflate Catalyzed Amination of 1,3-Dicarbonyl Compounds

A method to prepare α,α-acyl amino acid derivatives efficiently by Cu(OTf)(2) +1,10-phenanthroline (1,10-phen)-catalyzed amination of 1,3-dicarbonyl compounds with PhI?NSO(2) Ar is described. The mechanism is thought to initially involve aziridination of the enolic form of the substrate, formed in situ through coordination to the Lewis acidic metal catalyst, by the putative copper-nitrene/imido species generated from the reaction of the metal catalyst with the iminoiodane source. Subsequent ring opening of the resultant aziridinol adduct under the Lewis acidic conditions then provided the α-aminated product. The utility of this method was exemplified by the enantioselective synthesis of a precursor of 3-styryl-2-benzoyl-L-alanine.