Comparison between the Material Symmetry Approaches of Gurtin and Noll

The material symmetry condition of Noll is compared with that of Gurtin for elastic solids. (In this paper elastic solids refer to simply elastic solid materials.) We demonstrate that the difference between the two approaches is due to the fact that Gurtin's involves an additional rotation of the configuration. We show that the two ideas of material symmetry are equivalent for elastic solids in the context of finite elasticity theory. However, the procedures for applying these two approaches to classical linear elasticity theory are different. Also, we observe that both methods can be directly applied to the invariant infinitesimal theory of Casey and Naghdi without starting with the case of finite deformations. This revised version was published online in July 2006 with corrections to the Cover Date.     

Direct numerical simulation of the near field dynamics of a rectangular reactive plume

Spatial direct numerical simulation (DNS) is used to study the near field dynamics of a buoyant diffusion flame established on a rectangular nozzle with an aspect ratio of 2:1. Combustion is represented by a one-step finite-rate Arrhenius chemistry. Without applying external perturbations at the inflow boundary, large vortical structures develop naturally in the flow field, which interact with the flame and temporally create localized holes within the reaction zone in which no chemical reactions take place. The interaction between density gradients and gravity plays a major role in the vorticity generation of the buoyant plume. At the downstream of the reactive plume, a more disorganized flow regime characterized by small scales has been observed, following the breakdown of the large vortical structures due to three-dimensional (3D) vortex interactions. Analysis of energy spectra shows that the spatially developing reactive plume has a tendency of transition to turbulence under the effects of combustion-induced buoyancy. The buoyancy effects are found to be very important to the formation, development, interaction, and breakdown of vortices in reactive plumes. In contrast with the relaminarization effects of chemical exothermicity via viscous damping and volumetric expansion on non-buoyant jet diffusion flames, the tendency towards transition to turbulence in reactive plumes is greatly enhanced by the buoyancy effects.     

Resonant and Stationary Waves in Rotating Disks

The analytical conditions for resonant and stationary waves inrotating disks are presented. These conditions are derived from anonlinear plate theory pertaining to initial configurations and areapplicable to rotating disks with initial waviness and/or undergoinglarge-amplitude displacements. The rotational speeds at which theresonant and stationary waves occur for a 3.5-inch diameter computermemory disk are computed. The resonant waves for linear and nonlinear,rotating disks are simulated numerically. It is found that some diskmodes exhibit a hardening effect under which the rotational speeds forthe resonant and stationary waves increase with increasing waveamplitude, while other modes experience a softening effect with thoserotational speeds decreasing with increasing wave amplitude. Therotating-disk resonant spectrum presented in this paper is relevant tothe disk drive industry for determining the range of operationalrotation speed.     

A type of new posteriori error estimators for stokes problems

1. IntroductionIn the numerical approximation of PDE, it is often very importals to detect regionswhere the accuracy of the numerical solution is degraded by local singularities of the solutionof the continuous problem such as the singularity near the re-entrant corller. An obviousremedy is to refine the discretization in the critical regions, i.e., to place more gridpointswhere the solution is less regular. The question is how to identify these regions automdticallyand how to determine a goo…     

稳定同位素方法研究正构烷烃与四氢萘二元体系的反应

以正构烷烃作为模型化合物的热反应、临氢反应、临氢催化反应中,添加供氢剂抑制正构烷烃所裂化;气相氢和供氢剂的供氢参与饱和烯烃,两者是性质不同的氢源,前者加速裂化,后者抑制裂化。供氢剂供氢行为依赖于反应体系自由基的多少和温度以及反应过程,反应体系较多的自由基和较高的反应温度有利于供氢行为。稳定同位素方法研究模型化合物的裂化反应表明,供氢剂的作用是通过脱氢湮灭自由基来抑制裂化反应,同时发现H12－四氢萘和D12－四氢萘的供氢（氘）率上存在着动力学同位素效应,在临氢及临氢催化体系中尤其是临氢催化体系中,动力学同位素效应变得不再明显。     

An analysis of the interactions between the Sem-5 SH3 domain and its ligands using molecular dynamics, free energy calculations, and sequence analysis.

The Src-homology-3 (SH3) domain of the Caenorhabditis elegans protein Sem-5 binds proline-rich sequences. It is reported that the SH3 domains broadly accept amide N-substituted residues instead of only recognizing prolines on the basis of side chain shape or rigidity. We have studied the interactions between Sem-5 and its ligands using molecular dynamics (MD), free energy calculations, and sequence analysis. Relative binding free energies, estimated by a method called MM/PBSA, between different substitutions at sites -1, 0, and +2 of the peptide are consistent with the experimental data. A new method to calculate atomic partial charges, AM1-BCC method, is also used in the binding free energy calculations for different N-substitutions at site -1. The results are very similar to those obtained from widely used RESP charges in the AMBER force field. AM1-BCC charges can be calculated more rapidly for any organic molecule than can the RESP charges. Therefore, their use can enable a broader and more efficient application of the MM/PBSA method in drug design. Examination of each component of the free energy leads to the construction of van der Waals interaction energy profiles for each ligand as well as for wild-type and mutant Sem-5 proteins. The profiles and free energy calculations indicate that the van der Waals interactions between the ligands and the receptor determine whether an N- or a Calpha-substituted residue is favored at each site. A VC value (defined as a product of the conservation percentage of each residue and its van der Waals interaction energy with the ligand) is used to identify several residues on the receptor that are critical for specificity and binding affinity. This VC value may have a potential use in identifying crucial residues for any ligand-protein or protein-protein system. Mutations at two of those crucial residues, N190 and N206, are examined. One mutation, N190I, is predicted to reduce the selectivity of the N-substituted residue at site -1 of the ligand and is shown to bind similarly with N- and Calpha-substituted residues at that site.     

Emulsion copolymerization of butyl acrylate with cationic monomer using interfacial redox initiator system

The polymerization kinetics of butyl acrylate/[2‐(methacryloyoxy)ethyl]trimethyl ammonium chloride (BA/MAETAC) macroemulsion and miniemulsion copolymerizations was investigated with cumene hydroperoxide/tetraethylenepentamine as a redox initiator system. The postulate of an interfacial copolymerization with the two‐component redox initiator system (one hydrophobic and the other hydrophilic) was confirmed. Adding MAETAC had a complex effect on the polymerization kinetics of BA. The influence was ascribed to variations in the nucleation mechanism, which were dependent on the level of MAETAC, and the polymerization method (macroemulsion vs miniemulsion). It was proposed that at the beginning of a macroemulsion copolymerization with high MAETAC composition the micellar copolymerization occurred, which controlled the nucleation process. The hydration properties of the latex were used to characterize the copolymer composition. The composition of the copolymer from the interfacial polymerization was very heterogeneous. The copolymer composition was lower in BA when there was an increase in BA conversion or the particle size. Adding salt increased the MAETAC content and decreased the BA content in the copolymer. © 2001 John Wiley & Sons, Inc. J Polym Sci Part A: Polym Chem 39: 2696–2709, 2001     

MoO_3对Ni/Sepiolite加氢催化剂的改性研究(英文)

用浸渍法制备了一系列镍基催化剂并以苯加氢反应及二硫化碳中毒为手段考查了ＭｏＯ３对Ｎｉ基催化剂的改性机制。结果表明,钼的加入能增加Ｎｉ催化剂的催化活性和抗二硫化碳毒性,原因是钼的加入增加了催化剂的活性中心数量和镍的分散度,改变了催化剂与反应物所形成中间体的活化焓及熵。根据过渡态理论,钼对Ｎｉ基催化剂的影响即有电子效应又有几何效应,但以电子效应为主。     

固载蛋白A交联聚甲基丙烯酸缩水甘油酯连续床亲合色谱柱的制备及性能考察

采用沉淀聚法“原位”（in-situ)聚合合成了交联聚甲基丙烯酸缩水甘油酯连续床色谱柱,对其进行化学改性后,分别得到含有11个碳原子间隔臂以及不含间隔臂键合了蛋白A的高效亲合色谱柱。考察了这两种色谱介质的性能,结果表明含有间隔臂的介质有一定的疏水性;对传统制备蛋白配基的亲合色谱介质的合成路线进行了改进;采用不含间隔臂的亲合柱测定了人血浆中人免疫球蛋白G（HIgG)的含量,所测得的定量标准曲线线性相关系数达到0．999;考察了流速对合成的连续床色谱柱柱压的影响,当流速高达9．0mL/min时,柱压也仅为6．5MPa;采用pH梯度对HIgG的不同亚基进行了分离。