Continuous Levels‐of‐Detail and Visual Abstraction for Seamless Molecular Visualization

Molecular visualization is often challenged with rendering of large molecular structures in real time. We introduce a novel approach that enables us to show even large protein complexes. Our method is based on the level‐of‐detail concept, where we exploit three different abstractions combined in one visualization. Firstly, molecular surface abstraction exploits three different surfaces, solvent‐excluded surface (SES), Gaussian kernels and van der Waals spheres, combined as one surface by linear interpolation. Secondly, we introduce three shading abstraction levels and a method for creating seamless transitions between these representations. The SES representation with full shading and added contours stands in focus while on the other side a sphere representation of a cluster of atoms with constant shading and without contours provide the context. Thirdly, we propose a hierarchical abstraction based on a set of clusters formed on molecular atoms. All three abstraction models are driven by one importance function classifying the scene into the near‐, mid‐ and far‐field. Moreover, we introduce a methodology to render the entire molecule directly using the A‐buffer technique, which further improves the performance. The rendering performance is evaluated on series of molecules of varying atom counts.     

Robust Treatment of Degenerate Elements in Interactive Corotational FEM Simulations

We address the problem of robust and efficient treatment of element collapse and inversion in corotational FEM simulations of deformable objects in two and three dimensions, and show that existing degeneration treatment methods have previously unreported flaws that seriously threaten robustness and physical plausibility in interactive applications. We propose a new method that avoids such flaws, yields faster and smoother degeneration recovery and extends the range of well‐behaved degenerate configurations without adding significant complexity or computational cost to standard explicit and quasi‐implicit solvers.     

4D MRI Flow Coupled to Physics‐Based Fluid Simulation for Blood‐Flow Visualization

Modern MRI measurements deliver volumetric and time‐varying blood‐flow data of unprecedented quality. Visual analysis of these data potentially leads to a better diagnosis and risk assessment of various cardiovascular diseases. Recent advances have improved the speed and quality of the imaging data considerably. Nevertheless, the data remains compromised by noise and a lack of spatiotemporal resolution. Besides imaging data, also numerical simulations are employed. These are based on mathematical models of specific features of physical reality. However, these models require realistic parameters and boundary conditions based on measurements. We propose to use data assimilation to bring measured data and physically‐based simulation together, and to harness the mutual benefits. The accuracy and noise robustness of the coupled approach is validated using an analytic flow field. Furthermore, we present a comparative visualization that conveys the differences between using conventional interpolation and our coupled approach.     

乙苯/乙烯烷基化反应中EA-8402分子筛催化剂的失活动力学研究

用内循环无梯度反应器,在593～633K范围内考察了在乙苯/乙烯进行定向烷基化反应合成对二乙苯时,EA-8402分子筛催化剂的失活行为,建立了相应的失活动力学模型: -da/dt=0.3271exp(-12.94/T)P_(EB)~(0.02)P_(E(?))~(0.383)·α这一模型可作为该反应的宏观动力学模型的补充。由失活级数d=1,按Levenspiel判据推断:其失活机理应该是不受内扩散阻力控制的平行-连串失活。     

Semantic-based QoS management in cloud systems: Current status and future challenges

Cloud Computing and Service Oriented Architectures have seen a dramatic increase of the amount of applications, services, management platforms, data, etc. gaining momentum for the necessity of new complex methods and techniques to deal with the vast heterogeneity of data sources or services. In this sense Quality of Service (QoS) seeks for providing an intelligent environment of self-management components based on domain knowledge in which cloud components can be optimized easing the transition to an advanced governance environment. On the other hand, semantics and ontologies have emerged to afford a common and standard data model that eases the interoperability, integration and monitoring of knowledge-based systems. Taking into account the necessity of an interoperable and intelligent system to manage QoS in cloud-based systems and the emerging application of semantics in different domains, this paper reviews the main approaches for semantic-based QoS management as well as the principal methods, techniques and standards for processing and exploiting diverse data providing advanced real-time monitoring services. A semantic-based framework for QoS management is also outlined taking advantage of semantic technologies and distributed datastream processing techniques. Finally a discussion of existing efforts and challenges is also provided to suggest future directions.     

Crystalline complex between poly(γ-methyl l-glutamate) and dimethyl phthalate

The crystalline complex between poly(γ-methyl l-glutamate) (PMLG) and dimethyl phthalate (DMP) has been formed in films cast from a solution in dichloroethane. It has the stoichiometry of 1 mol of DMP to three or four residues of PMLG and shows two definite characteristics in X-ray diffraction patterns; one is the large hexagonal unit cell with the edge of around 28 Å and another the ‘extra’ 5.07 Å meridional reflection which can not be interpreted by a PMLG α-helical conformation. The structural examination for the films with various DMP contents is carried out by X-ray, viscoelastic, and d.s.c. measurements and the following structure is proposed for the crystalline complex. Four PMLG are associated to form a group which is hexagonally packed and DMP molecules, located in the gaps between groups, form a specific favourable helical structure along PMLG chains in which the van der Waals stacking of benzene rings of DMP is significant.     

Adhesion Effects of Intermediate Layers on the Densification of Ceramic Powders

In the ceramic technology the first step to produce sintered bodies is the manufacturing of powders which then are densified. The adhesion mechanisms between the single particles and the agglomerates produced from them determine the densification process. Starting from theoretical considerations adhesion mechanisms, such as solid bridge formation, adhesive bonding and glide-promoting effects, are discussed in principle. Subsequently, the effects of surface-active substances on the densification behaviour of clay-ceramics and oxide-ceramic bodies are discussed. Further, the evaluation of the action of additives to the powder mixtures on the microstructure of the compacts, such as porsity and texture, leads to a compaction equation which describes the transition from the powder pile to a densified green body.     

沈阳含蜡油稀释三榨脱蜡新工艺

本文研制出一种新型的含蜡油稀释三榨脱蜡新工艺,该工艺对加工沈北减二线含蜡油十分有效,提高了石蜡质量与产量。     

纤维素科学与技术研究进展

本文综述纤维素科学与技术的研究进展。阐述了纤维素结构、纤维素的合成、纤维素液晶、功能纤维素、纤维素溶剂、纤维素裂解和纤维素的废物利用等的最新动态。