Simulation of shale gas transport and production with complex fractures using embedded discrete fracture model

The goal of this study is to develop a new model to simulate gas and water transport in shale nanopores and complex fractures. A new gas diffusivity equation was first derived to consider multiple important physical mechanisms such as gas desorption, gas slippage and diffusion, and non‐Darcy flow. For complex fractures, a state‐of‐the‐art embedded discrete fracture model (EDFM) was implemented. Numerical model is verified against a commercial reservoir simulator for shale gas simulation with multiple planar fractures. After that, a series of simulation studies was performed to investigate the impacts of complex gas transport mechanisms and various fracture geometries on well performance. The critical parameters controlling well performance are identified. The simulation results reveal that modeling of gas production from complex fractures as well as modeling important gas transport mechanisms in shale gas reservoirs is extremely significant. © 2018 American Institute of Chemical Engineers AIChE J, 64: 2251–2264, 2018     

Polycomb Repressive Complex 2: Modulator Development for Functional Regulation of a Multiprotein Complex by Using Structural Information

Functional regulation of a protein complex is generally difficult because information of the target complex as a whole is limited. However, regulation of a protein complex is important for understanding complicated biological events in cells and therapeutic possibilities. This concept article introduces the potential for the functional regulation of a multiprotein complex, polycomb repressive complex 2 (PRC2), by developing chemical modulators. Functional regulatory mechanisms of PRC2 are described by using protein interaction information found through structural analyses. Subsequently, possibilities of novel chemical modulator development of PRC2 based on structural insights into the complex and related interactions are discussed.     

时间切片在复杂断块油藏地震解释中的应用

随着计算机应用技术的飞速发展,人机交互解释技术在复杂断块油藏构造研究与再认识中发挥着越来越重要的作用。时间切片技术等人机交互地震解释系统的应用提高了复杂小断块的构造解释精度。     

稀土有机配合物的研究与应用

稀土金属配合物因镧系离子独特的电子结构而成为一类具有特殊性能的发光材料,有着重要的理论意义及应用价值。本文综述了光致发光稀土有机配合物的发光机理、发光特性以及有机配体研究等发展情况,针对光致发光稀土有机配合物发光材料在分析化学、生物、医药中的应用进行了综合性的评述,展望了稀土配合物发光的发展趋势。     

分子水平动力学模型在催化裂化反应中的应用

催化裂化反应作为一个重要的原油二次加工过程,反应中存在成百上千的物质和化学反应,是一个典型的复杂反应体系,建立这些复杂反应的分子水平动力学模型是动力学研究的重点之一。开发分子水平动力学模型对认识催化裂化反应和工艺开发具有重要的理论和现实意义。本文详细地介绍了近年来国内外催化裂化反应分子水平动力学模型具有代表性的研究成果,对比了单事件模型、结构导向型集总、KMT、熵近似因子模型以及结构化模型等动力学模型的特点、使用范围及优缺点。指出建立更为细致的分子水平动力学模型来预测关键组分的收率、产物的组成和性质将是催化裂化动力学模型研究领域以后发展的主要方向。     

过渡金属羰基络合催化剂在有机合成中的应用及催化机理

过渡金属羰基络合物作为一种绿色、高效催化剂,在羰基化反应过程中起到了很好的催化作用。综述了几种主要的过渡金属羰基络合催化剂在羰基化反应中的主要应用及其催化机理。羰基化反应主要包括不饱和烃、有机卤代物、醇、杂环化合物等有机物的羰基化反应。     

高铁酸盐氧化处理络合铜废水的试验

络合铜(EDTA-Cu)废水处理一直是环境工程领域的难点、热点,其组分复杂,尤其Cu2浓度高且处于络合状态,很难去除.该文通过大量试验,采用高铁酸盐对络合铜废水进行了处理试验.高铁酸盐价格昂贵,现场制备高铁酸盐(Na2FeO4)解决了该氧化剂的来源难题.采用正交试验,探讨了pH值、投加量、反应时间三个重要影响因素及其处...     

聚乙烯醇-壳聚糖复合水凝胶的溶胀性能

以聚乙烯醇(PVA)和壳聚糖为原料、以戊二醛为交联剂,在醋酸溶液中合成了聚乙烯醇-壳聚糖复合水凝胶,研究了影响水凝胶溶胀性能的多种因素,实验结果表明,该凝胶对pH、离子、温度敏感,且在pH=3.13盐酸溶液、常温下的蒸馏水及8℃蒸馏水中溶胀度较大,分别为1 112.2%、974.2%、1 036.8%,凝胶溶胀度随着干燥温度及干燥时间的增加而减小,聚乙烯醇种类对水凝胶溶胀性能有显著影响,PVA-1788与壳聚糖形成的水凝胶溶胀度最大为2 074.1%。聚乙烯醇-壳聚糖复合水凝胶因具有优良的机械强度、生物相容性及生物降解性,同时又具有pH/离子/温度敏感性,因此日益显示其在生物医学材料等领域的重要性。     

Integration of Motor Proteins �C Towards an ATP Fueled Soft Actuator

We present a soft bio-machine constructed from biological motors (actin/myosin). We have found that chemically cross-linked polymer-actin complex gel filaments can move on myosin coated surfaces with a velocity as high as that of native F-actin, by coupling to ATP hydrolysis. Additionally, it is shown that the velocity of polymer-actin complex gel depends on the species of polycations binding to the F-actins. Since the design of functional actuators of well-defined size and morphology is important, the structural behavior of polymer-actin complexes has been investigated. Our results show that the morphology and growth size of polymer-actin complex can be controlled by changes in the electrostatic interactions between F-actins and polycations. Our results indicate that bio actuators with desired shapes can be created by using a polymer-actin complex.     

A Disassembly Strategy for Imaging Endogenous Pyrophosphate in Mitochondria by Using an FeIII–salen Complex

Inorganic pyrophosphate (PPi) is produced from nucleoside triphosphates in important biosynthetic reactions and is considered a diagnostic marker for various diseases, such as cancer, crystal deposition disease, and arthritis. Traditional methods for biological PPi detection rely on off‐line analytics after sample destruction. Molecular probes for imaging this biologically important analyte with temporal and spatial control in living cells are currently in demand. Herein, we report an Fe^III–salen complex as the first small reaction‐based probe for endogenous mitochondrial PPi following a disassembly approach. Significantly, we successfully applied this complex for the detection of increased cellular PPi levels, and its performance was not affected by the presence of mitochondrial ATP in living cells.     

1,2,3,4‐Tetrachloro‐5,5‐dimethoxy‐cyclopenta‐1,3‐diene: Diels Alder Reactions and Applications of the Products Formed

Readily available 1,2,3,4‐tetrachloro‐5,5‐dimethoxy‐ cyclopenta‐1,3‐diene ( 2 ) is an excellent cyclic diene for Diels—Alder reaction with a vast variety of dienophiles. The products so formed (norbornene derivatives) constitute important building blocks for the synthesis of diverse complex natural as well as non‐natural products. Apart from very high endo selectivity associated with Diels—Alder reactions, there are several other fascinating features associated with these bicyclic products which make them convenient entities in the synthesis of complex molecules. The most important is the rigid framework that act as a powerful template to provide high degree of selectivity and directional nature to various substituents. The proposed article is intended to focus on Diels‐Alder reactions of 2 and the applications of norbornene derivatives in organic synthesis.     

大型乙烯装置第二轮改造的设计问题

介绍国内大型乙烯装置第二轮改造情况，工程设计应遵循的原则，改造项目的特点，以及设计工作中应注意的问题。     

生物质基含硅骨修复复合支架材料的制备、特性及评价

模仿天然骨的精密结构制备有机-无机复合骨修复支架材料已成为骨组织工程发展的重要方向。生物质材料如胶原、明胶、壳聚糖、丝素蛋白等由于具有优良的生物学性能而得到广泛关注。含硅生物活性材料由于具有良好的骨传导性和骨诱导性,成为骨修复支架材料中重要的无机组分。本文主要介绍了粉体复合和原位复合两种骨支架材料组分的复合技术,阐述了冷冻干燥、静电纺丝、仿生矿化以及3D打印等骨支架材料结构的构建策略,着重总结了生物质基含硅骨修复支架材料研究进展,阐明当前骨支架材料制备的难点在于支架材料的力学性能和多孔性结构以及生物降解性能与新骨生成速率之间的匹配性问题,并对骨支架材料的发展进行了展望。     

Covalent Complex of DNA and Bacterial Topoisomerase: Implications in Antibacterial Drug Development

A topoisomerase-DNA transient covalent complex can be a druggable target for novel topoisomerase poison inhibitors that represent a new class of antibacterial or anticancer drugs. Herein, we have investigated molecular features of the functionally important Escherichia coli topoisomerase I (EctopoI)-DNA covalent complex (EctopoIcc) for molecular simulations, which is very useful in the development of new antibacterial drugs. To demonstrate the usefulness of our approach, we used a model small molecule (SM), NSC76027, obtained from virtual screening. We examined the direct binding of NSC76027 to EctopoI as well as inhibition of EctopoI relaxation activity of this SM via experimental techniques. We then performed molecular dynamics (MD) simulations to investigate the dynamics and stability of EctopoIcc and EctopoI-NSC76027-DNA ternary complex. Our simulation results show that NSC76027 forms a stable ternary complex with EctopoIcc. EctopoI investigated here also serves as a model system for investigating a complex of topoisomerase and DNA in which DNA is covalently attached to the protein.     

L-脯氨酰胺在不对称Aldol反应中催化应用研究进展

Aldol反应是构建C-C键最有效的有机合成方法之一,不对称Aldol反应产物是合成多种复杂有机化合物的重要原料或关键中间体。L-脯氨酰胺是催化不对称Aldol反应的重要手性催化剂之一,具有结构多样、合成简洁、立体选择性高等优点,近年来被广泛地研究。对近年来L-脯氨酰胺类手性催化剂在不对称Aldol反应中的催化应用进行综述。     

金属配合物催化CO2转化为环碳酸酯的研究进展

利用CO2与环氧化合物的环加成反应制备环状碳酸酯，具有100%的原子经济性、环境友好等特点，有利于缓解“温室气体效应”，有着重要的理论和现实意义。开发新颖、高效的催化体系是该反应顺利快速进行的关键所在。近年来，金属配合物催化体系在环氧化物和CO2环加成反应应用最多，催化效果最为出色。综述了金属配合物催化体系如主族金属、过渡金属、镧系金属以及3d-4f金属催化剂等在CO2与环氧化物环加成反应领域的研究进展，为今后合成新型高效金属配合物催化体系提供重要参考。     

基于复杂网络控制理论的换热网络旁路位置确定

换热网络的旁路控制是增加自由度和提升系统控制性能的有效手段。为了保证控制的有效性和经济性,本文基于复杂网络理论,结合“下游路径”理论中换热网络的干扰传递规律,构建出换热网络的有向加权的复杂网络模型,然后把换热网络旁路抽象为复杂网络驱动节点集,权衡可控性与经济性两方面因素,给出两种旁路位置确定方法。在可控性要求较高时,基于复杂网络结构可控性理论,提出了换热网络全局可控的旁路位置确定法,该算法不仅通过设置最少的旁路实现了换热网络的全局可控,还实现了对换热网络控制性能的优化;当旁路数目受限时,基于复杂网络目标控制理论,提出了重要节点可控的旁路位置确定法,在保证其重要节点可控的同时,减少旁路数量从而节省投资费用。最后,以大型原油换热网络为例分别求解全局可控和重要节点可控的换热网络旁路位置,验证了该方法的可行性。     

Study of complexes of poly(vinyl pyrrolidone) with copper and cobalt on solid state

A polymer–metal complex is a metal complex containing a polymer ligand, showing a remarkably specific structure in which central metal ions are surrounded by a colossal polymer chain. Based on this polymeric ligand, the polymer–metal complex has interesting and important characteristics, especially catalytic activities. This activity is different from that of the corresponding ordinary metal complex of low molecular weight. In this work we studied the synthesis and characterization, in the solid state, of different poly(vinyl pyrrolidone)–cobalt (PVP/Co) and –copper (PVP/Cu) complexes. We used differential thermal analysis and FTIR as the experimental techniques. © 2004 Wiley Periodicals, Inc. J Appl Polym Sci 93: 1512–1518, 2004     

醛,2-异丁腈与硝基甲烷的多组分passerini反应

Passerini反应是一类重要的多组分反应,它可以快速的合成许多结构复杂的药物中间体,文章以苯甲醛,2-异丁腈和硝基甲烷为原料,氯化锌为催化剂,在微波作用下,发展新的多组分Passerini反应。