Design and Analysis of a Single-Stage Transonic Centrifugal Turbine for organic Rankine cycle(ORC)

The recovery of low temperature heat sources is a hot topic in the world.The ORC system can effectively use the low temperature heat source.As its main output device,the performance of the turbine is very important.The single stage transonic turbine has the characteristics of small size and large output power.In this paper,the complete design process of a transonic centrifugal turbine with R245fa in low working temperature condition is introduced.At the design conditions,the shaft power and the wheel efficiency of the centrifugal turbine can reach 1.12 MW and 83.61%,respectively.In addition,a thermodynamic ORC cycle is presented and the off-design conditions of the turbine and its influence on the system are studied in detail.The results obtained in the present work show that the single-stage transonic centrifugal turbine can be regarded as a potential choice to be applied in small scale ORC systems.     

助燃空气对乙烯裂解炉NOx排放的影响

乙烯裂解炉内复杂物理化学过程耦合模拟与优化能够满足乙烯装置对高效率、低污染和低成本的设计和操作要求，对提高乙烯工业的竞争力具有重要意义。针对简单燃烧机理难以准确预测炉膛燃烧生成NO_x浓度分布的弊端，提出了在裂解炉使用更准确的简化GRI-Mesh 3.0机理结合涡耗散概念(EDC)模型的方法，并对Sandia Flame D的燃烧过程进行计算流体力学(CFD)模拟，验证了此耦合模型的可靠性。在已建立的燃烧模型的基础上，研究了助燃空气对降低裂解炉NO排放的影响，结果表明：在满足裂解炉热效率的情况下，空气预热温度为300~600 K、过量空气系数为1.1时降低NO的效果最佳。     

萃取塔数学模型及过程强化的若干研究进展

萃取塔因生产能力大、占地面积小、密闭性好等优点，在石油、化工、生物、医药和环境工程等多领域被广泛应用。本文从以下几个方面介绍了萃取塔近些年的研究进展：综述了传统萃取塔（脉冲萃取塔、转盘塔与Kühni塔等）的水力学、轴向扩散与传质模型的发展，分析比较了表面张力、传质方向、放大效应等因素对模型的影响；介绍了计算流体动力学（CFD）在萃取塔中单液滴、单相流模拟、液-液两相流模拟、外加能量模拟、与群体平衡模型（PBM）耦合模拟中的应用进展；介绍了国内外设计开发的新型萃取塔，包括改变传统塔的内构件和引入多种外场能量等方式来强化相间传质。研究表明，将先进实验研究方法、准确经验模型和可靠理论计算相结合，将会是萃取塔研究的重要手段和方向。     

CFD Modeling of Active Volume Creation in a Non‐Newtonian Fluid Agitated by Submerged Recirculating Jets

Computational fluid dynamics (CFD) models were employed to investigate flow conditions inside a model reactor in which yield stress non‐Newtonian liquid is mobilized using submerged recirculating jets. The simulation results agree well with the experimental results of active volume in the reactor obtained using flow visualization by the authors in a previous study. The models developed are capable of predicting a critical jet velocity (v_c) that determines the extent of active volume obtained due to jet mixing. The v_c values are influenced both by the rheological properties of the liquid and the nozzle orientation. The liquid with higher effective viscosity leads to higher v_c for a downward facing injection nozzle. However, an upward facing injection nozzle along with a downward facing suction nozzle generates enhanced complementary flow fields which overcome the rheological constraints of the liquid and lead to lower v_c.     

Influence of sintering temperature on ion dynamics of Na0.5Bi0.5TiO3-δ: Suitability as an electrolyte material for SOFC

Sodium bismuth titanate samples with different morphology were synthesized via varying the sintering temperature from 1000 to 1150 °C. The conductivity was significantly affected with the morphology of the system. The dynamics of ions was understood from the conductivity spectra. The dc conductivity, hopping frequency and exponent values were extracted from the conductivity spectra analysis. The impedance and modulus spectroscopy along with exponent behaviour suggested short range hopping for the sample sintered at 1000 °C and followed Ghosh scaling instead of Summerfield scaling. While long-range hopping was observed for the samples sintered at 1150 °C and it followed both the Summerfield scaling and Ghosh scaling. Moreover, the stability of the sample is checked in reducing atmosphere.     

Modeling Alcohol Dehydrogenase Catalysis in Deep Eutectic Solvent/Water Mixtures

The use of oxidoreductases (EC1) in non-conventional reaction media has been increasingly explored. In particular, deep eutectic solvents (DESs) have emerged as a novel class of solvents. Herein, an in-depth study of bioreduction with an alcohol dehydrogenase (ADH) in the DES glyceline is presented. The activity and stability of ADH in mixtures of glyceline/water with varying water contents were measured. Furthermore, the thermodynamic water activity and viscosity of mixtures of glyceline/water have been determined. For a better understanding of the observations, molecular dynamics simulations were performed to quantify the molecular flexibility, hydration layer, and intraprotein hydrogen bonds of ADH. The behavior of the enzyme in DESs follows the classic dependence of water activity (a_W) in non-conventional media. At low a_W values (<0.2), ADH does not show any activity; at higher a_W values, the activity was still lower than that in pure water due to the high viscosities of the DES. These findings could be further explained by increased enzyme flexibility with increasing water content.     

Novel Positive Allosteric Modulators of µ Opioid Receptor—Insight from In Silico and In Vivo Studies

Opioids are the drugs of choice in severe pain management. Unfortunately, their use involves serious, potentially lethal side effects. Therefore, efforts in opioid drug design turn toward safer and more effective mechanisms, including allosteric modulation. In this study, molecular dynamics simulations in silico and ‘writhing’ tests in vivo were used to characterize potential allosteric mechanism of two previously reported compounds. The results suggest that investigated compounds bind to μ opioid receptor in an allosteric site, augmenting action of morphine at subeffective doses, and exerting antinociceptive effect alone at higher doses. Detailed analysis of in silico calculations suggests that first of the compounds behaves more like allosteric agonist, while the second compound acts mainly as a positive allosteric modulator.     

Methods and Applications of In Silico Aptamer Design and Modeling

Aptamers are nucleic acid analogues of antibodies with high affinity to different targets, such as cells, viruses, proteins, inorganic materials, and coenzymes. Empirical approaches allow the design of in vitro aptamers that bind particularly to a target molecule with high affinity and selectivity. Theoretical methods allow significant expansion of the possibilities of aptamer design. In this study, we review theoretical and joint theoretical-experimental studies dedicated to aptamer design and modeling. We consider aptamers with different targets, such as proteins, antibiotics, organophosphates, nucleobases, amino acids, and drugs. During nucleic acid modeling and in silico design, a full set of in silico methods can be applied, such as docking, molecular dynamics (MD), and statistical analysis. The typical modeling workflow starts with structure prediction. Then, docking of target and aptamer is performed. Next, MD simulations are performed, which allows for an evaluation of the stability of aptamer/ligand complexes and determination of the binding energies with higher accuracy. Then, aptamer/ligand interactions are analyzed, and mutations of studied aptamers made. Subsequently, the whole procedure of molecular modeling can be reiterated. Thus, the interactions between aptamers and their ligands are complex and difficult to understand using only experimental approaches. Docking and MD are irreplaceable when aptamers are studied in silico.     

微间隙共形圆柱接触力模型的适用性分析

针对目前间隙铰接副接触力模型无法有效表述不同材料耗散阻尼效应,以及不适用于微间隙共形接触的问题,分析各种接触力模型中弹性接触力和耗散阻尼力计算方法的优缺点,提出一种普适性的圆柱内接触力分析模型。该模型将接触力描述为接触深度的显式函数,并将其适用范围有效地扩展至微间隙和低恢复系数工况。采用含间隙铰接副的曲柄-滑块机构进行动力学分析,对所提出接触力进行验证,计算结果表明:所提出的普适性接触力模型体现了微间隙时更高的接触刚度和低恢复系数时显著的阻尼效应,从而可为不同材料和间隙尺寸的间隙铰接副力学分析提供更为完备的计算模型。     

Electron tomography: An imaging method for materials deformation dynamics

The combination of in-situ and three-dimensional (3D) in transmission electron microscopy (TEM) is one of the emerging topics of recent advanced electron microscopy research. However, to date, there have been only handful examples of in-situ 3D TEM for material deformation dynamics. In this article, firstly, the authors briefly review technical developments in fast tilt-series dataset acquisition, which is a crucial technique for in-situ electron tomography (ET). Secondly, the authors showcase a recent successful example of in-situ specimen-straining and ET system development and its applications to the deformation dynamics of crystalline materials. The system is designed and developed to explore, in real-time and at sub-microscopic levels, the internal behavior of polycrystalline materials subjected to external stresses, and not specifically targeted for atomic resolution (although it may be possible). Technical challenges toward the in-situ ET observation of 3D dislocation dynamics are discussed for commercial structural crystalline materials, including some of the early studies on in-situ ET imaging and 3D modeling of dislocation dynamics. A short summary of standing technical issues and a proposed guideline for further development in the 3D imaging method for dislocation dynamics are then discussed.