Eu@C86 isomers: Calculated relative populations

Abstract

Relative populations of four energy-lowest IPR (isolated-pentagon-rule) isomers of Eu@C₈₆ are computed using the Gibbs energy based on characteristics from density functional theory calculations (M06-2X/3-21G?～?SDD entropy term, M06-2X/6-31G*～SDD or B2PLYP(D)/6-31G*～SDD energetics). The calculations confirm that the recently isolated Eu@C₁(7)-C₈₆ species is a major isomer in a relevant temperature region. Relationship to the empty C₈₆ cages is discussed, too.     

Effects of Cooling Rate and Component on the Microstructure and Mechanical Properties of Mg–Zn–Y Alloys

The microstructure and mechanical properties of Mg–6Zn–1Y and Mg–6Zn–3Y(wt%) alloys under different cooling rates were investigated. The results show that the second dendrite arm spacing(SDAS) of Mg–6Zn–1Y and Mg–6Zn–3Y is reduced by 32 and 30% with increasing cooling rates(Rc) from 10.2 to 23 K/s, which can be predicted using a empirical model of SDAS=68 R 0:45:45cand SDAS=73 R 0c, respectively. The compressive strength of both alloys increases with increasing the cooling rate, which is attributed to the increase of volume fraction(Vf) of secondary phases under high cooling rate. The interaction of the cooling rate and component with SDAS has been theoretically analyzed using interdependence theory.     

Multicellular Tumor Spheroids (MCTS) as a 3D In Vitro Evaluation Tool of Nanoparticles

Multicellular tumor spheroid models (MCTS) are often coined as 3D in vitro models that can mimic the microenvironment of tissues. MCTS have gained increasing interest in the nano‐biotechnology field as they can provide easily accessible information on the performance of nanoparticles without using animal models. Considering that many countries have put restrictions on animals testing, which will only tighten in the future as seen by the recent developments in the Netherlands, 3D models will become an even more valuable tool. Here, an overview on MCTS is provided, focusing on their use in cancer research as most nanoparticles are tested in MCTS for treatment of primary tumors. Thereafter, various types of nanoparticles—from self‐assembled block copolymers to inorganic nanoparticles, are discussed. A range of physicochemical parameters including the size, shape, surface chemistry, ligands attachment, stability, and stiffness are found to influence nanoparticles in MCTS. Some of these studies are complemented by animal studies confirming that lessons from MCTS can in part predict the behaviour in vivo. In summary, MCTS are suitable models to gain additional information on nanoparticles. While not being able to replace in vivo studies, they can bridge the gap between traditional 2D in vitro studies and in vivo models.     

Computational Fluid Dynamics Study on a Top-Blown Smelting Process with Lance Failure in an Isa Furnace

JOM - The Isa/Ausmelt smelting technology with a top submerged lance (TSL) has been extensively used in copper smelting processes. However, the TSL is extremely vulnerable to damage and failure...     

Sol-Gel Preparation and Luminescence Properties of BaMgAl10O17∶Eu2+ Phosphors

The synthesis of BaMgAl10O17∶ Eu2 (BAM) phosphors using the sol-gel method and their luminescence properties were reported. The blue-light emitting BAM was synthesized using citric acid and ethylene glycol as chelating materials. Emission of blue-light was obtained from these phosphors. The luminescent intensity increases as the temperature of heat treatment is increased. This study investigated the effects of the molar ratio of ethylene glycol to citric acid (Φ value), with respect to the phase formation and luminescence properties of BAM. The variation of the Φ value resulted in the change of the sol-gel reaction mechanism and the microstructures of the resultant powders. An increase in Φ value leads to an increase in the rate of BAM phase formation. The photoluminescent intensity of the prepared phosphors increases with heating temperatures because of enhanced crystallization.     

Performance study of iSCSI-based storage subsystems

iISCSI is emerging as an end-to-end protocol for transporting storage I/O block data over IP networks. By exploiting the ubiquitous Internet infrastructure, iSCSI greatly facilitates remote storage, remote backup, and data mirroring. This article evaluates the performance of two typical iSCSI storage subsystems by measuring and analyzing block-level I/O access performance and file-level access performance. In the file-level performance study, we compare file access performance in an NAS scheme with that in an iSCSI-based SAN scheme. Our test results show that Gigabit Ethernet-based iSCSI can reach very high bandwidth, close to that of a direct FC disk access in block I/O access. However, when the iSCSI traverses through longer distance, throughput relies heavily on the available bandwidth between the initiator and the target. On the other hand, the file-level performance shows that iSCSI-based file access (SAN scheme) provides higher performance than using NFS protocol in Linux and SMB protocol in Windows (NAS scheme). However, the advantage of using iSCSI-based file accesses decreases as the file size increases. The obtained experimental results shed some light on the performance of applications based on iSCSI storage.     

北部湾盆地福山凹陷CO2气成因探讨

北部湾盆地福山凹陷油气钻探中发现了高含CO₂气的天然气气藏。对CO₂气稳定碳同位素、伴生稀有气体氦和氩同位素进行了分析研究，结果显示，福山凹陷CO₂气稳定碳同位素偏重，(13C_CO2为-5.01～-10.08‰，绝大多数样品大于-7.0‰，为无机成因CO₂气特征；伴生稀有气体氦同位素³He/⁴He值为(4.74~5.03)×10^-6，R/Ra值为3.38～3.59；伴生稀有气体氩同位素⁴⁰Ar/³⁶Ar值为1881～2190，也显示出幔源或壳幔混合CO₂气的特征。综合判定认为，福山凹陷CO₂为壳幔混合成因。始新统流沙港组岩浆岩体分布特征与CO₂气藏分布范围基本一致，也表明幔源-岩浆可能是福山凹陷CO₂气的主要来源。与南海北部边缘盆地其它地区如珠江口盆地西部、琼东南盆地东部CO₂气成因一致，都为幔源-岩浆来源，或壳幔混合来源。     

丙烯腈装置回收塔内聚合物生成原因的分析

针对丙烯腈生产过程中回收塔内聚合物堵塞降液管造成回收塔运行周期短的问题,通过对丙烯腈回收塔内各组分分布的模拟计算,直观显示了回收塔内各组分的浓度分布,发现了回收塔的聚合段与丙烯醛的富集段相吻合的现象,初步得出了回收塔内局部聚合的原因;通过对塔内聚合物的特性分析和评判,进一步证实了“回收塔内局部聚合严重是由于在聚合段丙烯醛聚集引起”这一现象;根据模拟计算结果和实际运行经验,提出了预防聚合物堵塞降液管的措施,并进行了部分生产验证,为丙烯腈生产企业延长装置运行周期提供了理论指导。