Molecular dynamic investigation on sulfur migration during hydrogen production by benzothiophene gasification in supercritical water

Benzothiophene (BT) is a key sulfur-containing intermediate product in the thermal conversion process of coal and heavy oil. The migration process of the sulfur element may affect the thermal utilization design of BT. In this paper, BT was used as a model compound to simulate the supercritical water gasification (SCWG) process by molecular dynamics with a reactive force field (ReaxFF) method, and the laws of hydrogen production and sulfur migration mechanisms were obtained. Increasing the molecule number of supercritical water (SCW) and increasing the reaction temperature can enhance the generation of hydrogen and promote the conversion of organic sulfur to inorganic sulfur. Water was the main source of H₂, and H₂S was the main gaseous sulfur-containing product. SCW had a certain degree of oxidation due to a large number of hydroxyl radicals, which could increase the valence of sulfur. The conversion process of BT in SCW was mainly divided into four stages, including thiophene ring-opening; sulfur separation or carbon chain broke with sulfur retention; carbon chain cleaved, and gas generation. The lumped kinetic parameters of the conversion of sulfur in BT to inorganic sulfur were calculated, and the activation energy was 369.98 kJ/mol, which was much lower than those under pyrolysis conditions. This article aims to clarify the synergistic characteristics of hydrogen production and sulfur migration in the SCWG process of BT from the molecular perspective, which is expected to provide a theoretical basis for pollutant directional removal during hydrogen production by sulfur-containing organic matters in SCW.     

一种基于GN算法的动态图划分方法

随着图规模的急剧增长，对动态图进行实时处理的需求日益增加。大多现有的算法针对静态图划分是有效的，直接用其处理动态图会带来较大的通信开销。针对该问题，提出一种基于GN算法的动态图划分方法。首先收集一段时间内加入动态图中的顶点；然后，利用GN算法对这些新加入的顶点进行预划分，产生若干个内部联系紧密的社区；最后，将预划分产生的社区结果插入到已经划分好的当前图中。实验从交叉边数和负载均衡度两方面将该方法与传统流式划分方法进行比较，结果表明， 在公开数据集上，该方法的交叉边数降低了13%，负载均衡度减少了42.3%。由此可见，该方法的划分质量明显优于传统的流式划分方法。     

Effects of TGO growth on the stress distribution and evolution of three-dimensional cylindrical thermal barrier coatings based on finite element simulations

Based on the ultrasonic C-scan results of 8YSZ coatings after thermal cycles, three-dimensional cylindrical numerical simulations of the physical geometry model of the thermal barrier coating (TBC) sinusoidal surfaces were conducted with finite elements to estimate the stress distribution and evolution law of the top coat (TC)/bond coat (BC) interface, including the centre and edge of the specimen affected by the dynamic growth of the thermally grown oxide (TGO). The results show that when a layer of TGO is grown on the TC/BC interface, compressive stress is uniformly distributed on the TGO interface, and the stress value decreases as a function of the TGO layer thickness. When the thickness of the TGO exceeds a certain value, the compressive stress of all parts of the interface gradually changes to tensile stress; meanwhile, the edges of the model affected by the crest and trough effects of the wave are reflected in the radial and circumferential directions, especially along the axial direction, with alternating concentrated tensile and compressive stresses. TGO growth imposes a minor influence on the magnitude and distributions of the radial and circumferential stresses at the BC interface. The linear elasticity, creep, fatigue, and stress accumulation effects of each layer of TBCs in each thermal cycle were fully considered in this model. The model not only interprets the crest and trough effects of the TC/BC surface interface during the growth of TGO, but also interprets the effects of the core and edge of the cylindrical model, further revealing the reason for which the core and edge of the TBC will most likely form cracks.     

Engineering Nanorobots for Tumor-Targeting Drug Delivery: From Dynamic Control to Stimuli-Responsive Strategy

Nanotechnology has been widely applied to the fabrication of drug delivery systems in the past decades. Recently, with the progress made in microfabrication approaches, nanorobots are steadily becoming a promising means for tumor-targeting drug delivery. In general, nanorobots can be divided into two categories: nanomotors and stimuli-responsive nanorobots. Nanomotors are nanoscale systems with the ability to convert surrounding energies into mechanical motion, whereas stimuli-responsive nanorobots are featured with activatable capacity in response to various endogenous and exogenous stimulations. In this minireview, the dynamic control of nanomotors and the rational design of stimuli-responsive nanorobots are overviewed, with particular emphasis on their contribution to tumor-targeting therapy. Moreover, challenges and perspectives associated with the future development of nanorobots are presented.     

ZnO Nanoplatelets with Controlled Thickness: Atomic Insight into Facet-Specific Bimodal Ligand Binding Using DNP NMR

Colloidal nanoplatelets (NPLs) and nanosheets with controlled thickness have recently emerged as an exciting new class of quantum-sized nanomaterials with substantially distinct optical properties compared to 0D quantum dots. Zn-based NPLs are an attractive heavy-metal-free alternative to the so far most widespread cadmium chalcogenide colloidal 2D semiconductor nanostructures, but their synthesis remains challenging to achieve. The authors describe herein, to the best of their knowledge, the first synthesis of highly stable ZnO NPLs with the atomically precise thickness, which for the smallest NPLs is 3.2 nm (corresponding to 12 ZnO layers). Furthermore, by means of dynamic nuclear polarization-enhanced solid-state ¹⁵N NMR, the original role of the benzamidine ligands in stabilizing the surface of these nanomaterials is revealed, which can bind to both the polar and non-polar ZnO facets, acting either as X- or L-type ligands, respectively. This bimodal stabilization allows obtaining hexagonal NPLs for which the surface energy of the facets is modulated by the presence of the ligands. Thus, in-depth study of the interactions at the organic–inorganic interfaces provides a deeper understanding of the ligand–surface interface and should facilitate the future chemistry of stable-by-design nano-objects.     

煤矿冲击地压与冒顶复合灾害研究

随着煤矿向深部发展,矿井动力灾害既表现出冲击地压的部分特征,又表现出冒顶的部分特征。2种典型的灾害打破以往冒顶与冲击地压的发生具有一种互为逆向性的认知规律,在深部高应力煤巷,特别是留顶煤巷道中出现了相互诱导、复合发生的新灾害类型。在总结山东、山西和新疆矿区典型巷道冲击致顶板(顶煤)动力灾害特征的基础上,提出了深部巷道冲击地压与冒顶复合灾害的概念、机理与分类,指出复合灾害机理关键点在于揭示巷道整体系统和破碎区子系统的稳定原理及其2者间的相互影响。建立了巷道发生复合灾害的力学模型,根据扰动响应失稳判据,提出并得到了巷道发生复合灾害的临界应力Pcr、临界软化区半径ρ_cr和最大容许采扰应力增量σ_max,厘清了灾害发生的主控因素,分析了煤岩冲击倾向指数K、支护强度ps、巷道半径ρ₀、煤岩强度σ_c等对灾害发生的影响规律,同时阐明了围岩塑性软化、破碎深度随地应力增加的发育规律。研究结果表明,破碎发育巷道的动力失稳主体为弹性区、软化区与破碎区构成的不稳定系统,垮落主体为破碎区;稳定的破碎区提升了巷道冲击启动临界值,使其启动难度增大,但破碎区的发育又易引起顶煤垮落;巷道稳定支护是解决复合灾害的关键,科学合理支护既能有效调控围岩破碎防冒,又能提升冲击启动临界值。通过理论研究,揭示了巷道冲击地压与冒顶复合灾害的发生机理,阐明了巷道软化与破碎区及其稳控支护对深部破碎发育巷道动力灾害防治的重要性。     

A numerical model to predict the powder–binder separation during micro-powder injection molding

The micro-powder injection molding (micro-PIM) process has the potential to bridge the gap between the design and manufacturing of micro-components that are often used in small and handy devices. Numerical modeling helps to analyze and overcome various difficulties of micro-PIM. In the present work, a numerical model is developed to predict the powder–binder separation (a common defect in PIM and especially severe in micro-PIM) during the injection of an alumina feedstock. A powder–binder separation criterion is proposed dealing with applied injection pressure and friction force between the powder and binder. An indirect comparison of feedstock travel time between two locations is used to validate the model. The predicted segregation from the simulated result is supported by a qualitative experimental measurement. The developed model can be used to optimize injection parameters to get a defect-free product.     

优化GD-模糊规则的滑坡预报模型研究

为了提高滑坡灾害预报准确率，改善传统的滑坡监测和预报中存在的参数选取困难及模糊控制系统作为预报模型精确度不高的问题，首先采用山体结构稳定性分析法进行滑坡灾害参数的选取，得出降雨量、含水率、土压力及岩土表面位移增量作为预报参数的结论；其次将选取的参数作为模糊系统的输入，建立滑坡灾害发生概率模型，并引入优化的GD算法修正预报模型中的动态参数，使模糊控制模型具有自适应性；同时与未优化的模糊控制模型以及单独模糊控制模型进行仿真对比，仿真结果表明，该控制算法收敛速度快，具有很好的收敛性；最后将该模型在某滑坡重点灾区实验区进行实验测试，实验结果显示该模型具有较好的收敛性，且预报精度达到90%。     

Revisiting the Parallel Strategy for DOACROSS Loops

Journal of Computer Science and Technology - DOACROSS loops are significant parts in many important scientific and engineering applications, which are generally exploited pipeline/wave-front...     

Training visual attention in a naturalistic visual environment

The efficiency of training visual attention in the central and peripheral visual field was investigated by means of a visual detection task that was performed in a naturalistic visual environment including numerous, time-varying visual distractors. We investigated the minimum number of repetitions of the training required to obtain the top performance and whether intra-day training improved performance as efficiently as inter-day training. Additionally, our research aimed to find out whether exposure to a demanding task such as a microsurgical intervention may cancel out the effects of training.

Results showed that performance in visual attention peaked within three (for tasks in the central visual field) to seven (for tasks in the periphery) days subsequent to training. Intra-day training had no significant effect on performance. When attention training was administered after exposure to stress, improvement of attentional performance was more pronounced than when training was completed before the exposure. Our findings support the implementation of training in situ at work for more efficient results.

Practitioner Summary: Visual attention is important in an increasing number of workplaces, such as with surveillance, inspection, or driving. This study shows that it is possible to train visual attention efficiently within three to seven days. Because our study was executed in a naturalistic environment, training results are more likely to reflect the effects in the real workplace.