A method for rapidly assessing and refining simple solvent treatments in molecular modelling. Example studies on the antigen-combining loop H2 from FAB fragment McPC603

Different simple solvent models have been implemented in anextended simulated annealing process (ESAP), developed by Higoet al. [(1992) Biopolymers, 32, 33–43] and proven to beable to predict ab initio the conformation of the antigen-combiningloop H2 from FAB McPC603. Hie rationale used here provides auseful new method for testing solvent models in general. Thedifferent solvent models comprise a high dielectric constant,a screened coulomb potential, a dummy water model and a statisticalcontinuum treatment of the solvent effect in which the reactionfield and the solvent accessible area is accounted for. To assessthe effect of the solvent, we tested the ability of simulationsto retain the experimental conformation of loop H2. We comparedthe different structures obtained at the end of the annealingprocess in terms of root mean square deviation (r.m.s.d.), forboth the backbone and for all atoms, root mean square (r.m.s.)fluctuation, solvent accessible surface area (ASA), hydrogenbonding network and - plot distribution. The relationship betweenthe r.m.s.d. and the internal energy of a structure is alsoevaluated in terms of precision and another possible methodfor obtaining the best conformation is discussed. The accuracyof modelling the coarse effect of the solvent and the similaritiesof the resulting structures with respect to the X-ray referencestructure are examined. The possible choice of one of thesesolvent models in the structure determination of an unknownloop structure is discussed     

RADIOIMMUNOTOXICOLOGICAL EFFECT OF ENRICHED URANIUM ON CENTRAL AND PERIPHERAL IMMUNE CELLS AND THE PROTECTIVE ACTION OF IL－1 AND IL－2

ＲＡＤＩＯＩＭＭＵＮＯＴＯＸＩＣＯＬＯＧＩＣＡＬＥＦＦＥＣＴＯＦＥＮＲＩＣＨＥＤＵＲＡＮＩＵＭＯＮＣＥＮＴＲＡＬＡＮＤＰＥＲＩＰＨＥＲＡＬＩＭＭＵＮＥＣＥＬＬＳＡＮＤＴＨＥＰＲＯＴＥＣＴＩＶＥＡＣＴＩＯＮＯＦＩＬ－１ＡＮＤＩＬ－２￥ＺｈｕＳｈｏｕｐｅ...     

Proximity-Induced Fully Ferromagnetic Order with Eightfold Magnetic Anisotropy in Heavy Transition Metal Oxide CaRuO3

Ferromagnetic materials with a strong spin-orbit coupling (SOC) have attracted much attention in recent years because of their exotic properties and potential applications in energy-efficient spintronics. However, such materials are scarce in nature. Here, a proximity-induced paramagnetic to ferromagnetic transition for the heavy transition metal oxide CaRuO₃ in (001)-(LaMnO₃/CaRuO₃) superlattices is reported. Anomalous Hall effect is observed in the temperature range up to 180 K. Maximal anomalous Hall conductivity and anomalous Hall angle are as large as ∼15 Ω⁻¹ cm⁻¹ and ∼0.93%, respectively, by one to two orders of magnitude larger than those of the typical 3d ferromagnetic oxides such as La_0.67Sr_0.33MnO₃. Density functional theory calculations indicate the existence of avoid band crossings in the electronic band structure of the ferromagnetic CRO layer, which enhances Berry curvature thus strong anomalous Hall effects. Further evidences from polarized neutron reflectometry show that the CaRuO₃ layers are in a fully ferromagnetic state (∼0.8 μ_B/Ru), in sharp contrast to the proximity-induced canted antiferromagnetic state in 5d oxides SrIrO₃ and CaIrO₃ (∼0.1 μ_B/Ir). More than that, the magnetic anisotropy of the (001)-(LaMnO₃/CaRuO₃) superlattices is eightfold symmetric, showing potential applications in the technology of multistate data storage.     

Novel,liquid crystal formula to overcome LTPS LCD image sticking without adjustment of gamma code,optical, VHR and IS evaluation

In this article, novel n-FFS liquid crystal material from Slichem was used in order to elevate the anti-backlight long aging effect; a trace amount of free radical trap HALS-like additive was added, the principle of which can be expressed via Denisov cycle, confirmed by measuring the temporal VHR changes in test cells; three different resolution (FHD ~ QHD) models paired with N19 and N21 were selected for testing by comparing the actual panel. It is verified that the optimized material greatly improves the image sticking performance of the panel and keeping optical performance.     

N-polar GaN基HEMT准二维电荷传输模型仿真

建立了氮极性(N-polar)GaN基HEMT器件的准二维(Quasi-2-D)电荷传输模型,仿真研究了N-polar GaN基HEMT的直流特性。仿真结果表明,不同的极化效应会对输出特性曲线和转移特性曲线产生不同的影响,考虑自发极化效应(Psp)+压电极化效应(Ppe)、只考虑Ppe和只考虑Psp三种情况下的阈值电压分别为:-3.96V、-2.29V和-2.47V,而其对应的峰值跨导则分别为44mS/mm、41.2mS/mm和41.3mS/mm。该模型为N-polar GaN基HEMT器件仿真提供了理论参考。     

Data-driven evaluation of fatigue performance of additive manufactured parts using miniature specimens

This overview firstly introduces the state-of-the-art research progress in length scale-related fatigue performance of conventionally-fabricated metals evaluated by miniature specimens. Some key factors for size effects sensitive to microstructures including the specimen thickness, grain size and a ratio between them are highlighted to summarize some general rules for size effects. Then, ongoing research progress and new challenges in evaluating the fatigue performance of additive manufactured parts controlled by location-specific defects, microstructure heterogeneities as well as mechanical anisotropy using miniature specimen testing technique are discussed and addressed. Finally, a potential roadmap to establish a data-driven evaluation platform based on a large number of miniature specimen-based experiment data, theoretical computations and the ‘big data’ analysis with machine learning is proposed. It is expected that this overview would provide a novel strategy for the realistic evaluation and fast qualification of fatigue properties of additive manufactured parts we have been facing to.     

湿法相分离不对称超滤膜形成机理

本文选择了憎水的极怀非普质子性聚砜和亲水的极性质子怀聚砜酰胺两种膜材料，从铸膜液组成和凝胶过程两方面，用气相色谱和高效液相色谱研究了表征膜材料－溶剂－添加剂－水作用力的混合自由焓，平衡分配常数，及其与膜性能，不同溶剂特性粘度，雾点值和溶解度参数的关系，提出了铸膜液中有机溶剂的作用机理，及不对称超滤膜形成的一些规律。     

南京河西地区软土场地地震动参数研究

根据南京河西地区所处的地震地质环境、地震活动环境及基岩地震动衰减规律 ,对所选取的某个典型工程软土场地 ,进行了地震危险性分析 ,给出了基岩地震动参数 ;对场地的地震动效应进行了研究 ,给出了 5 0a及10 0a超越概率水平为 6 3%、10 %和 3%的场地地震动参数。该成果对河西地区的工程抗震设计有一定的参考价值     

关于文博馆品牌建设的思考——以南通纺织职业技术学院文博馆为例

作为大学文化建设的重要窗口,南通纺织职业技术学院文博馆肩负着文化传承、发展与创新的重大责任。为充分彰显其文化教育功能和文化品牌效应,应进一步加强内涵与外延建设,以科研为动力,积极探索文博馆的运行机制。     

连续刚构箱梁剪力滞效应分析

以靖远黄河大桥这一五跨连续刚构箱梁桥为工程背景,运用当量截面法计算靖远桥的剪力滞系数。分析其简化计算,将结果与ANSYS分析结果进行比较。