A new GROMOS force field for hexopyranose-based carbohydrates

A new parameter set (referred to as 45A4) is developed for the explicit-solvent simulation of hexopyranose-based carbohydrates. This set is compatible with the most recent version of the GROMOS force field for proteins, nucleic acids, and lipids, and the SPC water model. The parametrization procedure relies on: (1) reassigning the atomic partial charges based on a fit to the quantum-mechanical electrostatic potential around a trisaccharide; (2) refining the torsional potential parameters associated with the rotations of the hydroxymethyl, hydroxyl, and anomeric alkoxy groups by fitting to corresponding quantum-mechanical profiles for hexopyranosides; (3) adapting the torsional potential parameters determining the ring conformation so as to stabilize the (experimentally predominant) (4)C(1) chair conformation. The other (van der Waals and nontorsional covalent) parameters and the rules for third and excluded neighbors are taken directly from the most recent version of the GROMOS force field (except for one additional exclusion). The new set is general enough to define parameters for any (unbranched) hexopyranose-based mono-, di-, oligo- or polysaccharide. In the present article, this force field is validated for a limited set of monosaccharides (alpha- and beta-D-glucose, alpha- and beta-D-galactose) and disaccharides (trehalose, maltose, and cellobiose) in solution, by comparing the results of simulations to available experimental data. More extensive validation will be the scope of a forthcoming article. (c) 2005 Wiley Periodicals, Inc. J Comput Chem 26: 1400-1412, 2005.     

Randomly transitional phenomena in the system governed by Duffing's equation

This paper deals with turbulent or chaotic phenomena which occur in the system governed by Duffing's equation, a special type of two-dimensional periodic system. By using analog and digital computers, experiments are carried out with special reference to the change of attractors and of average power spectra of the random processes under the variation of the system parameters. On the basis of the experimental results, an outline of the random process is made clear. The results obtained in this paper will be applied to various physical problems and will also serve as material for the development of a proper mathematics of this phenomenon.     

汽车自动变速器示教板的设计

利用单片机控制发光二极管和光纤来模拟汽车自动变速器的油路、阀体及其故障现象，采用键盘和LED显示器进行人机交互，操作方便简单，软件成功地模拟自动变速器的核心技未——自动换档功能，使学生能够清晰地领会自动变速器的工作原理。     

可键控的高频信号发生器的设计

介绍了一种键控式的采用单片机对高频函数发生电路进行程序控制的高频信号发生器的设计方案。此方案能产生方波、正弦波和三角波等信号;采用数字频率合成器,使输出信号频稳度和晶体振荡器的相当;并用键盘设置波形和频率,由LED显示。输出信号的频率分成1 MHz~16 MHz和8 kHz~999 kHz两挡。     

浅析计算机网络安全

计算机网络具有联结形式多样性、终端分布不均匀性和网络的开放性、互连性等特征,致使网络易受攻击,所以网上信息的安全和保密是一个重要问题。无论在局域网或广域网中,都存在自然和人为等因素的脆弱性和潜在威胁。计算机网络的安全措施应是能全方位地针对各种不同的威胁和脆弱性,这样才能确保网络信息的保密性、完整性和可用性。文中介绍了计算机网络面临的威胁,以及计算机网络安全的策略和措施,包括物理安全、访问控制、数据加密和网络安全管理等方面。     

GBSS：基于分组的语义搜索研究

给出了一种基于分组的语义搜索方法-GBSS。在体系结构设计上,GBSS提出一种混和体系结构,原始数据的存储和检索采取DHT网络,元数据的存储和检索采取非结构化网络。在搜索算法上,GBSS基于当前P2P领域和复杂网络领域的基本研究结论,提出一种无描述的文件分组方法,在节点的分组之间按照搜索兴趣和共享文档关联建立朋友关系。搜索过程利用朋友关系实现搜索请求的转发,并且集成高效的缓存策略。模拟测试表明GBSS稳定高效,相对传统算法性能有数量级的提高。     

FTO客体3m闪光照相的Monte Carlo研究

 研究了客体模型FTO的闪光照相系统X光输运过程，给出了直穿照射量、散射照射量、直散比、直穿照射量能谱、散射照射量能谱、直穿X光通量能谱和散射X光通量能谱在记录平面的空间分布。结果表明：后锥是照射量散射成分的主要来源，后锥照射量占总散射量97%；后锥也是造成散射的空间分布不均匀的主要器件，这一不均匀性高达58%。照相系统的最小直散比非常小，表明锥造成的散射已经严重地淹没了直穿（轫致辐射）信号。计算中使用高空间分辨率记录法进行分点，合成图像对吸收系数的复原结果与国外报道的结果相符。     

Comparing the mechanical response of di‐, tri‐, and tetra‐functional resin epoxies with reactive molecular dynamics

The influence of monomer functionality on the mechanical properties of epoxies is studied using molecular dynamics (MD) with the Reax Force Field (ReaxFF). From deformation simulations, the Young's modulus, yield point, and Poisson's ratio are calculated and analyzed. Comparison between the network structures of distinct epoxies is further advanced by the monomeric degree index (MDI). Experimental validation demonstrates the MD results correctly predict the relationship in Young's moduli. Therefore, ReaxFF is confirmed to be a useful tool for studying the mechanical behavior of epoxies. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2018 , 56, 255–264     

Multiaxial mechanical behavior of aramid fibers and identification of skin/core structure from single fiber transverse compression testing

The transverse and longitudinal mechanical properties of aramid fibers like Kevlar? 29 (K29) fibers are strongly linked to their highly oriented structure. Mechanical characterization at the single fiber scale is challenging especially when the diameter is as small as 15 µm. Longitudinal tensile tests on single K29 fibers and single fiber transverse compression test (SFTCT) have been developed. Our approach consists of coupling morphological observations and mechanical experiments with SFTCT analysis by comparing analytical solutions and finite element modeling. New insights on the analysis of the transverse direction response are highlighted. Systematic loading/unloading compression tests enable to experimentally determine a transverse elastic limit. Taking account of the strong anisotropy of the fiber, the transverse mechanical response sheds light on a skin/core architecture. More importantly, results suggest that the skin of the fiber, typically representing a shell of one micrometer in thickness, has a transverse apparent modulus of 0.2 GPa. That is around more than fifteen times lower than the transverse modulus of 3.0 GPa in the core. By comparison, the measured longitudinal modulus is about 84 GPa. The stress distribution in the fiber is explored and the critical areas for damage initiation are discussed. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2016 , 54, 374–384     

Important unanswered questions—1970

This paper was given as the opening address at the 1970 Albany International Conference on Radiation Effects in Semiconductors, and it attempts to establish a general overview of the field by concentrating on recent research developments and important unanswered questions. The continuing importance of impurity-defect interactions, of microscopic defect identification, and of the necessity for more theoretical calculations are emphasized. The rapid development of the field of ion implantation and its close relationship with radiation effects studies are pointed out. It is predicted that research in compound semiconductors will increase rapidly with close beneficial interaction with ion implantation studies.