基于Delaunay三角剖分的地表平均温度模拟

利用Delaunay三角网对目标区域进行剖分,在对地表温度进行高度插值后,运用二重积分的思想建立了基于Delaunayr三角剖分的地表平均温度测量模型.同时以南极地表平均温度的测量为例,将67个自动气象地表台站、46个气象地表台站以及56个高空气象观测站的加权平均温度与地表平均温度的数据进行分析,得到南极2015全年地表平均温度均在-8℃以下,最低温约为-20℃,符合南极大陆地表温度的实际情况.     

卫星运动预测及规避的建模与求解

近年来,随着各国侦查卫星系统的不断完善,有效根据观测数据预测卫星的轨迹,同时建立适当的规避防范措施变得尤为重要·通过研究地面监测站监测的卫星数据及地理信息,提出了一种基于三维坐标系变换的卫星轨迹求解模型,具体建立模型的方法为:建立4种不同的坐标系,通过卫星坐标在4种坐标系中的变换,将地面检测站检测到的卫星数据进行处理,拟合出卫星的六个运动参数,得出卫星运动轨迹方程,并较为精准的预测卫星被观测站观测到的情况,以及任意时刻星下点的经纬度坐标.针对卫星的运动情况,为满足我方军事目标的运动需求,根据新疆地图建立军队行军路线的有向图,然后,在考虑卫星规避的情况下对每条路线进行模拟分析,最终,通过每条路线模拟分析的结果进行比对,得出最优的行军路线.     

不同类型专利对经济增长影响的实证研究

文章考察三种不同类型专利对经济增长的影响,结合广东省1985-2014年最新数据,通过Matlab、Excel软件对数据进行图像模拟,并根据函数理论、计量经济学理论,创造性地构建一种多元非线性计量模型。进一步地,运用所得模型进行实证分析,结果显示发明专利在经济增长中产生的影响远大于实用新型专利和外观设计专利,论证了原创性创新在现阶段广东省经济转型升级中的核心作用。     

Monte Carlo simulation of salt effect on water structure through 3D mechanistic potentials

Highly concentrated electrolyte solutions were studied through a Monte Carlo-based simulator, developed to consider the water molecules not a homogeneous dielectric as usual, but as dipoles that can move and rotate within a 3D lattice. This approach allowed fast calculations of detailed interactions between the particles, which were described from mechanistic potentials including dipole–dipole, ion–dipole, ion–ion, and hydrogen bonding (HB) interactions. A good agreement was found between experimental data and simulated results. The study also provides new insights about the balance of the different interactions in systems with or without electrolytes, and the effects of the electrolytes addition on the original water structure. The proposed model was also compared with previous explicit models.     

Efficient copper-catalyzed Sonogashira coupling reactions and simulation studies

A practical copper-catalyzed I-substitutions of alkyl-2-iodobenzoates with alkynes have been developed using Cu powder as a catalyst under solvent, cocatalyst, and base-free conditions. This reaction system is new, facile, efficient, and economical that gives Sonogashira coupling products in excellent yields (up to 97%). The coupled products (A–J) were characterized by CHNS, ¹H NMR, and ¹³C NMR and are found soluble in ethyl acetate and dichloromethane. In addition, simulation studies of A–J were performed with aspulvinone dimethylallyltransferase enzyme and observe good binding affinity. The reported compounds may act as anti-cizmatics, anti-fobic in future and also have the inhibition of aspulvinone dimethylallyltransferase properties to control Alzheimer’s, Schizophrenia, etc. diseases.     

Temperature‐shuffled parallel cascade selection molecular dynamics accelerates the structural transitions of proteins

Parallel cascade selection molecular dynamics (PaCS‐MD) is an enhanced conformational sampling method for searching structural transition pathways from a given reactant to a product. Recently, a temperature‐aided PaCS‐MD (Vinod et al., Eur. Biophys. J. 2016, 45, 463) has been proposed as its extension, in which the temperatures were introduced as additional parameters in conformational resampling, whereas the temperature is fixed in the original PaCS‐MD. In the present study, temperature‐shuffled PaCS‐MD is proposed as a further extension of temperature‐aided PaCS‐MD in which the temperatures are shuffled among different replicas at the beginning of each cycle of conformational resampling. To evaluate their conformational sampling efficiencies, the original, temperature‐aided, and temperature‐shuffled PaCS‐MD were applied to a protein‐folding process of Trp‐cage, and their minimum computational costs to identify the native state were addressed. Through the evaluation, it was confirmed that temperature‐shuffled PaCS‐MD remarkably accelerated the protein‐folding process of Trp‐cage compared with the other methods. © 2017 Wiley Periodicals, Inc.     

A new type of microemulsion containing task-special ionic liquid [NH2ebim][BF4]

The formation of microemulsions in the presence of cyclohexane, Triton X-100, n-butanol, water, and task-special ionic liquid (TSIL) (1-2-aminoethyl-3-butylimidazolium tetrafluoroborate) was studied at 25°C. The phase behavior of this ternary system was investigated. Three subregions (namely, water-in-oil phase, bicontinuous phase, and oil-in-water phase) were identified in the single-phase region by dynamic light scattering (DLS) technique and electrical conductivity measurement. Microstructures of microemulsions with different water contents have been predicted by using dissipative particle dynamics (DPD) simulation. It was found that the DPD simulations successfully reproduce the experimental results in the article. The location of TSIL in the microemulsions was predicted by DPD simulation further. The result indicates that TSIL is more easy to locate in the surfactant and cosurfactant layer and has amphiphilicity, which provides us new insights into the potential applications of TSIL-based microemulsions in separation and new nano-scale material preparation because of the interaction of TSIL with some special components at the interface of oil and water.     

基于个体仿真的机场安检系统优化研究

建立了安检流程的网络流模型,模型中包含了不稳定的乘客到达情形、嫌疑乘客以及反馈机制。分析了安检过程中的瓶颈所在,并给出了相应的优化方案,包括整个安检过程的通行规则,A区和B区内部预检节点与普通节点的适当比例等。仿真结果显示,为了充分利用安检资源并兼顾预检乘客的利益,通行规则应采用连通方案。依照统计数据中计算出的各种参数,在A区预检节点和普通节点比例设置为2∶2,B区预检节点和普通节点比例设置为3∶5的情况下,旅客平均等待时间最短,等待时间的标准差也最小,同时高峰期的通行量也相对较优。进一步分析了不同的文化背景及机场情况。对于美国人和瑞士人,通过改变预检乘客的选择概率来满足他们不同的行为偏好。仿真结果说明,预检乘客选择哪类节点进行安检对平均等待时间、等待时间的标准差和高峰期通行量的影响不大。分析了插队情形,插队对平均等待时间和高峰期通行量几乎没有影响,但当插队比例非常大时,旅客等待时间标准差会增加,影响乘客到达的准确性。最后,针对具体情况提出了一些合理的建议,并给出了进一步的研究计划。