单架飞机受干扰后飞机路径恢复多项式算法研究

飞机路径恢复是航班调整中保证航班能够运行的必要条件之一,而传统目标下的飞机路径优化问题是NP-hard的。本文针对单架飞机受到干扰后,基于最小最大目标的同机型飞机路径最优化问题,给出了一个新的多项式时间算法。首先基于航空公司调整航班的常用原则,提出把最大航班延误时间最小化作为问题的目标。然后根据问题的一些特点和目标形式,设计出解构造算法,得到飞机路径恢复问题的最优解,并分析出算法的复杂度为O(n²)。相对于一般的最小最大二分图匹配算法(复杂度为O(n³log(n))),该算法具有较小的时间复杂度。最后用实例验证了解构造算法的有效性。该研究结果将为航空公司减少航班延误提供理论和方法支持。     

Research of RFID anti collision algorithm based on

针对射频识别技术（R．FID）存在多个阅读器同时传输数据容易产生冲突的问题,提出了一种基于图染色理论的防止冲突的算法。该算法利用图的染色算法将可能存在冲突的阅读器染成不同的颜色,使得每种不相同的颜色不能同时获得相同的时隙,降低了多个阅读器同时传输数据产生冲突的可能性。分析表明：采用该算法明显地降低了阅读器之间的冲突率,同时得到最小的时隙数,提高了信道利用率,为R-FID防冲突算法提供了一种新的解决方案,同时为基于TDMA的广播调度模式也提供了一种新的时隙分配方式。     

广义笛卡尔积图的连通度

本文定义了图G_1、G_2的广义笛卡尔积图G=G_1∫G_2,并且证明了它们的连通度具有关系k(G)≥k(G_1)+k(G_2)。这一结果是对文[1]中关于G_1与G_2直积的结果的推广。此外,本文还讨论了G=G_1∫G_2的直径及Hamilton性。最后,利用G=G_1∫G_2的结果对循环图的连通度进行了讨论。     

完全图K7上欧拉链和欧拉闭链的计数

文[1]提出了 K_(2n 1)上有多少条欧拉链的计数问题,其中已知 K_3 上有一条欧拉链,K_5 上有22条欧拉链,对于 K_(2n 1)(n≥3)上有多少条欧拉链的计数问题没有解决.本文计算出 K_7 上的欧拉链的数目为541568条,在此基础上又计算出 K_7 上的欧拉闭链的数目为180544条,并估计出 K_(2n 1)(n≥4)上欧拉链的数目的一个上界.     

1,2,4-triazolium-cation-based energetic salts

3,4,5-Triamino-1,2,4-triazole (guanazine, 1) can be readily methylated with methyl iodide yielding methylguanazinium iodide (2). Salts containing the novel methylguanazinium cation with energetic anions were synthesised by metathesis reactions with silver azide (3), silver nitrate (4), silver perchlorate (5), sodium 5,5'-azotetrazolate (6), silver 5-nitrotetrazolate (7) and silver dinitramide (8), yielding a new family of heterocycle-based salts, which were fully characterised by analytical (mass spectrometry and elemental analysis) and spectroscopic methods (IR, Raman and NMR). In addition, the molecular structures of all compounds were confirmed by X-ray analysis, revealing extensive hydrogen-bonding in the solid state and densities between 1.399 (3) and 1.669 g cm(-3) (5). The hydrogen-bonded ring motifs are discussed in the formalism of graph-set analysis for hydrogen-bond patterns and compared to each other. Preliminary sensitivity testing of the crystalline compounds indicate surprisingly low sensitivities to both friction and impact, the highest friction and shock sensitivity being found for the perchlorate (5, 220 N) and the dinitramide (8, 20 J) salts, respectively. In addition, DSC analysis was used to assess the thermal stabilities of the compounds: 3-6 melt above 200 degrees C with concomitant decomposition, whereas 7 and 8 have clearly defined melting points at 162 and 129 degrees C, respectively, and with decomposition occurring about 30 degrees C above the melting point. Lastly all compounds have positive calculated heats of formation between 336 (4) and 4070 kJ kg(-1) (6) and calculated detonation velocities in the range between 8330 (7) and 8922 m s(-1) (6) making them of interest as new highly energetic materials with low sensitivity.     

Extracting the mechanisms and kinetic models of complex reactions from atomistic simulation data

Determining reaction mechanisms and kinetic models, which can be used for chemical reaction engineering and design, from atomistic simulation is highly challenging. In this study, we develop a novel methodology to solve this problem. Our approach has three components: (1) a procedure for precisely identifying chemical species and elementary reactions and statistically calculating the reaction rate constants; (2) a reduction method to simplify the complex reaction network into a skeletal network which can be used directly for kinetic modeling; and (3) a deterministic method for validating the derived full and skeletal kinetic models. The methodology is demonstrated by analyzing simulation data of hydrogen combustion. The full reaction network comprises 69 species and 256 reactions, which is reduced into a skeletal network of 9 species and 30 reactions. The kinetic models of both the full and skeletal networks represent the simulation data well. In addition, the essential elementary reactions and their rate constants agree favorably with those obtained experimentally. © 2019 Wiley Periodicals, Inc.     

Pattern of separatrices and intrinsic reaction coordinates for degenerate thermal rearrangements

A structurally stable model of the standard adiabatic gradient field of the potential energy surface for certain pericyclic reactions is derived.These reactions are not subjected to the principles of orbital isomerism or to the Woodward-Hoffmann rules.Use is made of a principle established by Ariel Fernández and Oktay Sinanolu which precludes direct meta-IRC connections between transition states.It is shown that Jahn-Teller isomers of the singlet biradicals involved in the process are not interconvertible since the biradical configuration is not a transition state but a critical point with Hessian matrix with two negative eigenvalues.The topological features of the PES obtained by combinatorial methods are in full agreement with earlier results obtained from MINDO calculations.     

A novel nomenclature of polycyclic aromatic hydrocarbons without using graph centre

In this paper, we develop a novel adjacency matrix, He-matrix, corresponding to the dualist graph. Without using the graph center concept, we advance a novel nomenclature of polycyclic aromatic hydrocarbons. Further, we derive some distinguishing theorems about PAH molecules and present some results of our automatic derivatization and automatic classification counting of fused PAH molecules.     

The de novo design of median molecules within a property range of interest

Summary In this paper an application is presented of the median molecule workflow to the de novo design of novel molecular entities with a property profile of interest. Median molecules are structures that are optimised to be similar to a set of existing molecules of interest as an approach for lead exploration and hopping. An overview of this workflow is provided together with an example of an instance using the similarity to camphor and menthol as objectives. The methodology of the experiments is defined and the workflow is applied to designing novel molecules for two physical property datasets: mean molecular polarisability and aqueous solubility. This paper concludes with a discussion of the characteristics of this method.