Hamiltonian and long paths in bipartite graphs with connectivity

Let G be a graph, $\nu (G)$ the order of G, $\kappa (G)$ the connectivity of G and k a positive integer such that $k\le (\nu (G)?2)/2$. Then G is said to be k-extendable if it has a matching of size k and every matching of size k extends to a perfect matching of G. A Hamiltonian path of a graph G is a spanning path of G. A bipartite graph G with vertex sets $V_1$ and $V_2$ is defined to be Hamiltonian-laceable if such that $|V_1|=|V_2|$ and for every pair of vertices $p\in V_1$ and $q\in V_2$, there exists a Hamiltonian path in G with endpoints p and q, or $|V_1|=|V_2|+1$ and for every pair of vertices $p,q\in V_1,p\ne q$, there exists a Hamiltonian path in G with endpoints p and q. Let G be a bipartite graph with bipartition $(X,Y)$. Define $bn(G)$ to be a maximum integer such that $0\le bn(G)<min\{|X|,|Y|\}$ and (1) for each non-empty subset S of X, if $|S|\le |X|?bn(G)$, then $|N(S)|\ge |S|+bn(G)$, and if $|X|?bn(G)<|S|\le |X|$, then $N(S)=Y$; and (2) for each non-empty subset S of Y, if $|S|\le |Y|?bn(G)$, then $|N(S)|\ge |S|+bn(G)$, and if $|Y|?bn(G)<|S|\le |Y|$, then $N(S)=X$; and (3) $bn(G)=0$ if there is no non-negative integer satisfying (1) and (2).Let G be a bipartite graph with bipartition $(X,Y)$ such that $|X|=|Y|$ and $bn(G)>0$. In this paper, we show that if $\nu (G)\le 2\kappa (G)+4bn(G)?4$, then G is Hamiltonian-laceable; or if $\nu (G)>6bn(G)?2$, then for every pair of vertices $x\in X$ and $y\in Y$, there is an $(x,y)$-path P in G with $|V(P)|\ge 6bn(G)?2$. We show some of its corollaries in k-extendable, bipartite graphs and a conjecture in k-extendable graphs.     

Morris-Lecar系统中通道噪声诱导的自发性动作电位研究

在生物物理学中, 越来越多的现象是由于分段确定性的动力系统与连续时间马氏过程之间的耦合作用而产生的. 因为这种耦合性, 相关的数学模型更适合取为随机混合系统而不是扩散过程(基于It?随机微分方程). 本文从理论上和数值上研究了在弱噪声条件下无鞍点状态的随机混合Morris-Lecar系统中, 由通道噪声诱导的自发性放电现象. 一个动作电位的初始阶段可视为噪声诱导的逃逸事件, 其最优路径和拟势可由辅助Hamilton系统给出. 由于系统不存在鞍点, 因此可选择虚拟分界线(ghost separatrix)为阈值, 研究噪声诱导的自静息态的逃逸事件. 通过计算在阈值处的拟势, 便可发现其值有一个明显的最小值, 其作用类似于鞍点. 通过改进的Monte Carlo模拟方法, 计算了历程概率分布, 其结果对初始阶段和兴奋阶段的理论解均给出了验证. 此外, 基于前人将拟势等高线作为阈值的另一种选择, 我们对两种阈值取法的优劣性进行了比较. 最后, 本文研究了钠离子和钾离子通道噪声的不同组合对最优路径和拟势的影响. 结果表明: 钾离子通道噪声在自发性放电过程中起主导作用, 且两种噪声强度存在一个最优比例能使总的噪声强度达到最小.      

White and some colored marbles as alternative radiation shielding materials for applications

ABSTRACT

In this paper, the radiation shielding parameters such as linear attenuation coefficients (LAC, µ), mass attenuation coefficients (MAC, µ/ρ), effective atomic numbers (Z_eff), effective electron densities (N_eff), half value of layers (HVL), mean free paths (MFP) and buildup factors (exposure (EBF) and energy absorption (EABF)) were investigated for cream (M1), pink (M2), white (M3), maroon (M4) and green (M5) marbles. Attenuation coefficients were measured in the energy region 31.18–661.66 keV photon energies. The values of Z_eff and N_eff were then calculated using these coefficients with logarithmic interpolation method, and HVLs and MFPs were calculated using the values of LAC of marble samples at the same photon energies. The experimental results were compared with the theoretical values obtained from WinXCom program, and good agreements were observed between the experimental and theoretical results. HVLs and MFPs of all marble samples were compared with those of some concretes, glasses and commercial radiation shielding glasses (SCHOTT Co.). The studied marbles were better radiation shielding materials than standard shielding concretes due to lower HVL and MFP values lower than the ordinary concrete. Finally, EBFs and EABFs of the marbles were calculated in the energy region 0.015–1?MeV up to penetration depths of 40 mfps by Geometric Progression method (G-P), and the results were discussed in terms of photon energies and chemical compositions of the marbles.     

Monochromatic k-edge-connection colorings of graphs

A path in an edge-colored graph $G$ is called monochromatic if any two edges on the path have the same color. For $k\ge 2$, an edge-colored graph $G$ is said to be monochromatic $k$-edge-connected if every two distinct vertices of $G$ are connected by at least $k$ edge-disjoint monochromatic paths, and $G$ is said to be uniformly monochromatic $k$-edge-connected if every two distinct vertices are connected by at least $k$ edge-disjoint monochromatic paths such that all edges of these $k$ paths are colored with a same color. We use $m{c}_k\left(G\right)$ and $um{c}_k\left(G\right)$ to denote the maximum number of colors that ensures $G$ to be monochromatic $k$-edge-connected and, respectively, $G$ to be uniformly monochromatic $k$-edge-connected. In this paper, we first conjecture that for any $k$-edge-connected graph $G$, $m{c}_k\left(G\right)=e\left(G\right)-e\left(H\right)+\lfloor \frac{k}{2}\rfloor$, where $H$ is a minimum $k$-edge-connected spanning subgraph of $G$. We verify the conjecture for $k=2$. We also prove the conjecture for $G=K_{k+1}$ and $G=K_{k,n}$ with $n\ge k\ge 3$. When $G$ is a minimal $k$-edge-connected graph, we give an upper bound of $m{c}_k\left(G\right)$, i.e., $m{c}_k\left(G\right)\le k-1$. For the uniformly monochromatic $k$-edge-connectivity, we prove that for all $k$, $um{c}_k\left(G\right)=e\left(G\right)-e\left(H\right)+1$, where $H$ is a minimum $k$-edge-connected spanning subgraph of $G$.     

Calculus of variations as a basic tool for modelling of reaction paths and localisation of stationary points on potential energy surfaces

ABSTRACT

The theory of calculus of variations is a mathematical tool which is widely used in different scientific areas in particular in physics and chemistry. This theory is strongly related with optimisation. In fact the former seeks to optimise an integral related with some physical magnitude over some space to an extremum by varying a function of the coordinates. On the other hand, reaction paths and potential energy surfaces, in particular their stationary points, are the basis of many chemical theories, in particular reactions rate theories. We present a review where it is gathered together the variational nature of many types of reaction paths: steepest descent, Newton trajectories, artificial force induced reaction (AFIR) paths, gradient extremals, and gentlest ascent dynamics (GAD) curves. The variational basis permits to select the best optimisation technique in order to locate important theoretical objects on a potential energy surface.     

Local inverse inelastic mean free path at interface

We calculated a local inverse inelastic mean free path (local-IIMFP) for electrons crossing a medium–medium interface, considering various incident electron energies, crossing angles and combinations of materials. We used an extension of a classical dielectric model developed by Li and co-workers for an electron crossing a surface (interface vacuum-medium). Moreover, the integration over the distance of the local-IIMFP allows to obtain the interface excitation parameter (or IEP) characterizing the change in excitation probability for an electron crossing an interface once caused by the presence of the interface in comparison with an electron for which only volume excitations are considered. We perform these calculations for angles between 0° and 80°, for electron energies between 500 and 2500 eV and for various pairs of materials, as Al/In for its academic interest or Au/Si and SiO₂/Si for their technological importance. Small but not negligible variations of the local-IIMFP and the IEP were observed for metal–metal or metal–semiconductor interfaces, while quite significant variations are obtained when one of the materials is a insulator.     

Symmetry calculation for molecules and transition states

The symmetry of molecules and transition states of elementary reactions is an essential property with important implications for computational chemistry. The automated identification of symmetry by computers is a very useful tool for many applications, but often relies on the availability of three‐dimensional coordinates of the atoms in the molecule and hence becomes less useful when these coordinates are a priori unavailable. This article presents a new algorithm that identifies symmetry of molecules and transition states based on an augmented graph representation of the corresponding structures, in which both topology and the presence of stereocenters are accounted for. The automorphism group order of the graph associated with the molecule or transition state is used as a starting point. A novel concept of label‐stereoisomers, that is, stereoisomers that arise after labeling homomorph substituents in the original molecule so that they become distinguishable, is introduced and used to obtain the symmetry number. The algorithm is characterized by its generic nature and avoids the use of heuristic rules that would limit the applicability. The calculated symmetry numbers are in agreement with expected values for a large and diverse set of structures, ranging from asymmetric, small molecules such as fluorochlorobromomethane to highly symmetric structures found in drug discovery assays. The new algorithm opens up new possibilities for the fast screening of the degree of symmetry of large sets of molecules. © 2014 Wiley Periodicals, Inc.