快凝Pd82Si18合金原子团簇的演化特性及遗传机制

采用分子动力学(MD)模拟计算,对Pd82Si18合金快凝过程中基本原子团簇的遗传特性、演化趋势和结构稳定性进行了研究.团簇类型指数法(CTIM)分析表明:非晶固体中Si原子为中心的(102/14418/1551)双帽阿基米德反棱柱(BSAP)团簇数目占据优势.快凝过程中,BSAP结构团簇具有最大的遗传分数,并且其他以Si原子为中心的Kasper团簇大多都会向BSAP结构团簇转变.通过对Si原子为中心的Kasper基本团簇电子性质第一性原理计算发现,体系中BSAP团簇的结合能最低,结构稳定性较高,与分子动力学计算结果一致.     

Bayesian Variable Selection on Model Spaces Constrained by Heredity Conditions

This article investigates Bayesian variable selection when there is a hierarchical dependence structure on the inclusion of predictors in the model. In particular, we study the type of dependence found in polynomial response surfaces of orders two and higher, whose model spaces are required to satisfy weak or strong heredity conditions. These conditions restrict the inclusion of higher-order terms depending upon the inclusion of lower-order parent terms. We develop classes of priors on the model space, investigate their theoretical and finite sample properties, and provide a Metropolis–Hastings algorithm for searching the space of models. The tools proposed allow fast and thorough exploration of model spaces that account for hierarchical polynomial structure in the predictors and provide control of the inclusion of false positives in high posterior probability models.     

类电磁机制算法研究与改进

针对原算法中初始种群不均匀、局部搜索随机性强及移动公式效率低等问题,提出了一种改进的类电磁机制算法。采用随机化均匀设计方法构造初始种群,将混沌搜索与试探性移动方法相结合进行局部搜索,运用改进后的公式计算粒子之间的合力,将遗传变异思想融入移动公式来更新粒子。实验结果表明,改进后的算法具有更好的收敛效果和更高的求解精度。     

血型分布的稳定性问题

在ABO血型系统中,各个民族、地区的血型分布情况极不同相同.但能长期稳定存在.本文通过建立血型遗传迭代数学模型对所给的数据进行处理,合理解释了各个民族血型分布能长期稳定原因.     

Heredity of clusters in the rapidly cooling processes of Al-doped Zr_(50)Cu_(50) melts and its correlation with the glass-forming ability

The heredity of clusters in rapidly cooled(Zr_(50)Cu_(50))_(100-x)Al_x melts and its correlation with glass-forming ability(GFA) are studied via molecular dynamics simulations. Pair distribution function and the largest standard cluster(LSC)are adopted to characterize the local atomic structures in the(Zr_(50)Cu_(50))_(100-x)Al_x systems. The [12/555] icosahedra and their medium-range order(IMRO) play an important role in forming(Zr_(50)Cu_(50))_(100-x)Al_x metallic glasses(MGs). The fraction of [12/555], the number of IMRO, and the maximum size of IMRO in MGs increase significantly with increasing x. A tracking study further reveals that the configuration heredity of icosahedral clusters starts from supercooled liquids.No direct correlation exists between the GFA and the onset temperature of continuous or stated heredity. Instead, a larger hereditary supercooled degree of icosahedra matches with better GFA of Al-doped Zr_(50)Cu_(50) alloys.     

On an extension of distance hereditary graphs

Given a simple and finite connected graph G, the distance d_G(u,v) is the length of the shortest induced {u,v}-path linking the vertices u and v in G. Bandelt and Mulder [H.J. Bandelt, H.M. Mulder, Distance hereditary graphs, J. Combin. Theory Ser. B 41 (1986) 182-208] have characterized the class of distance hereditary graphs where the distance is preserved in each connected induced subgraph. In this paper, we are interested in the class of k-distance hereditary graphs (k∈N) which consists in a parametric extension of the distance heredity notion. We allow the distance in each connected induced subgraph to increase by at most k. We provide a characterization of k-distance hereditary graphs in terms of forbidden configurations for each k≥2.     

k-有界sober空间的收缩与Smyth幂空间

主要讨论k-有界sober空间对遗传、收缩、函数空间和Smyth幂构造的封闭性,证明了k-有界sober空间是饱和遗传的,但不是闭遗传的;对收缩与Smyth幂构造均不具有封闭性.还证明了存在k-有界sober空间X使得函数空间[X→X]赋予点式收敛拓扑不是k-有界sober空间.     

快凝过程中液态Cu64Zr36合金二十面体团簇遗传与演化跟踪

采用分子动力学方法模拟研究了液态Cu₆₄Zr₃₆合金在冷速50 K/ns下 的快速凝固过程, 并通过双体分布函数、Honeycutt-Andersen (H-A) 键型指数和团簇类型指数对其微结构演变特性进行了分析. 液态与快凝玻璃合金的主要原子组态都是二十面体(12 0 12 0)及其变形结构 (12 8/1551 2/1541 2/1431), 其中比例最高的是Cu芯Cu₈Zr₅基本原子团, 其次是Cu₇Zr₆和Cu₉Zr₄团簇; 并且由这些二十面体基本原子团铰链形成的中程序, 其尺寸分布在液相和固相中分别呈现出13, 19, 25,···和13, 19, 23, 25, 29, 37,···的幻数特征. 团簇的演化与跟踪分析发现: 没有任何团簇能从液态直接遗传到固态合金, 遗传的起始温度出现在T_m–T_g过冷液相区. 二十面体团簇的遗传主要以完全和直接遗传为主, 并且一个明显的增加发生在T_g附近. 在玻璃化转变温度T_g以下, (12 0 12 0) 二十面体比 (12 8/1551 2/1541 2/1431) 变形二十面体具有更高的结构遗传能力, 但仅有少部分在遗传过程中能保持化学成分的恒定. 通过部分遗传, 某些二十面体中程序甚至也能从过冷液体中被遗传到玻璃合金. 关键词： 快速凝固 分子动力学 二十面体团簇 遗传     

Schrödinger's What is Life?—The 75th Anniversary of a Book that Inspired Biology

In his book What is Life?—The Physical Aspect of the Living Cell, Erwin Schrödinger gives a “naïve physicist's” answer to the question “how can the events in space and time which take place within the spatial boundary of a living organism be accounted for by physics and chemistry?” Although his book was met with criticism from some of his colleagues, it has had a large impact and has served as profound inspiration for pioneers of molecular biology as well as for later generations of both scientists and laymen.     

隐变量分析简介(四)

本文介绍如何把隐变量技术用于分析高血压的遗传及环境效应