Molecular Dynamics Study of Zinc-Blende GaN,AIN and InN

Abstract

We present a result of the molecular dynamics calculations with used a three-body empirical Tersoff potential. The parameters of the Tersoff potential are determined for nitride compound semiconductors such as GaN, AlN and InN. The structural and thermodynamic properties of GaN, AlN and InN in zinc-blende structure are presented. We report the equilibrium lattice constants, the bulk moduli, the cubic clastic constants, thermal expansion coefficient and specific heat. Good agreement is obtained with recent experimental and theoretical results for all constants.     

Irreversibility and Interatomic Potentials in One-dimensional Lattice Models

Abstract

Since the computational work on the relaxation process toward the equilibrium state by Fermi, Pasta, and Ulam (FPU) [1], the stochastic behaviors in one dimensional lattice models have been studied by many physicists numerically and theoretically. The objective of those studies is to understand the origin of thermodynamical properties from the microscopic particle motions which are determined by the deterministic equations of motion. In the FPU work, since the given energy was too small and anharmonicity was too weak, thermodynamic irreversibility phenomena, which lead to the equipartition of energy among modes, were not observed. Many studies after this work confirmed the existence of the threshold for the chaotic motions [2] [3]. However, the relation of the chaotic motion in the system with many degrees of freedom to the thermodynamical properties is not well understood [4]. The steady lattice thermal conduction in one dimensional lattice poses an interesting problem in this; respect. A clear linear internal temperature gradient was not observed in the FPU model [5], while it was observed in the the ding-a-ling model by Casati et al. [6] and the diatomic Toda lattice (DTL) by Mokross and Büttner [7]. Recently, the system size dependence of the coefficient of thermal conductivity has been studied [8][9] and the Fourier's law of heat conduction is begining to be confirmed in the DTL.     

The Spherical Expansion of H2 Dimer Interaction Energy by Double Symmetry-Adapted Perturbation Theory

Abstract

The weak interaction energy of H₂ dimer is studied by double symmetry-adapted perturbation theory (SAPT) within second-order of intermolecular and intramonomer perturbation for molecular simulations. The assumed orientations of H₂ dimer are linear, parallel, T type and X type. Among four orientations T orientation is the most stable, while linear orientation is the most repulsive. The second-order dispersion energy E _disp ⁽²⁾ is the most attractive contribution in all orientations. The interaction energy has the anisotropy, so we expressed our total interaction energy by the spherical expansion to compare with the experimental value. The isotropic interaction energy is about 85% of the experimental value.     

Geographical patterns of genetic variation in rosemary (Rosmarinus officinalis) in the Mediterranean basin

Climate changes during the Quaternary had important effects on the evolution of European plant species. The distribution of genetic variability in rosemary, a strictly Mediterranean species of reputed Plio‐Quaternary origin for which the diversification centre is hypothesized to be located in the western part of the Mediterranean basin, was investigated across the species range by using plastid microsatellites [plastid simple sequence repeat (cpSSR)] markers. Seven out of the 17 primer pairs screened were polymorphic, with up to four alleles, yielding a total of 17 size variants combined into ten haplotypes. A permutation test to investigate for geographical structure showed no significant differences between R_ST and G_ST, indicating that the species lacks geographical structure. Low correlation between genetic and geographical distances was shown by the Mantel test. Bayesian analysis identified two coancestry groups of populations. The distribution of genetic diversity supports the hypothesized origin in the western Mediterranean basin, and with the demographic expansion test indicates three different routes of migration: a northern route expanding along the northern side of the Mediterranean and two southern routes, one from west to east through North Africa and reaching Cyrenaica, and a second to the south‐west of the Iberian Peninsula, from where it came back to the south–central areas. © 2013 The Linnean Society of London, Botanical Journal of the Linnean Society, 2013 , 171 , 700–712.     

First record of the Atlantic bumper Chloroscombrus chrysurus (Teleostei: Carangidae) in the Mediterranean Sea

In December 1997, one specimen of the Atlantic bumper, Chloroscombrus chrysurus was recorded for the first time in the Mediterranean Sea, off Almuñécar (Granada, Spain: 36° 43′ 26″ N; 3° 41′ 39″ W). This species probably entered the Mediterranean Sea via the Strait of Gibraltar.     

Dispersal,fragmentation, and isolation shape the phylogeography of the European lineages of Polyommatus (Agrodiaetus) ripartii (Lepidoptera: Lycaenidae)

Polyommatus ripartii is a biogeographically and taxonomically poorly understood species of butterfly with a scattered distribution in Europe. Recently, it has been shown that this species includes several European endemic and localized taxa (galloi, exuberans, agenjoi) that were previously considered species and even protected, a result that poses further questions about the processes that led to its current distribution. We analysed mitochondrial DNA and the morphology of P. ripartii specimens to study the phylogeography of European populations. Three genetically differentiated but apparently synmorphic lineages occur in Europe that could be considered evolutionarily significant units for conservation. Their strongly fragmented and counterintuitive distribution seems to be the result of multiple range expansions and contractions along Pleistocene climatic oscillations. Remarkably, based on the 79 specimens studied, these genetic lineages do not seem to extensively coexist in the distributional mosaic, a phenomenon most evident in the Iberian Peninsula. One of the important gaps in the European distribution of P. ripartii is reduced by the discovery of new Croatian populations, which also facilitate a better understanding of the biogeography of the species. © 2013 The Linnean Society of London, Biological Journal of the Linnean Society, 2013, 109 , 817‐829.     

Texture formation in DNA films with alkali metal chlorides

The formation of textures in DNA films with LiCl, NaCl, KCl, RbCl, and CsCl salts has been studied. The films are prepared by evaporation of water solution with highly polymerized calf thymus DNA and excess salt of specific type. For DNA solution with 10 mM concentration of NaCl, KCl, and RbCl the films with dendritic textures have been obtained, whereas in case of CsCl the textures in the films appear only at 30 mM concentration of excess salt in the initial solution. In the solution with LiCl, the textures in DNA films have not been observed within the whole range of concentration of excess salt under consideration. The analysis of parameters of DNA films with different salts has showed that evaporation of solution leads to crystallization of salt ions on DNA macromolecule and formation of DNA‐salt complexes. Electrostatic energy of the system of crystalline ordered ions and charges of DNA chains has been estimated to study the stability of DNA‐salt complexes. The results obtained for different salts have been showed that the presence of DNA macromolecule enhances crystallization as compared with solution without DNA. The property of excess salt to form the crystalline structures has been found to decrease in the following order: KCl > NaCl > RbCl > CsCl > LiCl. The results of estimation are in good agreement with the experimentally observed dependence of texture formation on excess salt type. © 2013 Wiley Periodicals, Inc. Biopolymers 99: 508–516, 2013.     

Exploring prehistory in the North American southwest with mitochondrial DNA diversity exhibited by Yumans and Athapaskans

A recent study of mitochondrial DNA variation in Native American populations from the American Southwest detected signatures of a population expansion of subhaplogroup B2a, dated to 2,105 years before present (99.5% confidence interval, 1,273–3,773 YBP), following the introduction and intensification of maize agriculture in the region. Only one Yuman group and no Athapaskan speakers were analyzed in previous studies. Here we report mtDNA haplogroup and hypervariable region (HVR I, and II) sequence data from 263 extant Yuman speakers, representing the major branches of the Yuman language family, in addition to the Western Apache (Athapaskan) to further investigate the demographic context and geographic extent of this expansion. Data presented indicate that the expansion of B2a is only slightly older [2,410 YBP (99.5% CI: 1,458–4,320 YBP)] than previously estimated and not significantly. Despite large confidence intervals there are implications for the origin and expansion of the Yuman language family. Cultural transformations due to the inundation and draining of Lake Cahuilla may explain in part the frequencies of this lineage among the Kumeyaay and other Yuman and Takic groups in Southern California. This may have been the result of group fissions and fusions followed by migration and interaction that included expanded trade networks and intermarriage among Yuman speakers. In addition, a series of in‐situ genetic bottlenecks is proposed to have occurred among the Western Apache leading to increasing homogeneity within haplogroup A, culminating in an admixture event with the Yavapai. Am J Phys Anthropol 150:618–631, 2013. © 2013 Wiley Periodicals, Inc.     

Late‐glacial recolonization and phylogeography of European red deer (Cervus elaphus L.)

The Pleistocene was an epoch of extreme climatic and environmental changes. How individual species responded to the repeated cycles of warm and cold stages is a major topic of debate. For the European fauna and flora, an expansion–contraction model has been suggested, whereby temperate species were restricted to southern refugia during glacial times and expanded northwards during interglacials, including the present interglacial (Holocene). Here, we test this model on the red deer (Cervus elaphus) a large and highly mobile herbivore, using both modern and ancient mitochondrial DNA from the entire European range of the species over the last c. 40 000 years. Our results indicate that this species was sensitive to the effects of climate change. Prior to the Last Glacial Maximum (LGM) haplogroups restricted today to South‐East Europe and Western Asia reached as far west as the UK. During the LGM, red deer was mainly restricted to southern refugia, in Iberia, the Balkans and possibly in Italy and South‐Western Asia. At the end of the LGM, red deer expanded from the Iberian refugium, to Central and Northern Europe, including the UK, Belgium, Scandinavia, Germany, Poland and Belarus. Ancient DNA data cannot rule out refugial survival of red deer in North‐West Europe through the LGM. Had such deer survived, though, they were replaced by deer migrating from Iberia at the end of the glacial. The Balkans served as a separate LGM refugium and were probably connected to Western Asia with genetic exchange between the two areas.     

Numerical Modelling of Electroosmotic Driven Flow in Nanoporous Media by Lattice Boltzmann Method

The lattice Boltzmann method was employed to simulate electroosmotic driven flow and Debye layer screening in conducting electrolyte around a porous structure with average size of 40 nm. The charge screening around the nanopores was investigated by solving the vector-superpositioned potential equilibrium distribution function and adding electro-kinetic force term to the evolution equation. In this intermediate case of moderate Debye length, the electrophoresis problem becomes complicated. The motion of the particles distorts the screening cloud, which becomes asymmetric, resulting in very complex interactions between the electrolyte, the screening cloud and the particle; but the Electroosmotic Flow (EOF) behaviour was still considered based on the Helmoholtz-Smoluchowski model with adaptation to fit nanoporous flow in the porous structure. In the present approach, the flow in the nanopores is directly modelled; the detailed flow information can be obtained by simplifying the repeated macrostructure. Due to the symmetry of the domain, the size of computational domain can be largely reduced by less repeated spherical nanoparticles. Each pore of the medium contains several lattice nodes on the simplified curved edges and potential gradients are produced by adjusting the zeta potential value. The velocity results for pressure-driven and EOF flows agree well with the analytical solutions and recent experimental results. In particular, the interface between solid particles and fluids, the influences of porosity, solid particle diameter, yield stress and electric parameters in EOF were investigated. The anti-adhesion effect of electroosmotic pumping effect was evaluated, and the pulsed DC was applied in order to enhance the performance of the electroosmotic pumping. The results demonstrate that the present lattice Boltzmann model is capable of modelling flow through nanoporous media at certain restrictions while some results deviate from the predictions based on the macroscopic theories.