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Large Separations (large + separation)
Selected AbstractsVan der Waals density functional theory with applicationsINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 5 2005D. C. Langreth Abstract The details of a density functional that includes van der Waals (vdW) interactions are presented. In particular we give some key steps of the transition from a form for fully planar systems to a procedure for realistic layered compounds that have planar symmetry only on large-distance scales, and which have strong covalent bonds within the layers. It is shown that the random-phase approximation of that original functional can be replaced by an approximation that is exact at large separation between vdW interacting fragments and seamless as the fragments merge. An approximation to the latter which renders the functional easily applicable and which preserves useful accuracy in both limits and in between is given. We report additional data from applications to forms of graphite, boron nitride, and molybdenum sulfide not reported in our previous communication. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 [source] Amorphous Calcium Carbonate is Stabilized in ConfinementADVANCED FUNCTIONAL MATERIALS, Issue 13 2010Christopher J. Stephens Abstract Biominerals typically form within localized volumes, affording organisms great control over the mineralization process. The influence of such confinement on crystallization is studied here by precipitating CaCO3 within the confines of an annular wedge, formed around the contact point of two crossed half-cylinders. The cylinders are functionalized with self-assembled monolayers of mercaptohexadecanoic acid on gold. This configuration enables a systematic study of the effects of confinement since the surface separation increases continuously from zero at the contact point to macroscopic (mm) separations. While oriented rhombohedral calcite crystals form at large (>10,µm) separations, particles with irregular morphologies and partial crystallinity are observed as the surface separation approaches the dimensions of the unconfined crystals (5,10,µm). Further increase in the confinement has a significant effect on the crystallization process with flattened amorphous CaCO3 (ACC) particles being formed at micrometer separations. These ACC particles show remarkable stability when maintained within the wedge but rapidly crystallize on separation of the cylinders. A comparison of bulk and surface free-energy terms shows that ACC cannot be thermodynamically stable at these large separations, and the stability is attributed to kinetic factors. This study therefore shows that the environment in which minerals form can have a significant effect on their stability and demonstrates that ACC can be stabilized with respect to the crystalline polymorphs of CaCO3 by confinement alone. That ACC was stabilized at such large (micrometer) separations is striking, and demonstrates the versatility of this strategy, and its potential value in biological systems. [source] Inviscid, laminar and turbulent opposed flowsINTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN FLUIDS, Issue 11 2004Ersel Korusoy Abstract This paper attempts to reproduce numerically previous experimental findings with opposed flows and extends their range to quantify the effects of upstream pipes and nozzles with inviscid, laminar and turbulent flows. The choice of conservation equations, boundary conditions, algorithms for their solution, the degree of grid dependence, numerical diffusion and the validity of numerical approximations are justified with supporting calculations where necessary. The results of all calculations on the stagnation plane show maximum strain rates close to the annular exit from the nozzles and pipes for lower separations and it can be expected that corresponding reacting flows will tend to extinguish in this region with the extinction moving towards the axis. With laminar flows, the maximum strain rate increased with Reynolds number and the maximum values were generally greater than with inviscid flows and smaller than with turbulent flows. With large separations, the strain rates varied less and this explains some results with reacting flows where the extinction appeared to begin on the axis. The turbulent-flow calculations allowed comparison of three common variants of a two-equation first-moment closure. They provided reasonable and useful indications of strain rates but none correctly represented the rms of velocity fluctuations on the axis and close to the stagnation plane. As expected, those designed to deal with this problem produced results in better agreement with experiment but were still imperfect. Copyright © 2004 John Wiley & Sons, Ltd. [source] Length-dependence of electron transfer coupling matrix in polyene wires: Ab initio molecular orbital theory study,INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 6 2009Govind Mallick Abstract The electron transfer (ET) properties of ,-electron conjugated quasi-one-dimensional molecular wires, consisting of polyene, [>CC<]n (n = 1,11), including ,-carotene, is investigated using ab initio molecular orbital theory within Koopmans theorem (KT) approach. The ET coupling matrix element, VDA, for 1,3- trans -butadiene molecule calculated with the KT approach shows excellent agreement with the corresponding results obtained with two-state model. The calculated values of VDA for the polyene oligomers exhibit exponential decrease in magnitude with increasing length of the wire. However, the decay curve exhibits three different regimes. The magnitude of the decay constant, ,, decreases with the increase in length of the wire. A highly delocalized ,-electron cloud in the polyene chain appears to facilitate retention of the electronic coupling at large separations between the donor and acceptor centers. Published 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009 [source] Origins and Applications of London Dispersion Forces and Hamaker Constants in CeramicsJOURNAL OF THE AMERICAN CERAMIC SOCIETY, Issue 9 2000Roger H. French The London dispersion forces, along with the Debye and Keesom forces, constitute the long-range van der Waals forces. London's and Hamaker's work on the point-to-point dispersion interaction and Lifshitz's development of the continuum theory of dispersion are the foundations of our understanding of dispersion forces. Dispersion forces are present for all materials and are intrinsically related to the optical properties and the underlying interband electronic structures of materials. The force law scaling constant of the dispersion force, known as the Hamaker constant, can be determined from spectral or parametric optical properties of materials, combined with knowledge of the configuration of the materials. With recent access to new experimental and ab initio tools for determination of optical properties of materials, dispersion force research has new opportunities for detailed studies. Opportunities include development of improved index approximations and parametric representations of the optical properties for estimation of Hamaker constants. Expanded databases of London dispersion spectra of materials will permit accurate estimation of both nonretarded and retarded dispersion forces in complex configurations. Development of solutions for generalized multilayer configurations of materials are needed for the treatment of more-complex problems, such as graded interfaces. Dispersion forces can play a critical role in materials applications. Typically, they are a component with other forces in a force balance, and it is this balance that dictates the resulting behavior. The ubiquitous nature of the London dispersion forces makes them a factor in a wide spectrum of problems; they have been in evidence since the pioneering work of Young and Laplace on wetting, contact angles, and surface energies. Additional applications include the interparticle forces that can be measured by direct techniques, such as atomic force microscopy. London dispersion forces are important in both adhesion and in sintering, where the detailed shape at the crack tip and at the sintering neck can be controlled by the dispersion forces. Dispersion forces have an important role in the properties of numerous ceramics that contain intergranular films, and here the opportunity exists for the development of an integrated understanding of intergranular films that encompasses dispersion forces, segregation, multilayer adsorption, and structure. The intrinsic length scale at which there is a transition from the continuum perspective (dispersion forces) to the atomistic perspective (encompassing interatomic bonds) is critical in many materials problems, and the relationship of dispersion forces and intergranular films may represent an important opportunity to probe this topic. The London dispersion force is retarded at large separations, where the transit time of the electromagnetic interaction must be considered explicitly. Novel phenomena, such as equilibrium surficial films and bimodal wetting/dewetting, can result in materials systems when the characteristic wavelengths of the interatomic bonds and the physical interlayer thicknesses lead to a change in the sign of the dispersion force. Use of these novel phenomena in future materials applications provides interesting opportunities in materials design. [source] Effects of galaxy-halo alignment and adiabatic contraction on gravitational lens statisticsMONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, Issue 2 2008Quinn E. Minor ABSTRACT We study the strong gravitational lens statistics of triaxial cold dark matter haloes occupied by central early-type galaxies. We calculate the image separation distribution for double, cusp and quad configurations. The ratios of image multiplicities at large separations are consistent with the triaxial NFW model, and at small separations are consistent with the singular isothermal ellipsoid model. At all the separations, the total lensing probability is enhanced by adiabatic contraction. If no adiabatic contraction is assumed, naked cusp configurations become dominant at ,2.5 arcsec, which is inconsistent with the data. We also show that at small-to-moderate separations (,5 arcsec) the image multiplicities depend sensitively on the alignment of the shapes of the luminous and dark matter projected density profiles. In contrast to other properties that affect these ratios, the degree of alignment does not have a significant effect on the total lensing probability. These correlations may therefore be constrained by comparing the theoretical image separation distribution to a sufficiently large lens sample from future wide and deep sky surveys such as Pan-Stars, LSST and JDEM. Understanding the correlations in the shapes of galaxies and their dark matter halo is important for future weak lensing surveys. [source] Meteoroid structure from radar head echoesMONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, Issue 3 2007M. D. Campbell-Brown ABSTRACT The Advanced Research Project Agency (ARPA) Long Range Tracking and Instrumentation Radar has recorded thousands of head echoes from small meteoroids, which include detailed trajectory information as well as ionization measurements. In total, 25 complete ionization curves have been matched using a detailed model of meteoroid ablation, though the solutions are not necessarily unique. While measurements of the spread along the trajectory of the echoes indicate that most meteors in this size range do not have large separations among fragments, the ionization curves are consistent with fragmenting bodies in the most cases. Very precise radar measurements of meteors can be a valuable source of data on the chemical and physical properties of small meteoroids. [source] The sources of intergalactic metalsMONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, Issue 2 2006E. Scannapieco ABSTRACT We study the clustering properties of metals in the intergalactic medium (IGM) as traced by 619 C iv and 81 Si iv absorption components with N, 1012 cm,2 and 316 Mg ii and 82 Fe ii absorption components with N, 1011.5 cm,2 in 19 high signal-to-noise ratio (60,100 pixel,1), high-resolution (R= 45 000) quasar spectra. C iv and Si iv trace each other closely and their line-of-sight correlation functions ,(v) exhibit a steep decline at large separations and a flatter profile below ,150 km s,1, with a large overall bias. These features do not depend on absorber column densities, although there are hints that the overall amplitude of ,C iv (v) increases with time over the redshift range detected (1.5,3). Carrying out a detailed smoothed particle hydrodynamic simulation (2 × 3203, 57 Mpc3 comoving), we show that the C iv correlation function cannot be reproduced by models in which the IGM metallicity is constant or a local function of overdensity (Z,,2/3). However, the properties of ,C iv(v) are generally consistent with a model in which metals are confined within bubbles with a typical radius Rs about sources of mass ,Ms. We derive best-fitting values of Rs, 2 comoving Mpc and Ms, 1012 M, at z= 3. Our lower-redshift (0.5,2) measurements of the Mg ii and Fe ii correlation functions also uncover a steep decline at large separations and a flatter profile at small separations, but the clustering is even higher than in the z= 1.5,3 measurements, and the turnover is shifted to somewhat smaller distances, ,75 km s,1. Again, these features do not change with column density, but there are hints that the amplitudes of ,Mg ii(v) and ,Fe ii(v) increase with time. We describe an analytic ,bubble' model for these species, which come from regions that are too compact to be accurately simulated numerically, deriving best-fitting values of Rs, 2.4 Mpc and Ms, 1012 M,. Equally good analytic fits to all four species are found in a similarly biased high-redshift enrichment model in which metals are placed within 2.4 comoving Mpc of Ms, 3 × 109 sources at z= 7.5. [source] On the properties of young multiple starsMONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, Issue 2 2004E. J. Delgado-Donate ABSTRACT We present numerical results on the properties of young binary and multiple stellar systems. Our analysis is based on a series of smoothed particle hydrodynamics (SPH) +N -body simulations of the fragmentation of small molecular clouds, which fully resolve the opacity limit for fragmentation. These simulations demonstrate that multiple star formation is a major channel for star formation in turbulent flows. We have produced a statistically significant number of stable multiple systems, with component separations in the range ,1,103 au. At the end of the hydrodynamic stage (0.5 Myr), we find that ,60 per cent of stars and brown dwarfs are members of multiples systems, with about a third of these being low-mass, weakly bound outliers in wide eccentric orbits. Our results imply that in the stellar regime most stars are in multiples (,80 per cent) and that this fraction is an increasing function of primary mass. After N -body integration to 10.5 Myr, the percentage of bound objects has dropped to about 40 per cent, this decrease arising mostly from very low-mass stars and brown dwarfs that have been released into the field. Brown dwarfs are never found to be very close companions to stars (the brown dwarf desert at very small separations), but one case exists of a brown dwarf companion at intermediate separations (10 au). Our simulations can accommodate the existence of brown dwarf companions at large separations, but only if the primaries of these systems are themselves multiples. We have compared the outcome of our simulations with the properties of real stellar systems as deduced from the infrared colour,magnitude diagram of the Praesepe cluster and from spectroscopic and high-resolution imaging surveys of young clusters and the field. We find that the spread of the observed main sequence of Praesepe in the 0.4,1 M, range appears to require that stars are indeed commonly assembled into high-order multiple systems. Similarly, observational results from Taurus and , Ophiuchus, or moving groups such as TW Hydrae and MBM 12, suggest that companion frequencies in young systems can indeed be as high as we predict. The comparison with observational data also illustrates two problems with the simulation results. First, low mass ratio (q < 0.2) binaries are not produced by our models, in conflict with both the Praesepe colour,magnitude diagram and independent evidence from field binary surveys. Secondly, very low-mass stars and brown dwarf binaries appear to be considerably underproduced by our simulations. [source] | ||||||||||