LDA or GGA? A combined experimental inelastic neutron scattering and ab initio lattice dynamics study of alkali metal hydrides

In a previous work, we carried out inelastic neutron scattering (INS) spectroscopy experiments and preliminary first principles calculations on alkali metal hydrides. The complete series of alkali metal hydrides, LiH, NaH, KH, RbH and CsH was measured in the high-resolution TOSCA INS spectrometer at ISIS. Here, we present the results of ab initio electronic structure calculations of the properties of the alkali metal hydrides using both the local density approximation (LDA) and the generalized gradient approximation (GGA), using the Perdew–Burke–Ernzerhof (PBE) parameterization. Properties calculated were lattice parameters, bulk moduli, dielectric constants, effective charges, electronic densities and inelastic neutron scattering (INS) spectra. We took advantage of the currently available computer power to use full lattice dynamics theory to calculate thermodynamic properties for these materials. For the alkali metal hydrides (LiH, NaH, KH, RbH and CsH) using lattice dynamics, we found that the INS spectra calculated using LDA agreed better with the experimental data than the spectra calculated using GGA. Both zero-point effects and thermal contributions to free energies had an important effect on INS and several thermodynamic properties.

Small-world effects in lattice stochastic diffusion search

Stochastic Diffusion Search is an efficient probabilistic bestfit search technique, capable of transformation invariant pattern matching. Although inherently parallel in operation it is difficult to implement efficiently in hardware as it requires full inter-agent connectivity. This paper describes a lattice implementation, which, while qualitatively retaining the properties of the original algorithm, restricts connectivity, enabling simpler implementation on parallel hardware. Diffusion times are examined for different network topologies, ranging from ordered lattices, over small-world networks to random graphs.

Structural characterization of a new crystal form of the four-way Holliday junction formed by the DNA sequence d(CCGGTACCGG)2: sequence versus lattice?

DNA-strand exchange is a vital step in the recombination process, of which a key intermediate is the four-way DNA Holliday junction formed transiently in most living organisms. Here, the single-crystal structure at a resolution of 2.35 Å of such a DNA junction formed by d(CCGGTACCGG)2, which has crystallized in a more highly symmetrical packing mode to that previously observed for the same sequence, is presented. In this case, the structure is isomorphous to the mismatch sequence d(CCGGGACCGG)2, which reveals the roles of both lattice and DNA sequence in determining the junction geometry. The helices cross at the larger angle of 43.0° (the previously observed angle for this sequence was 41.4°) as a right-handed X. No metal cations were observed; the crystals were grown in the presence of only group I counter-cations.

Reduced space optimal interpolation of daily rain gauge precipitation in Switzerland

The coarse spacing of automatic rain gauges complicates near-real- time spatial analyses of precipitation. We test the possibility of improving such analyses by considering, in addition to the in situ measurements, the spatial covariance structure inferred from past observations with a denser network. To this end, a statistical reconstruction technique, reduced space optimal interpolation (RSOI), is applied over Switzerland, a region of complex topography. RSOI consists of two main parts. First, principal component analysis (PCA) is applied to obtain a reduced space representation of gridded high- resolution precipitation fields available for a multiyear calibration period in the past. Second, sparse real-time rain gauge observations are used to estimate the principal component scores and to reconstruct the precipitation field. In this way, climatological information at higher resolution than the near-real-time measurements is incorporated into the spatial analysis. PCA is found to efficiently reduce the dimensionality of the calibration fields, and RSOI is successful despite the difficulties associated with the statistical distribution of daily precipitation (skewness, dry days). Examples and a systematic evaluation show substantial added value over a simple interpolation technique that uses near-real-time observations only. The benefit is particularly strong for larger- scale precipitation and prominent topographic effects. Small-scale precipitation features are reconstructed at a skill comparable to that of the simple technique. Stratifying the reconstruction method by the types of weather type classifications yields little added skill. Apart from application in near real time, RSOI may also be valuable for enhancing instrumental precipitation analyses for the historic past when direct observations were sparse.

Oligomeric pseudorotaxanes adopting infinite-chain lattice superstructures

Above a critical chain length, where oligomers contain five or more recognition units, apparently infinite donor–acceptor polypseudorotaxanes are formed in the solid state. X-ray crystallographic analyses of three different examples have shown that although the oligomeric chains are undoubtedly discrete and monodisperse, they nevertheless appear to be infinite in the crystal.

Glimpsing regular lattice arrangements of primary rat hippocampal astrocytes on ultra-thin nodes of Parylene-C

In our seminal work, we reported how the biomaterial Parylene-C has the unique ability to coerce neurons and glial cells to migrate to and then grow in straight lines along serum coated rectangular parylene-C structures mounted on an oxidised silicon substrate. In this brief communication, we report how astrocyte cell bodies, from the dissociated postnatal rat hippocampus, can now to be successfully localised on an ultra-thin 13nm layer of parylene-C mounted on oxidised silicon (Figure 1). What is extremely interesting about this finding is that the astrocyte processes extended mainly in horizontal and vertical directions from the cell body thus creating a regular lattice network of individual cells. In addition, they comfortably extended a 50μm gap (equivalent to ~ 10 cell body diameters) to connect to adjacent astrocytes on neighbouring Parylene-C structures. This was found to occur repeatedly on circular geometries of 20μm diameter. In comparison to our previous work [1], we have decreased the thickness of the parylene-C structures by a factor of 10, to allow such technology to be able to be utilised for passive electrode design that requires extremely thin structures such as these. Thus, being able to culture astrocytes in regular lattice networks will pave the way for precise monitoring and stimulation of such ensembles via multi-electrode arrays, allowing a closer insight into their dynamic behaviour and their network properties.

Chaotic destruction of Anderson localization in a nonlinear lattice

We consider a scattering problem for a nonlinear disordered lattice layer governed by the discrete nonlinear Schrodinger equation. The linear state with exponentially small transparency, due to the Anderson localization, is followed for an increasing nonlinearity, until it is destroyed via a bifurcation. The critical nonlinearity is shown to decay with the lattice length as a power law. We demonstrate that in the chaotic regimes beyond the bifurcation the field is delocalized and this leads to a drastic increase of transparency. Copyright (C) EPLA, 2008

Combined use of satellite estimates and rain gauge observations to generate high-quality historical rainfall time series over Ethiopia

Climate data are used in a number of applications including climate risk management and adaptation to climate change. However, the availability of climate data, particularly throughout rural Africa, is very limited. Available weather stations are unevenly distributed and mainly located along main roads in cities and towns. This imposes severe limitations to the availability of climate information and services for the rural community where, arguably, these services are needed most. Weather station data also suffer from gaps in the time series. Satellite proxies, particularly satellite rainfall estimate, have been used as alternatives because of their availability even over remote parts of the world. However, satellite rainfall estimates also suffer from a number of critical shortcomings that include heterogeneous time series, short time period of observation, and poor accuracy particularly at higher temporal and spatial resolutions. An attempt is made here to alleviate these problems by combining station measurements with the complete spatial coverage of satellite rainfall estimates. Rain gauge observations are merged with a locally calibrated version of the TAMSAT satellite rainfall estimates to produce over 30-years (1983-todate) of rainfall estimates over Ethiopia at a spatial resolution of 10 km and a ten-daily time scale. This involves quality control of rain gauge data, generating locally calibrated version of the TAMSAT rainfall estimates, and combining these with rain gauge observations from national station network. The infrared-only satellite rainfall estimates produced using a relatively simple TAMSAT algorithm performed as good as or even better than other satellite rainfall products that use passive microwave inputs and more sophisticated algorithms. There is no substantial difference between the gridded-gauge and combined gauge-satellite products over the test area in Ethiopia having a dense station network; however, the combined product exhibits better quality over parts of the country where stations are sparsely distributed.

Temperature-dependent orientational ordering on a spherical surface modeled with a lattice spin model

We study the orientational ordering on the surface of a sphere using Monte Carlo and Brownian dynamics simulations of rods interacting with an anisotropic potential. We restrict the orientations to the local tangent plane of the spherical surface and fix the position of each rod to be at a discrete point on the spherical surface. On the surface of a sphere, orientational ordering cannot be perfectly nematic due to the inevitable presence of defects. We find that the ground state of four +1/2 point defects is stable across a broad range of temperatures. We investigate the transition from disordered to ordered phase by decreasing the temperature and find a very smooth transition. We use fluctuations of the local directors to estimate the Frank elastic constant on the surface of a sphere and compare it to the planar case. We observe subdiffusive behavior in the mean square displacement of the defect cores and estimate their diffusion constants.

Lattice Boltzmann method for simulating the viscous flow in large distensible blood vessels

A lattice Boltzmann method for simulating the viscous flow in large distensible blood vessels is presented by introducing a boundary condition for elastic and moving boundaries. The mass conservation for the boundary condition is tested in detail. The viscous flow in elastic vessels is simulated with a pressure-radius relationship similar to that of the Pulmonary blood vessels. The numerical results for steady flow agree with the analytical prediction to very high accuracy, and the simulation results for pulsatile flow are comparable with those of the aortic flows observed experimentally. The model is expected to find many applications for studying blood flows in large distensible arteries, especially in those suffering from atherosclerosis. stenosis. aneurysm, etc.