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  • In manufacturing industries, predicting the work of adhesion between complex solid and liquid surfaces has become essential. FE-CLIP offers a routine for evaluating the work of adhesion between solid and liquid surfaces by calling a subroutine from a molecular dynamics simulation code. When FE-CLIP is applied to the solid–liquid interface, liquid molecules are separated from the solid surface according to its shape using a set of spherical potentials. This is efficient when applied to the solid surfaces with complex structures such as polymer-grafted surfaces. An adaptive scheme for updating the parameters contained in the potential and automatic refinement of integration points are introduced to facilitate the application of FE-CLIP to various solid–liquid interfaces. We applied FE-CLIP to the separation of water from a polymer-grafted gold surface to demonstrate that the proposed method gives reliable results by suppressing the variation of the free energy gradient, which is important for accurate numerical integration.
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  • Photogrammetric data for Apollo 12 landing site: coordinates of camera stations, selected objects on the surface, map, *.rzi files with raw data for ImageModeler. It is based on Hasselblad photographs made by the crew during their EVAs. Positions of camera stations, artifacts (Lunar Module, Surveyor 3 space probe, ALSEP instruments ets) and landscape features were determined.
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  • UKIP Local Elections
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  • WT is a modified version of Tephra2 to reconstruct tephra fall from bending plume, which often occurs in windy condition.
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  • An isothermal implementation of Smoothed Dissipative Particle Dynamics (SDPD) for LAMMPS is presented. SDPD is useful for hydrodynamics simulations at mesoscale where the effect of thermal fluctuations are important, but a molecular dynamics simulation is prohibitively expensive. We have used this package to simulate diffusion of spherical colloids. The results (particularly the long-time behaviour of velocity autocorrelation function) are in agreement with theoretical models that take hydrodynamic interactions into account.
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  • FTIR: The chitosan derived from T. telescopium was characterized using a Fourier Transform Infra-Red Spectrophotometer (FTIR). The spectrum showed peak at 873.75 cm-1, which could be assigned C-N stretching. The absorption peak at 1454.33 cm-1is assigned to C-H bending of the side chain –CH2OH. 1654.92 cm-1is a characteristic of bending vibration of N-H while 3637.75 cm-1 is characteristic of free O-H groups. The band at 1103.28 cm−1 is attributed to the C O C stretching. The spectrum is relatively similar to that of commercial chitosan and all these absorption peaks are typical of chitosan molecule. SEM: The structure and morphology of the chitosan was studied by SEM analysis. The SEM micrograph shows that there is a difference in the surface morphology between the gastropod and the commercial chitosan. For T. telescopium chitosan the micrograph shows a smooth and homogenous surface with clustering of uneven particles. At high magnification, the particles were observed to be irregular in shape and dispersed as flakes. XRD: The XRD pattern of chitosan exhib¬ited broad diffraction peaks at 2θ = 18º and 35º which are typical finger prints of semi-crys¬talline chitosan. The gastropod chitosan was found to have few different peaks compared to commercial grade chitosan, which may be attributed to the presence of minerals in the prepared chitosan; but the major XRD peaks recorded are the characteristics of formation of chitosan compound.
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  • We present a parallel implementation of a direct solver for Poisson’s equation on extreme-scale supercomputers with accelerators. We introduce a chunked-pencil decomposition as the domain-decomposition strategy to distribute work among processing elements to achieve improved scalability at high counts of accelerators. Chunked-pencil decomposition enables overlapping MPI communication and data transfer between the central processing units (CPUs) and the graphics processing units (GPUs). It enables contiguous message transfer among the nodes and improves data locality by keeping neighboring elements in adjacent memory locations while permitting the use of shared memory for certain segments of the algorithm when possible. We study two different communication patterns within the chunked-pencil decomposition. The first pattern fully overlaps the communication with data transfer and aims to speedup the overall turnaround time. The second pattern concentrates on low memory usage and is more network friendly than the first pattern for computations at extreme scale. In our parallel implementation, we interleave OpenACC with MPI to support computations on the GPU or the CPU. The numerical solution and its formal second order of accuracy is verified using the method of manufactured solutions for various combinations of boundary conditions. Additionally, we used PittPack within an incompressible flow solver to further validate its accuracy and as well as demonstrate its versatility as a software package. We performed weak scaling analysis with up to 1.1 trillion Cartesian mesh points distributed over 16384 GPUs on a petascale leadership class supercomputer.
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  • MS profile
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  • This is a dataset consisting of the SBAS LOS land deformation and the differences between TanDEM-X and SRTM DEMs over a mining area located in Zonguldak district, Turkey. The land deformation was calculated based on the Copernicus Sentinel 1A/B SAR data collected between Jan 2018 and Nov 2019. The dataset allows for the study of the relationship between the deformations and differences between DEMs captured some 11 years apart. The data are in ESRI's shop format. The raster is in tiff format.
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  • We have refactored the Breit–Pauli R-Matrix integral package within the RMatrxI package to employ a B-Spline basis to allow for level-resolved time-dependent R-Matrix calculations involving a laser pulse. The B-Spline approach independently verifies the accuracy of the current integral package pstg1r.f, but requires greater flexibility at the R-Matrix boundary when describing the continuum wavefunctions. This adaptation can be integrated with either the subsequent serial or parallel Breit–Pauli suite of codes.
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