725 research outputs found
Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases
To enable large-scale reactive dynamic simulations of copper oxide/water and copper ion/water interactions we have extended the ReaxFF reactive force field framework to Cu/O/H interactions. To this end, we employed a multistage force field development strategy, where the initial training set (containing metal/metal oxide/metal hydroxide condensed phase data and [Cu(H_2O)_n]^(2+) cluster structures and energies) is augmented by single-point quantum mechanices (QM) energies from [Cu(H_2O)_n]^(2+) clusters abstracted from a ReaxFF molecular dynamics simulation. This provides a convenient strategy to both enrich the training set and to validate the final force field. To further validate the force field description we performed molecular dynamics simulations on Cu^(2+)/water systems. We found good agreement between our results and earlier experimental and QM-based molecular dynamics work for the average Cu/water coordination, JahnâTeller distortion, and inversion in [Cu(H_2O)_6]^(2+) clusters and first- and second-shell OâCuâO angular distributions, indicating that this force field gives a satisfactory description of the Cu-cation/water interactions. We believe that this force field provides a computationally convenient method for studying the solution and surface chemistry of metal cations and metal oxides and, as such, has applications for studying protein/metal cation complexes, pH-dependent crystal growth/dissolution, and surface catalysis
Alternativas de manejo expectante de la rotura prematura de membranas antes de la viabilidad en embarazos Ășnicos
La rotura prematura de membranas (RPM) antes de la viabilidad fetal constituye una complicaciĂłn obstĂ©trica de baja incidencia, pero que se asocia a una alta morbimortalidad materna y perinatal. No existen actualmente guĂas estandarizadas para el manejo expectante de esta patologĂa, y las prĂĄcticas reportadas en la literatura para el enfrentamiento de este escenario clĂnico son variables. AquĂ presentamos una revisiĂłn de la literatura de los Ășltimos 10 años y proponemos una pauta de manejo para la RPM antes de la viabilidad basada en la evidencia disponible
An in vivo genetic screen for genes involved in spliced leader trans-splicing indicates a crucial role for continuous de novo spliced leader RNP assembly
ACKNOWLEDGEMENTS Some strains were provided by the CGC, which is funded by NIH Office of Research Infrastructure Programs (P40 OD010440). We would also like to thank Prof. Shohei Mitani,at the National Bioresource Project for the Experimental Animal âNematode C. elegansâ, Japan, for FX3079. We are grateful to Prof. Tom Blumenthal (University of Colorado, Boulder) for suggestions and support of this work; and to Kathrine Wood for her contribution to the initial stages of part of this work. Author contributions. L.P., G.P., R.F., N.H., J.P. and B.M. performed experiments; B.M., J.P. and B.C. designed and lead the study; B.M. and J.P. drafted the manuscript. All authors reviewed the manuscript. FUNDING Biotechnology and Biological Sciences Research Council (BBSRC) [Project grant BB/J007137/1]; Medical Research Council (MRC) Confidence in Concept 2014 - University of Aberdeen Award(MC PC 14114v.2); University of Aberdeen Elphinstone Scholarship (to R.F.) and TET Fund support through Adekunle Ajasin University, Nigeria (to R.F.). Funding for open access charge: Biotechnology and Biological Sciences Research Council and Medical Research Council.Peer reviewedPublisher PD
Recommended from our members
A comparison of spotlight synthetic aperture radar image formation techniques
Spotlight synthetic aperture radar images can be formed from the complex phase history data using two main techniques: (1) polar-to-cartesian interpolation followed by two-dimensional inverse Fourier transform (2DFFT), and (2) convolution backprojection (CBP). CBP has been widely used to reconstruct medical images in computer aided tomography, and only recently has been applied to form synthetic aperture radar imagery. It is alleged that CBP yields higher quality images because (1) all the Fourier data are used and (2) the polar formatted data is used directly to form a 2D Cartesian image and therefore 2D interpolation is not required. This report compares the quality of images formed by CBP and several modified versions of the 2DFFT method. We show from an image quality point of view that CBP is equivalent to first windowing the phase history data and then interpolating to an exscribed rectangle. From a mathematical perspective, we should expect this conclusion since the same Fourier data are used to form the SAR image. We next address the issue of parallel implementation of each algorithm. We dispute previous claims that CBP is more readily parallelizable than the 2DFFT method. Our conclusions are supported by comparing execution times between massively parallel implementations of both algorithms, showing that both experience similar decreases in computation time, but that CBP takes significantly longer to form an image
Application of Higher-Order FEM Elements to the Analysis of Microstrip Structures
Microstrip structures, formed by metal traces printed on a dielectric substrate above a reference plane, are frequently the object of electromagnetic modeling. In this paper, hybrid FEM/MoM formulations employing conventional Whitney elements and newly developed linear-tangent/linear-normal (LT/LN) tangential vector finite elements (TVFEs) are applied to the analysis of microstrip structures with thin traces. This paper shows that the variation of the electric field below the trace is a significant issue to be addressed in microstrip structure modeling. Different mesh methods are investigated and the advantages of the LT/LN TVFEs are discussed
- âŠ