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  • RPI SCOREC - Technical Reports
    those of highly crystalline multi walled carbon nanotubes MWCNTs and graphite Joule heating experiments on the same CSCNTs showed that the edges of individual cups merge to form loops induced by the heating process The resistance of these looped CSCNTs was close to that of highly deformed CSCNTs and crystalline MWCNTs thus suggesting that a similar conduction mechanism took place in both cases Using a combination of molecular dynamics and

    Original URL path: http://www.scorec.rpi.edu/reports/view_report.php?id=653 (2015-07-15)
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  • RPI SCOREC - Technical Reports
    iterative algorithms developed in the 80s However this procedure becomes computationally challenging when dealing with very large systems A set of algorithms known as knitting and sewing based on the recursive application of Dyson s equation were recently proposed where the Green s function elements are obtained in a selective way and without the need of explicit matrix inversion by including one matrix element at a time Here we propose

    Original URL path: http://www.scorec.rpi.edu/reports/view_report.php?id=654 (2015-07-15)
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  • RPI SCOREC - Technical Reports
    a relatively large band gap for graphene by hydrogenation Specifically the large band gap can be obtained when the number of nonmagnetic sp 2 substructures on graphene basal plane is maximized The principle indicates unequivocally what additive patterning should be used to attain the largest band gap for a given addition coverage According to this principle the graphene band gap can be continuously tuned from 0 to 5 2 eV

    Original URL path: http://www.scorec.rpi.edu/reports/view_report.php?id=655 (2015-07-15)
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  • RPI SCOREC - Technical Reports
    and its evolution into planar polymeric structures A combined study using scanning tunneling microscopy STM X ray photoelectron spectroscopy XPS low energy electron diffraction LEED near edge X ray absorption fine structure NEXAFS spectroscopy and first principles calculations unveils the structural conformation of substrate bound phenylene intermediates generated from 1 4 dibromobenzene precursors on Cu 110 showing the stabilizing role of the halogen The appearance of covalently bonded conjugated structures

    Original URL path: http://www.scorec.rpi.edu/reports/view_report.php?id=656 (2015-07-15)
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  • RPI SCOREC - Technical Reports
    lock in at well defined positions close to the edges of the larger underlying graphene sheet While such movement is driven by a shallow potential energy surface described by an interplane interaction the lock in position occurs via edge edge Interactions of the platelet and the graphene surface located underneath Here we quantitatively study this behavior using van der Waals density functional calculations Local interactions at the open edges are

    Original URL path: http://www.scorec.rpi.edu/reports/view_report.php?id=657 (2015-07-15)
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  • RPI SCOREC - Technical Reports
    Carlo algorithm enacting the most commonly observed transformations in sp 2 carbon We introduce the concept of the sp 2 to sp 3 parallel defect to model early stages of welding Quantum mechanical tight binding calculations are used in conjunction with the Landauer transport formalism to yield transport spectra and density of states at every step of the fusion process in metal metal semiconductor metal and semiconductor semiconductor junctions Insight

    Original URL path: http://www.scorec.rpi.edu/reports/view_report.php?id=658 (2015-07-15)
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  • RPI SCOREC - Technical Reports
    of elements that can be only solved on massively parallel computers The objective of this thesis is to support specific new unstructured mesh functionalities required by large scale adaptive simulations building on the Flexible and distributed Mesh DataBase FMDB To extend FMDB s functionalities in a sustainable manner that FMDB can easily evolve to support future application requirements this work introduces a set of generic programming components for sets iterators and tags designed for use in adaptive simulation software tools FMDB is then extended to address three specific requirements from large scale adaptive simulations First the generic set component is extended to support mesh set functions for mesh entities in parallel and is applied to support boundary layer mesh adaptations Second to support specific applications where the mesh representation on specific unconnected geometric model entities must match such as applications with periodic boundary conditions the capability of mesh matching is developed Third since it is desirable to increase the number of processors in the simulation as the mesh size increases the capability to have multiple parts per process is developed to define new mesh partitions with alternative partitioning strategies and migration algorithms based on an enhanced partition model With the

    Original URL path: http://www.scorec.rpi.edu/reports/view_report.php?id=563 (2015-07-15)
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  • RPI SCOREC - Technical Reports
    requirements This leads to code redundancy and inflexibility thus not allowing effective code reuse for similar applications One effective approach to increase code reuse is generic programming which focuses on the development of efficient reusable software libraries through suitable abstractions for the common requirements In this paper we present how we applied generic programming to an on going effort for mesh based adaptive simulations on massively parallel computers Three generic

    Original URL path: http://www.scorec.rpi.edu/reports/view_report.php?id=564 (2015-07-15)
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