37,571 research outputs found

    Exploration of Reaction Pathways and Chemical Transformation Networks

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    For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic approaches exist that perform explorations efficiently and automatedly. These approaches differ in their application range, the level of completeness of the exploration, as well as the amount of heuristics and human intervention required. Here, we describe and compare the different approaches based on these criteria. Future directions leveraging the strengths of chemical heuristics, human interaction, and physical rigor are discussed.Comment: 48 pages, 4 figure

    Structure identification methods for atomistic simulations of crystalline materials

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    We discuss existing and new computational analysis techniques to classify local atomic arrangements in large-scale atomistic computer simulations of crystalline solids. This article includes a performance comparison of typical analysis algorithms such as Common Neighbor Analysis, Centrosymmetry Analysis, Bond Angle Analysis, Bond Order Analysis, and Voronoi Analysis. In addition we propose a simple extension to the Common Neighbor Analysis method that makes it suitable for multi-phase systems. Finally, we introduce a new structure identification algorithm, the Neighbor Distance Analysis, that is designed to identify atomic structure units in grain boundaries

    Assessment of traffic impact on future cooperative driving systems: challenges and considerations

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    Connect & Drive is a start-up project to develop a cooperative driving system and improve the traffic performance on Dutch highways. It consists of two interactive subsystems: cooperative adaptive cruise control (CACC) and connected cruise control (CCC). To assess the traffic performance, a traffic simulation model will be established for large-scale evaluation and providing feedbacks to system designs. This paper studies the factors determining the traffic performance and discusses challenges and difficulties to establish such a traffic simulation model

    A stable and accurate control-volume technique based on integrated radial basis function networks for fluid-flow problems

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    Radial basis function networks (RBFNs) have been widely used in solving partial differential equations as they are able to provide fast convergence. Integrated RBFNs have the ability to avoid the problem of reduced convergence-rate caused by differentiation. This paper is concerned with the use of integrated RBFNs in the context of control-volume discretisations for the simulation of fluid-flow problems. Special attention is given to (i) the development of a stable high-order upwind scheme for the convection term and (ii) the development of a local high-order approximation scheme for the diffusion term. Benchmark problems including the lid-driven triangular-cavity flow are employed to validate the present technique. Accurate results at high values of the Reynolds number are obtained using relatively-coarse grids
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