37,571 research outputs found
Exploration of Reaction Pathways and Chemical Transformation Networks
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
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
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
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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