Search results for " GENERAL"
showing 10 items of 33759 documents
Visualization in the integrated SimPhoNy multiscale simulation framework
2018
Abstract We describe three distinct approaches to visualization for multiscale materials modelling research. These have been developed with the framework of the SimPhoNy FP7 EU-project, and complement each other in their requirements and possibilities. All have been integrated via wrappers to one or more of the simulation approaches within the SimPhoNy project. In this manuscript we describe and contrast their features. Together they cover visualization needs from electronic to macroscopic scales and are suited to simulations made on personal computers, workstations or advanced High Performance parallel computers. Examples as well as recommendations for future calculations are presented.
Feature Extractors for Describing Vehicle Routing Problem Instances
2016
The vehicle routing problem comes in varied forms. In addition to usual variants with diverse constraints and specialized objectives, the problem instances themselves – even from a single shared source - can be distinctly different. Heuristic, metaheuristic, and hybrid algorithms that are typically used to solve these problems are sensitive to this variation and can exhibit erratic performance when applied on new, previously unseen instances. To mitigate this, and to improve their applicability, algorithm developers often choose to expose parameters that allow customization of the algorithm behavior. Unfortunately, finding a good set of values for these parameters can be a tedious task that…
High-precision measurement of the mass difference between 102Pd and 102Ru
2019
Abstract The Q-value for the neutrinoless double electron capture on 102Pd, Qϵϵ(102Pd), is determined as the atomic mass difference between 102Pd and 102Ru. A precise measurement of the Qϵϵ(102Pd) at the SHIPTRAP Penning trap showed a more than 10σ deviation to the adopted Atomic Mass Evaluation (AME) value. The reliability of the SHIPTRAP measurement was challenged because the AME value was based on numerous experiments including β and electron capture decays and very precise (n, γ) data, all agreeing with each other. To solve the discrepancy, the Qϵϵ(102Pd) has now been determined with the JYFLTRAP Penning trap at the IGISOL facility in the Accelerator Laboratory of the University of Jyva…
Isophorone on Au/MgO/Ag(001) : Physisorption with Electrostatic Site Selection
2017
We report a computational study of isophorone C9H14O adsorption on a Ag(001)-supported ultrathin MgO film with Au adatoms and clusters employing density functional theory calculations. The calculations show that the keto form of isophorone is more stable than the enol tautomers both in gas phase and on the MgO/Ag(001) surface. The interaction between the keto isophorone and step and terrace sites of MgO/Ag(001) displays long interaction distances, relatively weakly exothermic adsorption energies, lack of charge transfer, and minor changes in the density of states, all of which indicate that the molecule merely physisorbs on the surface. The step sites are energetically preferred adsorption …
Jahn–Teller effects in Au25(SR)18
2016
The relationship between oxidation state, structure, and magnetism in many molecules is well described by first-order Jahn–Teller distortions. This relationship is not yet well defined for ligated nanoclusters and nanoparticles, especially the nano-technologically relevant gold-thiolate protected metal clusters. Here we interrogate the relationships between structure, magnetism, and oxidation state for the three stable oxidation states, −1, 0 and +1 of the thiolate protected nanocluster Au25(SR)18. We present the single crystal X-ray structures of the previously undetermined charge state Au25(SR)18+1, as well as a higher quality single crystal structure of the neutral compound Au25(SR)180. …
A Unified AMBER-Compatible Molecular Mechanics Force Field for Thiolate-Protected Gold Nanoclusters.
2016
We present transferable AMBER-compatible force field parameters for thiolate-protected gold nanoclusters. Five different sized clusters containing both organo-soluble and water-soluble thiolate ligands served as test systems in MD simulations, and parameters were validated against DFT and experimental results. The cluster geometries remain intact during the MD simulations in various solvents, and structural fluctuations and energetics showed agreement with DFT calculations. Experimental diffusion coefficients and crystal structures were also reproduced with sufficient accuracy. The presented parameter set contains the minimum number of cluster-specific parameters enabling the use of these p…
Symmetry breaking in ligand-protected gold clusters probed by nonlinear optics
2016
The first hyperpolarizabilities of [Au25(SR)18](-1/0) and Au38(SR)24 clusters were determined by Hyper-Rayleigh Scattering. A strong dependence on the molecular symmetry was observed, and we explore two strategies to destroy the center of inversion in [Au25(SR)18](-1/0), protection by chiral ligands and alloying of the cluster with silver. This may open new avenues to applications of Au : SR clusters in second-order nonlinear optics.
JIMWLK and beyond: From concepts to observables
2016
Volume: 112 Host publication title: 6th International Conference on Physics Opportunities at an Electron-Ion Collider The Color Glass Condensate and its associated evolution equation, the JIMWLK equation have applications to many observables far beyond totally inclusive observables. The phenomenology is so rich that little has been done to explore beyond scaling behavior of correlators. We show first examples that exemplify the considerations necessary to access additional information both experimentally and theoretically and demonstrate that the Wilson line correlators appearing throughout make it imperative to consistently take into account that one is dealing with correlators of group el…
Curvelet-based method for orientation estimation of particles
2013
A method based on the curvelet transform is introduced for estimating from two-dimensional images the orientation distribution of small anisotropic particles. Orientation of fibers in paper is considered as a particular application of the method. Theoretical aspects of the suitability of this method are discussed and its efficiency is demonstrated with simulated and real images of fibrous systems. Comparison is made with two traditionally used methods of orientation analysis, and the new curvelet-based method is shown to perform clearly better than these traditional methods.
Long-range spin accumulation from heat injection in mesoscopic superconductors with Zeeman splitting
2015
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