WorldMap – A Geospatial Framework for Collaborative Research

WorldMap is a web-based, map-centric data exploration system built on open-source geospatial technology at Harvard University. It is designed to serve collaborative research and teaching, but is also accessible to the general public. This article explains WorldMap's basic functions through several historical research projects, demonstrating its flexible scale (from neighborhood to continent) and diverse research themes (social, political, economic, cultural, infrastructural, etc.). Also shared in this article are our experiences in handling technical and institutional challenges during system development, such as synchronization of software components being developed by multiple organizations; juggling competing priorities for serving individual requests and developing a system that will enable users to support themselves; balancing promotion of the system usage with constraints on infrastructure investment; harnessing volunteered geographic information while managing data quality; as well as protecting copyrights, preserving permanent links and citations, and providing long-term archiving.East Asian Languages and Civilization

Micromechanical fatigue experiments for validation of microstructure-sensitive fatigue simulation models

Crack initiation governs high cycle fatigue life and is sensitive to microstructural details. While corresponding microstructure-sensitive models are available, their validation is difficult. We propose a validation framework where a fatigue test is mimicked in a sub-modeling simulation by embedding the measured microstructure into the specimen geometry and adopting an approximation of the experimental boundary conditions. Exemplary, a phenomenological crystal plasticity model was applied to predict deformation in ferritic steel (EN1.4003). Hotspots in commonly used fatigue indicator parameter maps are compared with damage segmented from micrographs. Along with the data, the framework is published for benchmarking future micromechanical fatigue models

Micromechanical fatigue experiments for validation of microstructure-sensitive fatigue simulation models

Crack initiation governs high cycle fatigue life and is sensitive to microstructural details. While corresponding microstructure-sensitive models are available, their validation is difficult. We propose a validation framework where a fatigue test is mimicked in a sub-modeling simulation by embedding the measured microstructure into the specimen geometry and adopting an approximation of the experimental boundary conditions. Exemplary, a phenomenological crystal plasticity model was applied to predict deformation in ferritic steel (EN1.4003). Hotspots in commonly used fatigue indicator parameter maps are compared with damage segmented from micrographs. Along with the data, the framework is published for benchmarking future micromechanical fatigue models

Harmonic generation in ring-shaped molecules

We study numerically the interaction between an intense circularly polarized laser field and an electron moving in a potential which has a discrete cylindrical symmetry with respect to the laser pulse propagation direction. This setup serves as a simple model, e.g., for benzene and other aromatic compounds. From general symmetry considerations, within a Floquet approach, selection rules for the harmonic generation [O. Alon Phys. Rev. Lett. 80 3743 (1998)] have been derived recently. Instead, the results we present in this paper have been obtained solving the time-dependent Schroedinger equation ab initio for realistic pulse shapes. We find a rich structure which is not always dominated by the laser harmonics.Comment: 15 pages including 7 figure

Electronic Structure of Transition-Metal Dicyanamides Me[N(CN)2_2]2_2 (Me = Mn, Fe, Co, Ni, Cu)

The electronic structure of Me[N(CN)$_2$]$_2$ (Me=Mn, Fe, Co, Ni, Cu) molecular magnets has been investigated using x-ray emission spectroscopy (XES) and x-ray photoelectron spectroscopy (XPS) as well as theoretical density-functional-based methods. Both theory and experiments show that the top of the valence band is dominated by Me 3d bands, while a strong hybridization between C 2p and N 2p states determines the valence band electronic structure away from the top. The 2p contributions from non-equivalent nitrogen sites have been identified using resonant inelastic x-ray scattering spectroscopy with the excitation energy tuned near the N 1s threshold. The binding energy of the Me 3d bands and the hybridization between N 2p and Me 3d states both increase in going across the row from Me = Mn to Me = Cu. Localization of the Cu 3d states also leads to weak screening of Cu 2p and 3s states, which accounts for shifts in the core 2p and 3s spectra of the transition metal atoms. Calculations indicate that the ground-state magnetic ordering, which varies across the series is largely dependent on the occupation of the metal 3d shell and that structural differences in the superexchange pathways for different compounds play a secondary role.Comment: 20 pages, 11 figures, 2 table

Phase Synchronization in Railway Timetables

Timetable construction belongs to the most important optimization problems in public transport. Finding optimal or near-optimal timetables under the subsidiary conditions of minimizing travel times and other criteria is a targeted contribution to the functioning of public transport. In addition to efficiency (given, e.g., by minimal average travel times), a significant feature of a timetable is its robustness against delay propagation. Here we study the balance of efficiency and robustness in long-distance railway timetables (in particular the current long-distance railway timetable in Germany) from the perspective of synchronization, exploiting the fact that a major part of the trains run nearly periodically. We find that synchronization is highest at intermediate-sized stations. We argue that this synchronization perspective opens a new avenue towards an understanding of railway timetables by representing them as spatio-temporal phase patterns. Robustness and efficiency can then be viewed as properties of this phase pattern

On the possibility of magneto-structural correlations: detailed studies of di-nickel carboxylate complexes

A series of water-bridged dinickel complexes of the general formula [Ni<sub>2</sub>(μ<sub>2</sub>-OH<sub>2</sub>)(μ2- O<sub>2</sub>C<sup>t</sup>Bu)<sub>2</sub>(O<sub>2</sub>C<sup>t</sup>Bu)2(L)(L0)] (L = HO<sub>2</sub>C<sup>t</sup>Bu, L0 = HO<sub>2</sub>C<sup>t</sup>Bu (1), pyridine (2), 3-methylpyridine (4); L = L0 = pyridine (3), 3-methylpyridine (5)) has been synthesized and structurally characterized by X-ray crystallography. The magnetic properties have been probed by magnetometry and EPR spectroscopy, and detailed measurements show that the axial zero-field splitting, D, of the nickel(ii) ions is on the same order as the isotropic exchange interaction, J, between the nickel sites. The isotropic exchange interaction can be related to the angle between the nickel centers and the bridging water molecule, while the magnitude of D can be related to the coordination sphere at the nickel sites

Discovery of Mer Specific Tyrosine Kinase Inhibitors for the Treatment and Prevention of Thrombosis

The role of Mer kinase in regulating the second phase of platelet activation generates an opportunity to use Mer inhibitors for preventing thrombosis with diminished likelihood for bleeding as compared to current therapies. Toward this end, we have discovered a novel, Mer kinase specific substituted-pyrimidine scaffold using a structure-based drug design and a pseudo-ring replacement strategy. The co-crystal structure of Mer with two compounds (7 & 22) possessing distinct activity have been determined. Subsequent SAR studies identified compound 23 (UNC2881) as a lead compound for in vivo evaluation. When applied to live cells, 23 inhibits steady-state Mer kinase phosphorylation with an IC50 value of 22 nM. Treatment with 23 is also sufficient to block EGF-mediated stimulation of a chimeric receptor containing the intracellular domain of Mer fused to the extracellular domain of EGFR. In addition, 23 potently inhibits collagen-induced platelet aggregation, suggesting that this class of inhibitors may have utility for prevention and/or treatment of pathologic thrombosis