Zobrazeno 1 - 10
of 65
pro vyhledávání: '"Godehard Sutmann"'
Publikováno v:
Polymers, Vol 9, Iss 1, p 15 (2017)
We investigate the conformational properties of polymers in ionic microgels in the presence of salt ions by molecular dynamics simulations and analytical theory. A microgel particle consists of coarse-grained linear polymers, which are tetra-function
Externí odkaz:
https://doaj.org/article/7ef99387296548bc82c020c88151c5a3
Publikováno v:
Parallel Processing and Applied Mathematics ISBN: 9783031304446
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a64470dbbec4ad6fdf69ac6198f9cb00
https://doi.org/10.1007/978-3-031-30445-3_1
https://doi.org/10.1007/978-3-031-30445-3_1
Publikováno v:
Computational materials science 155, 439-449 (2018). doi:10.1016/j.commatsci.2018.08.055
Low carbon steels undergo strain aging when heat treated, which causes an increased yield strength that can be observed macroscopically. Such strengthening mechanism is driven by atomistic scale processes, i.e., solute segregation of carbon (C) or ni
Publikováno v:
Ganesan, H.; Longsworth, M.; Sutmann, G.: Parallel hybrid Monte Carlo / Molecular Statics for Simulation of Solute Segregation in Solids. In: Journal of Physics: Conference Series . Vol. 1740 Bristol: IOP Publishing, 2021. 1, 012001. (DOI: /10.1088/1742-6596/1740/1/012001)
Journal of physics / Conference Series 1740(1), 012001 (2021). doi:10.1088/1742-6596/1740/1/012001
Journal of physics / Conference Series 1740(1), 012001 (2021). doi:10.1088/1742-6596/1740/1/012001
A parallel hybrid Monte Carlo/molecular statics method is presented for studying segregation of interstitial atoms in the solid state. The method is based on the efficient use of virtual atoms as placeholders to find energetically favorable sites for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c6dd60435eb6e768f7e714d824e65f68
https://publications.hzg.de/id/50225
https://publications.hzg.de/id/50225
Autor:
Alan O'Cais, Christopher Werner, Simon Wong, Padraig Ó Conbhuí, Jony Castagna, Godehard Sutmann
Update on "Hardware Developments IV" (Deliverable 7.7: https://doi.org/10.5281/zenodo.3256137)which covers: - Report on hardware developments that will affect the scientific areas of interest to E-CAM and detailed feedback to the project software dev
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0854852ec5f65108c2d04892d594f776
https://hdl.handle.net/2128/26665
https://hdl.handle.net/2128/26665
Publikováno v:
Journal of parallel and distributed computing 138, 48-54 (2020). doi:10.1016/j.jpdc.2019.12.003
We have implemented the computation of Coulomb interactions in particle systems using the performance portable C++ framework Kokkos. For the computation of the electrostatic interactions in particle systems we used an Ewald summation. This implementa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1ddc0885b288217ecc4a33f5307cebad
https://juser.fz-juelich.de/record/885401
https://juser.fz-juelich.de/record/885401
Publikováno v:
The journal of supercomputing 74(4), 1522-1533 (2018). doi:10.1007/s11227-017-2232-2
Classical molecular dynamics simulation for atomistic systems is implemented in OpenCL and benchmarked on a variety of different hardware platforms. Modifying the number of particles and system size in the study provides insight into characteristics
Publikováno v:
The International Journal of High Performance Computing Applications. 33:227-241
Analytic bond-order potentials (BOPs) allow to obtain a highly accurate description of interatomic interactions at a reasonable computational cost. However, for simulations with very large systems, the high memory demands require the use of a paralle
Autor:
O. Shchyglo, Ingo Steinbach, Reza Darvishi Kamachali, Alexander Monas, Marvin Tegeler, Godehard Sutmann
Publikováno v:
Computer Physics Communications. 215:173-187
The open-source software project OpenPhase allows the three-dimensional simulation of microstructural evolution using the multiphase field method. The core modules of OpenPhase and their implementation as well as their parallelization for a distribut
Publikováno v:
Computer Physics Communications. 204:64-73
Analytic bond-order potentials (BOPs) provide a way to compute atomistic properties with controllable accuracy. For large-scale computations of heterogeneous compounds at the atomistic level, both the computational efficiency and memory demand of BOP