Zobrazeno 1 - 10
of 47
pro vyhledávání: '"Stuehn, Torsten"'
The Lees-Edwards boundary condition (LEbc) was first developed by Lees and Edwards in 1970s. The current implementation of LEbc in the ESPResSo++ MD software package provides a new possibility in simulating molecular or coarse grained systems under s
Externí odkaz:
http://arxiv.org/abs/2109.11083
Autor:
Vance, James, Xu, Zhen-Hao, Tretyakov, Nikita, Stuehn, Torsten, Rampp, Markus, Eibl, Sebastian, Junghans, Christoph, Brinkmann, André
Publikováno v:
Comp. Phys. Comm. 290, 108760 (2023)
Modern HPC systems are increasingly relying on greater core counts and wider vector registers. Thus, applications need to be adapted to fully utilize these hardware capabilities. One class of applications that can benefit from this increase in parall
Externí odkaz:
http://arxiv.org/abs/2109.10876
Autor:
Vance, James, Xu, Zhen-Hao, Tretyakov, Nikita, Stuehn, Torsten, Rampp, Markus, Eibl, Sebastian, Junghans, Christoph, Brinkmann, André
Publikováno v:
In Computer Physics Communications September 2023 290
Autor:
Zhang, Guojie, Chazirakis, Anthony, Harmandaris, Vagelis A., Stuehn, Torsten, Daoulas, Kostas Ch., Kremer, Kurt
We demonstrate that hierarchical backmapping strategies incorporating generic blob-based models can equilibrate melts of high-molecular-weight polymers, described with chemically specific, atomistic, models. The central idea behind these strategies,
Externí odkaz:
http://arxiv.org/abs/1808.03205
Autor:
Guzman, Horacio V., Tretyakov, Nikita, Kobayashi, Hideki, Fogarty, Aoife C., Kreis, Karsten, Krajniak, Jakub, Junghans, Christoph, Kremer, Kurt, Stuehn, Torsten
Molecular simulation is a scientific tool dealing with challenges in material science and biology. This is reflected in a permanent development and enhancement of algorithms within scientific simulation packages. Here, we present computational tools
Externí odkaz:
http://arxiv.org/abs/1806.10841
Multiscale and inhomogeneous molecular systems are challenging topics in the field of molecular simulation. In particular, modeling biological systems in the context of multiscale simulations and exploring material properties are driving a permanent
Externí odkaz:
http://arxiv.org/abs/1711.03290
Publikováno v:
ACS Macro Lett. 3, 198 (2014)
A strategy is developed for generating equilibrated high molecular-weight polymer melts described with microscopic detail by sequentially backmapping coarse-grained (CG) configurations. The microscopic test model is generic but retains features like
Externí odkaz:
http://arxiv.org/abs/1610.07511
Publikováno v:
J. Chem. Phys. 142, 221102 (2015)
Mesoscale behavior of polymers is frequently described by universal laws. This physical property motivates us to propose a new modeling concept, grouping polymers into classes with a common long-wavelength representation. In the same class samples of
Externí odkaz:
http://arxiv.org/abs/1610.07514
Macromolecular solubility in solvent mixtures often exhibit striking and paradoxical nature. For example, when two well miscible poor solvents for a given polymer are mixed together, the same polymer may swell within intermediate mixing ratios. We co
Externí odkaz:
http://arxiv.org/abs/1609.09839
Smart polymers are a modern class of polymeric materials that often exhibit unpredictable behavior in mixtures of solvents. One such phenomenon is co-non-solvency. Co-non-solvency occurs when two (perfectly) miscible and competing good solvents, for
Externí odkaz:
http://arxiv.org/abs/1502.00564