Molecular modeling and simulation: Model development, thermodynamic properties, scaling behavior and data management
| Autor: | Heinen, Matthias, Chatwell, Ren�� Spencer, Homes, Simon, Guevara Carri��n, Gabriela, Fingerhut, Robin, Kohns, Maximilian, Stephan, Simon, Horsch, Martin Thomas, Vrabec, Jadran |
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| Jazyk: | angličtina |
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| ISSN: | 8429-2822 |
| Popis: | We are outlining our most recent findings, covering: 1) A comparison of a micro- and macroscopic solution of a two-phase Riemann problem obtained from molecular dynamics simulations and finite volume schemes; 2) A novel equation of state for the bulk viscosity of liquid noble gases based on a multi-mode relaxation ansatz; 3) A detailed analysis of the evaporation process of simple fluids; 4) Diffusion coefficients of quaternary liquid mixtures obtained with the Green-Kubo formalism; 5) An analysis of the solid/fluid phase transition for the face centered cubic (fcc) lattice; 6) The relative permittivity of mixtures of water and acetone; 7) An assessment of the reliability and reproducibility of molecular simulation results; 8) Techniques for the data management in simulation workflows, including annotations of simulation outcomes with appropriate metadata standardized by an ontology. The co-authors M.H., R.S.C., S.H., G.G.-C., R.F., M.K., S.S. and J.V. acknowledge funding by Deutsche Forschungsgemeinschaft (DFG) through the Project SFB-TRR 75, project number 84292822: D��roplet Dynamics under Extreme Ambient Conditions,�� and the co-author M.T.H. acknowledges funding from the European Union's Horizon 2020 research and innovation programme under grant agreement no. 760907 (VIMMP). This work was carried out under the auspices of the Boltzmann-Zuse Society of Computational Molecular Engineering (BZS), and it was facilitated by activities of the Innovation Centre for Process Data Technology (Inprodat e.V.), Kaiserslautern. The simulations were performed on the CRAY XC40 (Hazel Hen) at the High Performance Computing Center Stuttgart (HLRS). |
| Databáze: | OpenAIRE |
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