Molecular Modeling and Simulation: Model Development, Thermodynamic Properties, Scaling Behavior and Data Management

Matthias Heinen, René S. Chatwell, Simon Homes, Gabriela Guevara-Carrion, Robin Fingerhut, Maximilian Kohns, Simon Stephan, Martin T. Horsch and Jadran Vrabec ()
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Matthias Heinen: Technische Universität Berlin, Fachgebiet Thermodynamik und Thermische Verfahrenstechnik
René S. Chatwell: Technische Universität Berlin, Fachgebiet Thermodynamik und Thermische Verfahrenstechnik
Simon Homes: Technische Universität Berlin, Fachgebiet Thermodynamik und Thermische Verfahrenstechnik
Gabriela Guevara-Carrion: Technische Universität Berlin, Fachgebiet Thermodynamik und Thermische Verfahrenstechnik
Robin Fingerhut: Technische Universität Berlin, Fachgebiet Thermodynamik und Thermische Verfahrenstechnik
Maximilian Kohns: Technische Universität Kaiserslautern, Lehrstuhl für Thermodynamik
Simon Stephan: Technische Universität Kaiserslautern, Lehrstuhl für Thermodynamik
Martin T. Horsch: University of Central Lancashire, School of Psychology and Computer Science
Jadran Vrabec: Technische Universität Berlin, Fachgebiet Thermodynamik und Thermische Verfahrenstechnik

A chapter in High Performance Computing in Science and Engineering '20, 2021, pp 541-559 from Springer

Abstract: Abstract 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.

Date: 2021
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-030-80602-6_36

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DOI: 10.1007/978-3-030-80602-6_36

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