Molecular modeling and simulation: Model development, thermodynamic properties, scaling behavior and data management

Heinen, M., Chatwell, R. S., Homes, S., Guevara, G., Fingerhut, R., Kohns, M., Stephan, S., Horsch, Martin Thomas orcid iconORCID: 0000-0002-9464-6739 and Vrabec, J. (2022) Molecular modeling and simulation: Model development, thermodynamic properties, scaling behavior and data management. In: High Performance Computing Center, 2020, Stuttgart.

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Official URL: https://dx.doi.org/10.1007/978-3-030-80602-6_36

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.


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