Molecular Dynamics simulations of shear droplets
DOI10.5281/zenodo.6541983Zenodo6541983MaRDI QIDQ6702431FDOQ6702431
Dataset published at Zenodo repository.
Michele Pellegrino, Uǧis Lācis, Berk Hess
Publication date: 7 February 2022
Copyright license: Creative Commons Attribution 4.0 International
This dataset contains the results of non-equilibrium Molecular Dynamic simulations of 2-dimensional SPC/E water nanodroplets confined between silica-like walls and under shear flow conditions, performed using Gromacs. The main purposes of these simulations are: a) to study the motion of three-phases contact lines over high-friction surfaces, b) to study the critical transition leading to droplet breakage and c) to test the modelling and prediction capabilities of continuous fluid dynamics simulation methods. The investigation of the points above is illustrated in an article, which has been digitally published on theJournal of Fluid Mechanics (doi:10.1017/jfm.2022.219, see references); please refer to the paper for a detailed description of the molecular simulations and of the tested CFD methods. The publication of this dataset not only grants the reproducibility of the results discussed in the article, but also serves as collection of benchmarks for the fellow researchers willing to test improved and/or alternative models to describe the motion of contact lines.
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