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8 results for “continuum simulations”
Discrete and continuum simulations of bedload transport with kinetic theory of granular flow
<p>This depository contains the simulation results used in the publication Chassagne, R., Chauchat J. & Cyrille B. (2023). A frictional-collisional model for bedload transport based on kinetic theory of granular flows: discrete and continuum approaches.</p> <p>It contains DEM results as well as the results of the continuum model. The results are written in text files containing headers with name and units of the variables.</p>
Measurements and simulations of the nightglow continuum at Cerro Paranal
<p>The provided ASCII files constitute data sets that are related to the paper "Structure, variability, and origin of the low-latitude nightglow continuum between 300 and 1,800 nm: evidence for HO2 emission in the near-infrared", which has been published in Atmospheric Chemistry and Physics, Vol. 24, 2024 (https://doi.org/10.5194/acp-24-1143-2024).<br> </p>
On equilibrating non-periodic molecular dynamics samples for coupled particle-continuum simulations of amorphous polymers: dataset
<p><strong>Abstract:</strong><br> (from [1])<br> In the context of fracture simulations of polymers, the molecular mechanisms in the vicinity of the<br> crack tip are of particular interest. Nevertheless, to keep the computational cost to a minimum, a<br> coarser resolution must be used in the remaining regions of the numerical sample. For the specific<br> case of amorphous polymers, the Capriccio method bridges the gap between the length and time scales<br> involved at the different levels of resolution by concurrently coupling molecular dynamics (MD) with<br> the finite element method (FEM). Within the scope of the Capriccio approach, the coupling to the<br> molecular MD region introduces non-periodic, so-called stochastic boundary conditions (SBC). In<br> similarity to typical simulations under periodic boundary conditions (PBC), the SBC MD simulations<br> must reach an equilibrium state before mechanical loads are exerted on the coupled systems. In this<br> contribution, we hence extensively study the equilibration properties of non-periodic MD samples<br> using the Capriccio method. We demonstrate that the relaxation behavior of an MD-FE coupled<br> MD domain utilizing non-periodic boundary conditions is rather insensitive to the specific coupling<br> parameters of the method chosen to implement the boundary conditions. The behavior of an exemplary<br> system equilibrated with the parameter set considered as optimal is further studied under uniaxial<br> tension and we observe some peculiarities in view of creep and relaxation phenomena. This raises<br> important questions to be addressed in the further development of the Capriccio method.<br> <br> <strong>Contact:</strong><br> Felix Weber<br> Institute of Applied Mechanics<br> Friedrich-Alexander-Universität Erlangen-Nürnberg<br> Egerlandstr. 5<br> 91058 Erlangen<br> Germany<br> <br> <strong>Context:</strong><br> This dataset contains the results presented in [1] and related data.</p> <p><strong>Content:</strong><br> Throughout this data set, Lammps [2] real units are used. The following folders contain the results obtained under periodic boundary conditions:<br> - biax_PBC: biaxial loading <br> - equil_PBC: equilibration<br> - ut_PBC: uniaxial tension<br> Each simulation directory contains:<br> - input.prm: input parameters of the specific simulation (read by the input file)<br> - job.out: simulation log file<br> - meta.info: meta data of the specific simulation run<br> - Lammps input file (*.in) of the specific simulation<br> - Lammps data file (*.data, molecular style) of the investigated sample<br> - LAMMPS_out: resulting Lammps data and restart (*.rst) files and simulation results (Lammps thermo_out) in <br> tabulated form, an overview of the columns is given in the respective folders</p> <p>The following folders contain the results obtained under stochastic boundary conditions using the Capriccio method [3]:<br> - best: equilibration with the parameter set considered to be most suitable for the MD-FE coupled equilibration<br> - biax: biaxial loading<br> - bridging: equilibration with different adaptivity levels of the bridging domain<br> - descr_obs: equilibration with a Lagrangian frame for the description of the observation region<br> - dpd: equilibration with different thicknesses of the dissipative particle dynamics (DPD) region<br> - friccoeff: equilibration with different friction coefficients applied in the dissipative particle dynamics region<br> - fur: equilibration with different numbers of fur beads <br> - gausspoints: equilibration with different numbers of quadrature points per direction <br> - min: equilibration applying an initial, static energy minimization<br> - nodes: equilibration with a higher number of finite element nodes<br> - shifted: equilibration with particle systems obtained at different positions and points in time within the periodic master system<br> - smdcub: equilibration with different remaining stiffness ratios for the cubic modified weighting factor<br> - smdlin: equilibration with different remaining stiffness ratios for the linear modified weighting factor<br> - timestepsize: equilibration with different molecular dynamics time step sizes<br> - ut: uniaxial tension<br> - ut_friccoeff: uniaxial tension with different friction coefficients applied in the dissipative particle dynamics region<br> - weighting: equilibration with different energy weighting functions<br> - youngsmod: equilibration with different Young's moduli<br> Each simulation directory contains:<br> - input_files: Abaqus [4] input file (*.inp) and Lammps data file (*.data, molecular style) of the investigated sample<br> - MD_data: Results evaluated in the molecular dynamics region. MD_data contains the following subfolders: <br> anchorforces (dumped force components on the anchor points (AP) in kcal/mol, files anchorforce_[load step]_[MD-FE iteration].AF), <br> data (resulting Lammps data files *.[load step].[MD-FE iteration].data), Density (dumped mass density in the observation region in kg/m^3), <br> Energy (dumped total (kinetic + potential), angle, bond, and pair energies in kcal/(mol*Angstrom)), Strain (integral strains in the<br> observation region in x-, y-, and z-direction calculated by means of the Matlab [5] script calc_OBSstrain.m),<br> Stress (stresses in the observation region in MPa), and Temperature (temperature in the observation region in K)<br> - job.out: simulation log file<br> - meta.info: meta data of the specific Lammps simulation<br> Information on the subfolders is given in the respective folders.</p> <p><strong>References:</strong><br> [1] F. Weber, M. Ries, C. Bauer, C. R. Wick, S. Pfaller, "On equilibrating non-periodic molecular dynamics samples for coupled<br> particle-continuum simulations of amorphous polymers", Forces in Mechanics, 2023, 10, 100159.<br> [2] A. P. Thompson, H. M. Aktulga, R. Berger, D. S. Bolintineanu, W. M. Brown, P. S. Crozier, P. J. in 't Veld, A. Kohlmeyer, <br> S. G. Moore, T. D. Nguyen, R. Shan, M. J. Stevens, J. Tranchida, C. Trott, S. J. Plimpton, "LAMMPS - a flexible simulation tool <br> for particle-based materials modeling at the atomic, meso, and continuum scales", Computer Physics Communications, 2022, 271, 108171.<br> [3] S. Pfaller, M. Rahimi, G. Possart, P. Steinmann, F. Müller-Plathe, M. C. Böhm, "An Arlequin-based method to couple molecular dynamics <br> and finite element simulations of amorphous polymers and nanocomposites", Computer Methods in Applied Mechanics and Engineering, <br> 2013, 260, 109-129. <br> [4] Dassault Systèmes, "Abaqus documentation", URL: https://abaqus-docs.mit.edu/2017/English/SIMACAEEXCRefMap/simaexc-c-docproc.htm.<br> [5] The MathWorks, Inc, "MATLAB. The Language of Technical Computing", URL: https://de.mathworks.com/help/matlab/.</p> <p><strong>Funding:</strong><br> This research was funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) -<br> 377472739/GRK 2423/1-2019. The authors are very grateful for this support. Sebastian Pfaller is furthermore<br> funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) - 396414850 (Individual<br> Research Grant ’Identifikation von Interphaseneigenschaften in Nanokompositen’).</p>
Simulation outputs required to generate figures for "Modeling Multi-Scale Deformation Cycles in Subduction Zones with a Continuum Visco-Elastic-Brittle Framework"
<p>This file contains all of the model simulation outputs necessary to produce the figures for the paper "Modeling Multi-Scale Deformation Cycles in Subduction Zones with a Continuum Visco-Elastic-Brittle Framework".</p> <p>Below are the details of which file is required to produce which figure:</p> <p> </p> <p><strong>Figure 5 (De_dam_fields.pdf) </strong></p> <p><a href="https://zenodo.org/api/files/3150cf22-7ee4-4f5a-9cd4-b420ee0dbd91/De_dam_We_0_001_dt_10_5_th_10_10_alpha_4_ddam_10.tar.gz">De_dam_We_0_001_dt_10_5_th_10_10_alpha_4_ddam_10.tar.gz</a></p> <p> </p> <p><strong>Figure 6 (convergence.pdf)</strong></p> <p><a href="https://zenodo.org/api/files/3150cf22-7ee4-4f5a-9cd4-b420ee0dbd91/comp_dt_We_0_001_th_10_10_alpha_4_ddam10.tar.gz">comp_dt_We_0_001_th_10_10_alpha_4_ddam10.tar.gz </a></p> <p>Contains 4 files, each one for a different temporal resolution (delta t).</p> <p> </p> <p><strong>Figure C1 (convergence2.pdf, appendix)</strong></p> <p><a href="https://zenodo.org/api/files/3150cf22-7ee4-4f5a-9cd4-b420ee0dbd91/comp_dt_We_0_1_th_10_9_alpha_4_ddam10.tar.gz">comp_dt_We_0_1_th_10_9_alpha_4_ddam10.tar.gz </a></p> <p><a href="https://zenodo.org/api/files/3150cf22-7ee4-4f5a-9cd4-b420ee0dbd91/comp_dt_We_10_th_10_8_alpha_4_ddam10.tar.gz">comp_dt_We_10_th_10_8_alpha_4_ddam10.tar.gz </a></p> <p>Each contains 4 files, one for each temporal resolution (delta t).</p> <p> </p> <p><strong>Figure 7 (CPU_time.pdf)</strong></p> <p>No simulation output file: all of the necessary information (CPU times) are included in the associated MATLAB code, available in the Github repository.</p> <p> </p> <p><strong>Figure 8 (T_h.pdf)</strong></p> <p><strong>Left panels, a, c, e</strong></p> <p><a href="https://zenodo.org/api/files/3150cf22-7ee4-4f5a-9cd4-b420ee0dbd91/comp_th_We_0_001_dt_10_5_alpha_4_ddam_10.tar.gz">comp_th_We_0_001_dt_10_5_alpha_4_ddam_10.tar.gz </a></p> <p><a href="https://zenodo.org/api/files/3150cf22-7ee4-4f5a-9cd4-b420ee0dbd91/comp_th_We_0_1_dt_10_4_alpha_4_ddam_10.tar.gz">comp_th_We_0_1_dt_10_4_alpha_4_ddam_10.tar.gz </a></p> <p><a href="https://zenodo.org/api/files/3150cf22-7ee4-4f5a-9cd4-b420ee0dbd91/comp_th_We_10_dt_10_3_alpha_4_ddam_10.tar.gz">comp_th_We_10_dt_10_3_alpha_4_ddam_10.tar.gz </a></p> <p>Each contains 4 files, one for each healing time (T_h)</p> <p><strong>Right panels, b, d, f</strong></p> <p>comp_th_We_0_001_dt_10_5_th_10_11_alpha_4_ddam_10.tar.gz</p> <p>comp_th_We_0_001_dt_10_5_th_10_10_alpha_4_ddam_10.tar.gz</p> <p>comp_th_We_0_001_dt_10_5_th_10_9_alpha_4_ddam_10.tar.gz</p> <p>comp_th_We_0_001_dt_10_5_th_10_8_alpha_4_ddam_10.tar.gz</p> <p>comp_th_We_0_1_dt_10_4_th_10_11_alpha_4_ddam_10.tar.gz</p> <p>comp_th_We_0_1_dt_10_4_th_10_10_alpha_4_ddam_10.tar.gz</p> <p>comp_th_We_0_1_dt_10_4_th_10_9_alpha_4_ddam_10.tar.gz</p> <p>comp_th_We_0_1_dt_10_4_th_10_8_alpha_4_ddam_10.tar.gz</p> <p>comp_th_We_10_dt_10_3_th_10_11_alpha_4_ddam_10.tar.gz</p> <p>comp_th_We_10_dt_10_3_th_10_10_alpha_4_ddam_10.tar.gz</p> <p>comp_th_We_10_dt_10_3_th_10_9_alpha_4_ddam_10.tar.gz</p> <p>comp_th_We_10_dt_10_3_th_10_8_alpha_4_ddam_10.tar.gz</p> <p>Each contains 5 files, for 5 different realisations of the model simulations (same parameters, different initial noise on cohesion)</p> <p> </p> <p><strong>Figure 9 (comp_ddam_We_0_001.pdf)</strong></p> <p>comp_ddam_We_0_001_dt_10_5_th_10_10.tar.gz</p> <p>One file for each alpha value (2, 3, 4, 6, 8), one file for each delta d value (0.1, 0.3, 0.5, 0.7, 0.9)</p> <p> </p> <p><strong>Figure 10 (comp_ddam_We_0_1.pdf)</strong></p> <p>comp_ddam_We_0_1_dt_10_4_th_10_9.tar.gz</p> <p>One file for each alpha value (2, 3, 4, 6, 8), one file for each delta d value (0.1, 0.3, 0.5, 0.7, 0.9)</p> <p> </p> <p><strong>Figure 11 (discussion.pdf)</strong></p> <p>u_sfc_We_0_1_dt_10_4_th_10_9_alpha_4_ddam_10.tar.gz</p> <p>u_sfc_We_0_1_dt_10_4_th_10_9_alpha_4_ddam_50.tar.gz</p> <p> </p> <p><strong>SI movie</strong></p> <p>SI_movie.tar.gz</p>
Data for "Identification of Karst Spring Hydrographs Using Laboratory and Numerical Simulations Considering Combined Discrete-Continuum Approaches"
<p>This is the dataset for "Identification of Karst Spring Hydrographs Using Laboratory and Numerical Simulations Considering Combined Discrete-Continuum Approaches”.</p>
Discrete-continuum numerical simulations of saltation over a rigid, bumpy bed
<p><span><span><span>The data provided here were obtained from discrete-continuum numerical simulations of saltation over a rigid, bumpy bed. The details of the simulation</span></span><span><span>s</span></span><span><span> are reported in the article entitled “</span></span><span><span><strong>Collisionless kinetic theory for saltation over a rigid, bumpy bed” </strong></span></span><span><span>by D. Berzi, A. Valance and J.T. Jenkins published in 2024 in the Journal of Fluid Mechanics.</span></span></span></p>
Investigating fracture mechanisms in glassy polymers using coupled particle-continuum simulations
<p>This repository contains public data for the publication "Investigating fracture mechanisms in glassy polymers using coupled atomistic-continuum simulations" [1].</p> <p>These scripts, force fields, topologies and other files may be used to reproduce the simulations and calculations that led to the above publication.</p> <p>The folder "md simulations" contains data files for pure MD simulations that were used as a reference for understanding molecular fracture mechanisms in our model.</p> <p>The folder "coupled simulations" contains data files for coupled MD-FE simulations which are the highlight of our publication.</p> <p> </p> <p>Reference:</p> <p>[1] W. Zhao, Y. Jain, F. Müller-Plathe, P. Steinmann, S. Pfaller, "Investigating fracture mechanisms in glassy polymers using coupled particle-continuum simulations", Journal of the Mechanics and Physics of Solids, 2024, 105884. DOI: <a title="Persistent link using digital object identifier" href="https://doi.org/10.1016/j.jmps.2024.105884" target="_blank" rel="noreferrer noopener"><span><span>https://doi.org/10.1016/j.jmps.2024.105884</span></span></a></p>
Simulation data for: Semi-continuum modelling of unsaturated porous media flow to explain the Bauters' paradox
<p>This dataset includes the simulation data needed to create the plots for a manuscript: Semi-continuum modelling of unsaturated porous media flow to explain the Bauters' paradox. All data can be reproduced using the code of the semi-continuum model available in https://doi.org/10.5281/zenodo.6837742</p> <p>The readMe file was not included in Version 3 (all simulation data are the same as in version 3).</p>
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