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6 results for “multi-scale simulations”
Data for: Deriving early hydration cement paste phase assemblage, microstructure development and elastic properties using thermodynamic simulation and multi-scale material modeling
<h2>Description</h2> <p>DATA REPOSITORY FOR</p> <p>Title: Deriving early hydration cement paste phase assemblage, microstructure development and elastic properties using thermodynamic simulation and <br> multi-scale material modeling<br>By: Eva Jägle, Jithender J. Timothy, Daniel Jansen, Alisa Machner<br>Accepted by: Cement and Concrete Research</p> <p>This dataset presents the data of the paper 'Deriving early hydration cement paste phase assemblage, microstructure development and elastic properties using thermodynamic simulation and multi-scale material modeling' submitted to and accepted by Cement and Concrete Research. The dataset follows the structure of the paper such that the calculations described therein can be reproduced.</p> <p>Data is available on three types of cement: Two ordinary Portland cements of different grinding fineness (CEM I 42.5 R und CEM I 52.5 R) and one limestone-containing blended cement (CEM II/A-LL 42.5 R). The data refer to the first 24 hours of hydration and temperature conditions of 20°C (for CEM I 42.5 R, CEM I 52.5 R, CEM II/A-LL 42.5 R) and 35°C (for CEM I 52.5 R). All data were retrieved for cement pastes with a water-to-cement ratio of 0.45.</p> <p>The dataset contains raw and processed data from quantitative X-ray diffraction, 5PL cement dissolution fitting, thermodynamic simulation with GEMS, multi-scale material modeling, ultrasonic testing and Vicat penetration tests. The data is mainly available in .xlsx files together with short descriptions in ReadMe.txt files.</p>
Multi-scale simulations for optimizing cancer treatment
<p>The dataset comprises the output of several simulations of a model of tumor growth with different parameter values (10.1101/2021.12.17.473136). The model is a multi-scale agent-based model of a tumor spheroid that is treated with periodic pulses of the cytokine tumor necrosis factor (TNF). The multi-scale model simulates processes including i) the diffusion, uptake, and secretion of molecular entities such as oxygen, or TNF; ii) the mechanical interaction between cells; and iii) cellular processes including cell life cycle, cell death models, signal transduction.</p> <p>The multi-scale model was implemented and simulated using the PhysiBoSS framework (Letort et al. 2019). The dataset corresponds to 425 different simulations launched and automatically tagged as Interesting/Non-Interesting based on the effect of the parameters on the simulation (see README file). Each simulation was tagged by them with the following parameters (in that order):</p> <ul> <li>oxygen_necrotic, oxygen_critical</li> <li>oxygen_no_proliferation</li> <li>oxygen_reference</li> <li>initial_uptake_rate</li> <li>protein_threshold</li> <li>secretion_rate</li> <li>oxygen_concentration</li> <li>tnf_concentration</li> </ul> <p>Details on how these files are built can be found in the <strong>Biological Use Case</strong> output format file (<a href="https://zenodo.org/record/3921049">https://zenodo.org/record/3921049</a>). </p>
trajectories for: Membrane-binding mechanism of the EEA1 FYVE domain revealed by multi-scale molecular dynamics simulations
<p>Coarse-grained trajectories produced and analysed for publication: </p> <p>----------------------</p> <p>Membrane-binding mechanism of the EEA1 FYVE domain revealed by multi-scale molecular dynamics simulations</p> <p>Andreas Haahr Larsen*, Lilya Tata*, Laura John & Mark S.P. Sansom</p> <p>Department of Biochemistry, University of Oxford, Oxford, United Kingdom, OX1 3QU</p> <p>PLOS comp biol (in press) </p> <p>-------------------------</p> <p> </p> <p>** file overview**</p> <p>md_X.xtc: (X=0..14) 15 repeated CG simulations (1500 ns each) of the FYVE domain from EEA1 binding to POPC:POP1 bilayer. The repeats differ in the rotation of the initial frame.<br> </p> <p>final_cg2at_aligned.pdb: initial frame for AT (after CG2AT)</p> <p>prod_cym_cent_repX.xtc (X=1,2,3) 3 repeated AT sims (500 ns each) of the FYVE domain from EEA1 binding to POPC:POP1 bilayer. </p> <p>** scripts for reproduction at GitHub**</p> <p>scripts and files for reproduction are available at: https://github.com/andreashlarsen/Larsen-Tata2021-FYVE</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>
Extreme model exploration of a multi-scale simulation of tumor growth
<p>The dataset comprises the output of several simulations of a model of tumor growth with different parameter values. The model is a multi-scale agent-based model of a tumor spheroid that is treated with periodic pulses of the cytokine tumor necrosis factor (TNF). The multi-scale model simulates processes including i) the diffusion, uptake, and secretion of molecular entities such as oxygen, or TNF; ii) the mechanical interaction between cells; and iii) cellular processes including cell life cycle, cell death models, signal transduction.</p> <p>The multi-scale model was implemented and simulated using the PhysiBoSS framework (Letort et al. 2019). The dataset corresponds to different simulations trajectories obtained for alternative parameter values. The parameter explored are: i) the decay rate of the TNF after it binds the cell; ii) the TNF binding rate; and iii) the TNF secretion rate by NFkB activated cells.</p> <p>The dataset includes 48 different combinations of parameters. Each simulation is stored in a folder instance_[0-9]+ which includes the PhysiBoSS standard output files (<a href="https://github.com/gletort/PhysiBoSS/wiki">https://github.com/gletort/PhysiBoSS/wiki</a>). The root folder also includes other settings, logs, and outputs as well as the binary used to run the simulation.</p>
Multi-scale simulation of flow through a wind farm during a frontal passage event
<p>Animation from a multi-scale simulation of flow through a wind farm showing hub-height wind speed during a frontal passage event. The simulation was performed using the Weather Research and Forecasting (WRF) model using an embedded generalized actuator disk (GAD) wind turbine model. This animation is included as supplementary material for the manuscript "Multi-scale simulation of wind farm performance during a frontal passage" published in<em> <a href="https://www.mdpi.com/2073-4433/11/3/245#">Atmosphere</a></em><a href="https://www.mdpi.com/2073-4433/11/3/245#"> 2020 11(3), 245</a>, Special Issue "Modeling of Atmospheric Boundary Layers at Turbulence-Resolving Grid Spacings." This work was prepared by LLNL under Contract DE-AC52-07NA27344.</p>
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International Brain Laboratory public data
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OpenNeuro
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