This file README.txt was updated on 2022-12-12 by Moon-ki Choi Suggested Citation for dataset: Choi, Moon-ki; Pasetto, Marco; Shen, Zhaoxiang; Tadmor, Ellad; Kamensky, David. (2022). Supporting data for Atomistically-informed continuum modeling and isogeometric analysis of 2D materials over holey substrates. Retrieved from the Data Repository for the University of Minnesota, https://doi.org/10.13020/gfms-wy93. ------------------- GENERAL INFORMATION ------------------- Title of Dataset Supporting data for "Atomistically-informed continuum modeling and isogeometric analysis of 2D materials over holey substrates." Journal of the Mechanics and Physics of Solids 170 (2023): 105100. Author Information: Name: Moon-ki Choi Institution: University of Minnesota Address: Department of Aerospace Engineering and Mechanics, University of Minnesota, Minneapolis, MN 55455 Email: choi0652@umn.edu ORCID: 0000-0003-2887-5880 Name: Marco Pasetto Institution: University of California San Diego Address: Department of Mechanical and Aerospace Engineering, University of California San Diego, La Jolla, CA 92093 Email: pasetto.marc@gmail.com ORCID: Name: Zhaoxiang Shen Institution: University of Luxembourg Address: Department of Engineering, Faculty of Science, Technology and Medicine, University of Luxembourg, Esch-sur-Alzette 4365, Luxembourg Email: zhaoxiang.shen@uni.lu ORCID: 0000-0002-5184-812X Name: Ellad B. Tadmor Institution: University of Minnesota Address: Department of Aerospace Engineering and Mechanics, University of Minnesota, Minneapolis, MN 55455 Email: tadmor@umn.edu ORCID: 0000-0003-3311-6299 Name: David Kamensky Institution: University of California San Diego Address: Department of Mechanical and Aerospace Engineering, University of California San Diego, La Jolla, CA 92093 Email: david.kamensky@gmail.com ORCID: Date of data collection: 20200421-20220714 Geographic location of data collection: University of Minnesota, University of California San Diego, University of Luxembourg. Information about funding sources that supported the collection of the data: Start-up funding from the University of California San Diego, The University of Minnesota MRSEC under Award Number DMR-2011401. ------------------- SHARING/ACCESS INFORMATION ------------------- 1. Licenses/restrictions placed on the data: Attribution-NonCommercial-NoDerivs 3.0 United States 2. Links to publications that cite or use the data: https://doi.org/10.1016/j.jmps.2022.105100 3. Links to other publicly accessible locations of the data: 4. Links/relationships to ancillary data sets: 5. Was data derived from another source? No. 6. Recommended citation for the data: https://doi.org/10.1016/j.jmps.2022.105100 --------------------- DATA & FILE OVERVIEW --------------------- 1. FILE (or DIRECTORY) list A. [DIRECTORY] Uniaxial_strain_test: LAMMPS input script and atomistic structure file of MoS2 layer for tensile test are included. LAMMPS will generate strain-force data. B. [DIRECTORY] Bending_test: LAMMPS input script and atomistic structure file of MoS2 layer for bending test are included. LAMMPS will generate a bent MoS2 layer with incremental deformation. Energy minimization is performed for each step. C. [DIRECTORY] Trench_substrate_new_fix: c++ files for new fix command for LAMMPS are included. The new fix command will add force and energy for MoS2 layer from an interaction with a Si3N4 substrate with a trench. The directory includes README_IMPLEMENTATION file for implementation instruction. D. [DIRECTORY] Circular_substrate_new_fix: c++ files for new fix command for LAMMPS are included. The new fix command will add force and energy for MoS2 layer from an interaction with a Si3N4 substrate with a circular hole. The directory includes README_IMPLEMENTATION file for implementation instruction. E. [DIRECTROY] Figure2: Data and MATLAB file for creating figure 2 in the paper. F. [DIRECTROY] Figure7: Data and MATLAB file for creating figure 7 in the paper. G. [DIRECTROY] Figure9: Data and MATLAB file for creating figure 9 in the paper. H. [DIRECTROY] Figure11: Data and MATLAB file for creating figure 11 in the paper. I. [DIRECTROY] Figure14: Data and MATLAB file for creating figure 14 in the paper. J. [DIRECTROY] Figure15: Data and MATLAB file for creating figure 15 in the paper. K. [DIRECTROY] Figure17: Data and MATLAB file for creating figure 17 in the paper. L. [DIRECTROY] Figure18a: Data and MATLAB file for creating figure 18a in the paper. M. [DIRECTROY] Figure18b: Data and MATLAB file for creating figure 18b in the paper. N. [DIRECTROY] Figure19,21: Data and MATLAB file for creating figure 19 and 21 in the paper. Input variable 'L' can change to generate a figure. O. [DIRECTROY] Figure20: Data and MATLAB file for creating figure 20 in the paper. Input variable 'L' can change to generate a figure. P. [DIRECTROY] Figure22: Data and MATLAB file for creating figure 22 in the paper. 2. Relationship between files: Not applicable. 3. Additional related data collected that was not included in the current data package: No. 4. Are there multiple versions of the dataset? No. -------------------------- METHODOLOGICAL INFORMATION -------------------------- 1. Description of methods used for collection/generation of data: Entire contents of the paper (https://doi.org/10.1016/j.jmps.2022.105100) cover the computational method to generate data. 2. Methods for processing the data: Data was processed with MATLAB 9.12.0.1956245 (R2022a) Update 2 for visualization and properties computation. 3. Instrument- or software-specific information needed to interpret the data: MATLAB 4. Standards and calibration information, if appropriate: No. 5. Environmental/experimental conditions: Continuum model simulations were performed in serial on a laptop with a 2.6 GHz Intel Core i9-11950H processor and 32 GB of RAM. Molecular static simulations were performed using a computing cluster with 24 2.6 GHz AMD Opteron 6344 processor cores on each node. 6. Describe any quality-assurance procedures performed on the data: 7. People involved with sample collection, processing, analysis and/or submission: List people and their role. Moon-ki Choi: Methodology, Software, Validation, Formal analysis, Investigation, Writing – original draft, Writing – review & editing, Visualization. Marco Pasetto: Methodology, Software, Validation, Formal analysis, Investigation, Writing – original draft, Writing – review & editing, Visualization. Zhaoxiang Shen: Methodology, Software, Validation, Formal analysis, Investigation, Data curation, Writing – original draft, Writing – review & editing, Visualization. Ellad B. Tadmor: Conceptualization, Writing – original draft, Writing – review & editing, Supervision, Project administration, Funding acquisition. David Kamensky: Conceptualization, Software, Writing – original draft, Writing – review & editing, Supervision, Project administration. ------------------- Directory Structure ------------------- [ 640] ./ ├── [ 160] Bending_test/ │   ├── [1.6K] MoS.REBO.set5b │   ├── [2.9K] bending.in │   └── [ 30K] relaxed.data ├── [ 224] Circular_substrate_new_fix/ │   ├── [ 163] README_IMPLEMENTATION.txt │   ├── [ 16K] fix_addforcefieldMo.cpp │   ├── [ 21M] fix_addforcefieldMo.h │   ├── [ 16K] fix_addforcefieldS.cpp │   └── [ 21M] fix_addforcefieldS.h ├── [ 288] Figure11/ │   ├── [ 24K] CM_trench_REBO.csv* │   ├── [ 24K] CM_trench_SW.csv* │   ├── [2.1K] MS_trench_REBO.mat* │   ├── [2.1K] MS_trench_SW.mat* │   ├── [4.6K] compare_MDtrench_new.asv* │   ├── [2.4K] monolayer_trench.m* │   └── [ 12K] substrate.csv* ├── [ 160] Figure14/ │   ├── [310K] AFM_data_Si3N4_substrate.mat* │   ├── [1.9M] CM_sub.csv* │   └── [4.1K] comparison_AFM_CM_Si3N4_substrate.m* ├── [ 256] Figure15/ │   ├── [ 24K] CM_REBO.csv* │   ├── [ 24K] CM_SW.csv* │   ├── [2.1K] MS_REBO.mat* │   ├── [2.1K] MS_SW.mat* │   ├── [2.5K] monolayer_circular_substrate.m* │   └── [ 12K] substrate.csv* ├── [ 224] Figure17/ │   ├── [347K] CM_REBO.csv* │   ├── [335K] CM_SW.csv* │   ├── [216K] MS_REBO.mat* │   ├── [210K] MS_SW.mat* │   └── [1.3K] main.m* ├── [ 256] Figure18a/ │   ├── [ 24K] Nel100_A-16_R16_a2_I_D17.46a_na2.csv │   ├── [ 10K] cos_L40_REBO_max_abseig_cross.csv │   ├── [ 10K] cos_L40_SW_max_abseig_cross.csv │   ├── [450K] data_REBO_Mo_K_tensor.mat │   ├── [445K] data_SW_Mo_K_tensor.mat │   └── [1.8K] figure18a.m ├── [ 160] Figure18b/ │   ├── [7.2K] REBO_strain.mat* │   ├── [7.2K] SW_strain.mat* │   └── [1.1K] figure18b.m ├── [ 544] Figure19,21/ │   ├── [ 669] E_plot_array.m │   ├── [1.9M] e_Mo_L340_C0.048_p2_REBO_2D.csv │   ├── [2.3M] e_Mo_L360_C0.047_p2_REBO_2D.csv │   ├── [2.3M] e_Mo_L360_C0.048_p2_REBO_2D.csv │   ├── [1.2M] e_Mo_L370_C0.048_p2_REBO_2D.csv │   ├── [2.4M] e_Mo_L380_C0.048_p2_REBO_2D.csv │   ├── [1.2M] e_Mo_L390_C0.048_p2_REBO_2D.csv │   ├── [2.8M] e_Mo_L400_C0.047_p2_REBO_2D.csv │   ├── [2.8M] e_Mo_L400_C0.048_p2_REBO_2D.csv │   ├── [2.8M] e_Mo_L440_C0.047_p2_REBO_2D.csv │   ├── [2.8M] e_Mo_L440_C0.048_p2_REBO_2D.csv │   ├── [2.8M] e_Mo_L480_C0.047_p2_REBO_2D.csv │   ├── [2.8M] e_Mo_L480_C0.048_p2_REBO_2D.csv │   ├── [2.8M] e_Mo_L520_C0.047_p2_REBO_2D.csv │   └── [2.8M] e_Mo_L520_C0.048_p2_REBO_2D.csv ├── [ 128] Figure2/ │   ├── [164K] AFM_data_Si3N4substrate.mat* │   └── [ 488] AFM_data_Si3N4substrate_fig.m* ├── [ 384] Figure20/ │   ├── [ 729] K_plot_array.m │   ├── [2.0M] cos_L340_REBO_max_abseig.csv │   ├── [2.3M] cos_L360_REBO_max_abseig.csv │   ├── [ 18M] cos_L370_REBO_max_abseig.csv │   ├── [2.5M] cos_L380_REBO_max_abseig.csv │   ├── [ 18M] cos_L390_REBO_max_abseig.csv │   ├── [2.8M] cos_L400_REBO_max_abseig.csv │   ├── [2.8M] cos_L440_REBO_max_abseig.csv