1. ABOUT THE DATASET -------------------- Title: Dataset from Dataset from Electron Transparent Nanotubes Reveal Crystallization Pathways in Confinement Creators: Johanna M. Galloway[1], Zabeada P. Aslam[2], Stephen R. Yeandel[3], Alexander Kulak[1], Martha Ilett[2], Yi-Yeoun Kim[1], Angela Bejarano-Villafuerte[1], Boaz Pokroy[4], Rik M. Drummond-Brydson[2], Colin L. Freeman[3], John H. Harding[3], Nikil Kapur[5], Fiona C. Meldrum[1] Organisations: [1] School of Chemistry, University of Leeds, Leeds, LS2 9JT, UK. [2] Institute for Materials Research, School of Chemical and Process Engineering, University of Leeds, Leeds, LS2 9JT, UK. [3] Department of Materials Science and Engineering, Sir Robert Hadfield Building, Mappin Street, Sheffield, S1School of Mechanical Engineering, University of Leeds, Leeds, LS2 9JT, UK. 3JD, UK. [4] Department of Materials Science and Engineering, Technion─Israel Institute of Technology, Haifa 3200003, Israel [5] School of Mechanical Engineering, University of Leeds, Leeds, LS2 9JT, UK. Rights-holder:Unless otherwise stated, Copyright 2023 University of Leeds Publication Year: 2023 Description: Data includes characterisation of calcium sulfate crystals formed in confinment inside nanopores. Bulk material analysis with powder X-ray diffraction and Raman. Imaging of samples using scanning electron microscopy and transmission electron microscopy. Nanaoscale elemental analyisis using energy dispersive X-ray and nanoscale materials analysis from selected area electron diffraction. These experimental data are supported by molecular dynamics simulations of water approaching and moving within bassanite crystal structures and COMSOL flux modelling of material movement to a crystal forming within a confined pore. Cite as: Johanna M Galloway, Zabeada P Aslam, Stephen R Yeandel, Alexander Kulak, Martha Ilett, Yi-Yeoun Kim, Angela Bejarano-Villafuerte, Boaz Pokroy, Rik M Drummond-Brydson, Colin L Freeman, John H. Harding, Nikil Kapur, Fiona C Meldrum (2022): Dataset from Electron Transparent Nanotubes Reveal Crystallization Pathways in Confinement. [Dataset]. https://doi.org/10.5518/1265 Related publication: J.M. Galloway, Z.P. Aslam, S.R. Yeandel, A. Kulak, M. Ilett, Y.-Y. Kim, A. Bejarano-Villafuerte, B. Pokroy, R. M. Drummond-Brydson, C.L. Freeman, J.H. Harding, N. Kapur, F.C. Meldrum, Electron Transparent Nanotubes Reveal Crystallization Pathways in Confinement, Adv. Funct. Mater., 2023 (DOI: 10.1039/D3SC00869J) Contact: f.meldrum@leeds.ac.uk; j.m.galloway@leeds.ac.uk 2. TERMS OF USE --------------- Copyright 2023 University of Leeds. Unless otherwise stated, this dataset is licensed under a Creative Commons Attribution 4.0 International Licence: https://creativecommons.org/licenses/by/4.0/. 3. PROJECT AND FUNDING INFORMATION ---------------------------------- Title: Dynamin Dates: 01/09/2018 - 31/08/2024 Funding organisation: ERC Grant no.:788968 Title: Crystallisation in the real world Dates: 01/03/2018 - 29/02/2024 Funding organisation: EPSRC Grant no.:EP/R018820/1 Title: Scientific Computing Research Technology Platform Dates: 01/11/2020 - 31/11/2024 Funding organisation: EPSRC Grant no.:EP/T022108/1 4. CONTENTS ----------- File listing /main_figures/F1/ image F1b_SEM_200nm_noTiO2.png /main_figures/F1/ diffraction F1c_pXRD_200nm_noTiO2.xlsx /main_figures/F1/ Raman F1d_Raman.xlsx /main_figures/F1/ image F1e_TEM_200nm_noTiO2.png /main_figures/F1/ image F1f_SAED_200nm_noTiO2.png /main_figures/F2/ image F2a_SAED_100nm_noTiO2.png /main_figures/F2/ image F2a_TEM_100nm_noTiO2.png /main_figures/F2/ image F2b_SAED_50nm_noTiO2.png /main_figures/F2/ image F2b_TEM_50nm_noTiO2.png /main_figures/F2/ image F2c_SAED_25nm_noTiO2.png /main_figures/F2/ image F2c_TEM_25nm_noTiO2.png /main_figures/F3/ image F3a_SEM_unmin_200nm.png /main_figures/F3/ diffraction F3b_pXRD_200nm_TiO2_unmineralised.xlsx /main_figures/F3/ image F3c_TEM_unmin_200nm_TiO2.png /main_figures/F3/ image F3d_SAED_unmin_200nm_TiO2.png /main_figures/F3/ image F3e_SEM_min_200nm_TiO2.png /main_figures/F3/ diffraction F3f_pXRD_200nm_TiO2.xlsx /main_figures/F4_S13/ image S13a_SAED_200nm_TiO2.png /main_figures/F4_S13/ image S13a_TEM_200nm_TiO2.png /main_figures/F4_S13/ image S13b_SAED_100nm_TiO2.png /main_figures/F4_S13/ image S13b_TEM_100nm_TiO2.png /main_figures/F4_S13/ image S13c_SAED_50nm_TiO2.png /main_figures/F4_S13/ image S13c_TEM_50nm_TiO2.png /main_figures/F4_S13/ image S13d_SAED_25nm_TiO2.png /main_figures/F4_S13/ image S13d_TEM_25nm_TiO2.png /main_figures/F4_S13/ image S13e_SAED_10nm_TiO2.png /main_figures/F4_S13/ image S13e_TEM_10nm_TiO2.png /main_figures/F5_S18/ image S18a_SAED_bottom_right_200nm_1hr.png /main_figures/F5_S18/ image S18a_SAED_top_right_200nm_1hr.png /main_figures/F5_S18/ image S18a_TEM_200nm_1hr.png /main_figures/F5_S18/ image S18b_SAED_bottom_center_200nm_1hr.png /main_figures/F5_S18/ image S18b_SAED_bottom_lef_200nm_1hr.png /main_figures/F5_S18/ image S18b_SAED_center_right_200nm_1hr.png /main_figures/F5_S18/ image S18b_SAED_top_right_200nm_1hr.png /main_figures/F5_S18/ image S18b_TEM_200nm_1hr.png /main_figures/F6/ image F6a_SAED_50nm_noTiO2_days.png /main_figures/F6/ image F6a_TEM_50nm_noTiO2_days.png /main_figures/F6/ image F6b_SAED_50nm_noTiO2_months.png /main_figures/F6/ image F6b_TEM_50nm_noTiO2_months.png /main_figures/F6/ image F6c_SAED_50nm_TiO2_days.png /main_figures/F6/ image F6c_TEM_50nm_TiO2_days.png /main_figures/F6/ image F6d_SAED_50nm_TiO2_months.png /main_figures/F6/ image F6d_TEM_50nm_TiO2_months.png /main_figures/F7/ free energy calculations of water F7c_slab_data.txt /main_figures/F7/ free energy calculations of water F7d_interstitial_data.txt /main_figures/F7/ COMSOL flux output F8_flux_relative_Graphs.xlsx /suppl_figures/S1/ image S1a_SEM_bulk.png /suppl_figures/S1/ diffraction S1b_pXRD_bulk.xlsx /suppl_figures/S1/ image S1c_TEM_bulk.png /suppl_figures/S1/ image S1d_SAED_bulk.png /suppl_figures/S2/ Raman S2_Raman.xlsx /suppl_figures/S3/ image S3a_SAED_50eA2.png /suppl_figures/S3/ image S3a_TEM_50eA2.png /suppl_figures/S3/ image S3b_SAED_intense.png /suppl_figures/S3/ image S3b_TEM_intense.png /suppl_figures/S3/ image S3c_SAED_longhigh.png /suppl_figures/S3/ image S3c_TEM_longhigh.png /suppl_figures/S4/ image S4a_SEM_200nm_noTiO2_highmag.png /suppl_figures/S4/ image S4a_SEM_200nm_noTiO2_lowmag.png /suppl_figures/S4/ image S4b_SEM_100nm_noTiO2_highmag.png /suppl_figures/S4/ image S4b_SEM_100nm_noTiO2_lowmag.png /suppl_figures/S4/ image S4c_SEM_50nm_noTiO2_highmag.png /suppl_figures/S4/ image S4c_SEM_50nm_noTiO2_lowmag.png /suppl_figures/S4/ image S4d_SEM_25nm_noTiO2_highmag.png /suppl_figures/S4/ image S4d_SEM_25nm_noTiO2_lowmag.png /suppl_figures/S5/ image S5a_SEM_10nm_noTiO2 /suppl_figures/S5/ image S5b_TEM_10nm_TiO2 /suppl_figures/S6/ image S6a_SAED_bassanitebulk_3days1.png /suppl_figures/S6/ image S6a_TEM_bassanitebulk_3days1.png /suppl_figures/S6/ image S6b_SAED_bassanitebulk_3days2.png /suppl_figures/S6/ image S6b_TEM_bassanitebulk_3days2.png /suppl_figures/S6/ image S6c_SAED_bassanitebulk_18mnth1.png /suppl_figures/S6/ image S6c_TEM_bassanitebulk_18mnth1.png /suppl_figures/S6/ image S6d_SAED_bassanitebulk_18mnth2.png /suppl_figures/S6/ image S6d_TEM_bassanitebulk_18mnth2.png /suppl_figures/S7/ image S7a_bulk_bassanite_end.png /suppl_figures/S7/ image S7a_bulk_bassanite_side.png /suppl_figures/S7/ image S7b_confined_bassanite_end.png /suppl_figures/S7/ image S7b_confined_bassanite_side.png /suppl_figures/S8/ image S8_TEM_200cycles_25nm_TiO2.png /suppl_figures/S9/ image S9a_SEM_highmag_200nm_TiO2_empty.png /suppl_figures/S9/ image S9a_SEM_lowmag_200nm_TiO2_empty.png /suppl_figures/S9/ image S9b_SEM_highmag_100nm_TiO2_empty.png /suppl_figures/S9/ image S9b_SEM_lowmag_100nm_TiO2_empty.png /suppl_figures/S9/ image S9c_SEM_highmag_50nm_TiO2_empty.png /suppl_figures/S9/ image S9c_SEM_lowmag_50nm_TiO2_empty.png /suppl_figures/S9/ image S9d_SEM_highmag_25nm_TiO2_empty.png /suppl_figures/S9/ image S9d_SEM_lowmag_25nm_TiO2_empty.png /suppl_figures/S10/ image S10a_SAED_200nm_TiO2_empty.png /suppl_figures/S10/ image S10a_TEM_highmag_200nm_TiO2_empty.png /suppl_figures/S10/ image S10a_TEM_lowmag_200nm_TiO2_empty.png /suppl_figures/S10/ image S10b_SAED_100nm_TiO2_empty.png /suppl_figures/S10/ image S10b_TEM_highmag_100nm_TiO2_empty.png /suppl_figures/S10/ image S10b_TEM_lowmag_100nm_TiO2_empty.png /suppl_figures/S10/ image S10c_SAED_50nm_TiO2_empty.png /suppl_figures/S10/ image S10c_TEM_highmag_50nm_TiO2_empty.png /suppl_figures/S10/ image S10c_TEM_lowmag_50nm_TiO2_empty.png /suppl_figures/S10/ image S10d_SAED_25nm_TiO2_empty.png /suppl_figures/S10/ image S10d_TEM_highmag_25nm_TiO2_empty.png /suppl_figures/S10/ image S10d_TEM_lowmag_25nm_TiO2_empty.png /suppl_figures/S10/ image S10e_SAED_10nm_TiO2_empty.png /suppl_figures/S10/ image S10e_TEM_highmag_10nm_TiO2_empty.png /suppl_figures/S10/ image S10e_TEM_lowmag_10nm_TiO2_empty.png /suppl_figures/S11/ image S11a_SEM_highmag_200nm_TiO2.png /suppl_figures/S11/ image S11a_SEM_lowmag_200nm_TiO2.png /suppl_figures/S11/ image S11b_SEM_highmag_100nm_TiO2.png /suppl_figures/S11/ image S11b_SEM_lowmag_100nm_TiO2.png /suppl_figures/S11/ image S11c_SEM_highmag_50nm_TiO2.png /suppl_figures/S11/ image S11c_SEM_lowmag_50nm_TiO2.png /suppl_figures/S11/ image S11d_SEM_highmag_25nm_TiO2.png /suppl_figures/S11/ image S11d_SEM_lowmag_25nm_TiO2.png /suppl_figures/S12/ image S12a_EDX_200nm_TiO2.png /suppl_figures/S12/ image S12b_EDX_100nm_TiO2.png /suppl_figures/S12/ image S12c_EDX_50nm_TiO2.png /suppl_figures/S12/ image S12d_EDX_25nm_TiO2.png /suppl_figures/S13/ multiple see /main_figures/F4/ /suppl_figures/S14/ image S14a_SEM_TiO2_50nm_1hr.png /suppl_figures/S14/ image S14b_SEM_TiO2_50nm_4hr.png /suppl_figures/S14/ image S14c_SEM_TiO2_50nm_16hr.png /suppl_figures/S14/ image S14d_SEM_TiO2_100nm_1hr.png /suppl_figures/S14/ image S14e_SEM_TiO2_100nm_4hr.png /suppl_figures/S14/ image S14f_SEM_TiO2_100nm_16hr.png /suppl_figures/S14/ image S14g_SEM_TiO2_200nm_1hr.png /suppl_figures/S14/ image S14h_SEM_TiO2_200nm_4hr.png /suppl_figures/S14/ image S14i_SEM_TiO2_200nm_16hr.png /suppl_figures/S14/ length measurements S14j_length_measurements.xlsx /suppl_figures/S15/ image S15a_SAED_200nm_TiO2_1hr.png /suppl_figures/S15/ image S15a_TEM_200nm_TiO2_1hr.png /suppl_figures/S15/ image S15_SAED_200nm_TiO2_4hr.png /suppl_figures/S15/ image S15b_TEM_200nm_TiO2_4hr.png /suppl_figures/S15/ image S15c_SAED_200nm_TiO2_16hr_bottom_left.png /suppl_figures/S15/ image S15c_SAED_200nm_TiO2_16hr_bottom_right.png /suppl_figures/S15/ image S15c_SAED_200nm_TiO2_16hr_center_left.png /suppl_figures/S15/ image S15c_SAED_200nm_TiO2_16hr_center_right.png /suppl_figures/S15/ image S15c_SAED_200nm_TiO2_16hr_top_left.png /suppl_figures/S15/ image S15c_SAED_200nm_TiO2_16hr_top_right.png /suppl_figures/S15/ image S15c_TEM_200nm_TiO2_16hr.png /suppl_figures/S16/ image S16a_SAED_100nm_TiO2_1hr.png /suppl_figures/S16/ image S16a_TEM_100nm_TiO2_1hr.png /suppl_figures/S16/ image S16b_SAED_100nm_TiO2_4hr.png /suppl_figures/S16/ image S16b_TEM_100nm_TiO2_4hr.png /suppl_figures/S16/ image S16c_SAED_100nm_TiO2_16hr_bottom.png /suppl_figures/S16/ image S16c_SAED_100nm_TiO2_16hr_top.png /suppl_figures/S16/ image S16c_TEM_100nm_TiO2_16hr.png /suppl_figures/S17/ image S17a_SAED_50nm_TiO2_1hr.png /suppl_figures/S17/ image S17a_TEM_50nm_TiO2_1hr.png /suppl_figures/S17/ image S17b_SAED_50nm_TiO2_4hr.png /suppl_figures/S17/ image S17b_TEM_100nm_TiO2_4hr.png /suppl_figures/S17/ image S17c_SAED_50nm_TiO2_16hr_center.png /suppl_figures/S17/ image S17c_SAED_50nm_TiO2_16hr_left.png /suppl_figures/S17/ image S17c_SAED_50nm_TiO2_16hr_right.png /suppl_figures/S17/ image S17c_TEM_100nm_TiO2_16hr.png /suppl_figures/S18/ multiple see /main_figures/F5/ /suppl_figures/S19/ image S19a_SAED_100nm_noTiO2_days.png /suppl_figures/S19/ image S19a_TEM_100nm_noTiO2_days.png /suppl_figures/S19/ image S19b_SAED_100nm_noTiO2_months.png /suppl_figures/S19/ image S19b_TEM_100nm_noTiO2_months.png /suppl_figures/S19/ image S19c_SAED_100nm_TiO2_days.png /suppl_figures/S19/ image S19c_TEM_100nm_TiO2_days.png /suppl_figures/S19/ image S19d_SAED_100nm_TiO2_months.png /suppl_figures/S19/ image S19d_TEM_100nm_TiO2_months.png /suppl_figures/S20/ image S20a_SAED_25nm_noTiO2_days.png /suppl_figures/S20/ image S20a_TEM_25nm_noTiO2_days.png /suppl_figures/S20/ image S20b_SAED_25nm_noTiO2_months.png /suppl_figures/S20/ image S20b_TEM_25nm_noTiO2_months.png /suppl_figures/S20/ image S20c_FFT_25nm_TiO2_days.png /suppl_figures/S20/ image S20c_TEM_25nm_TiO2_days.png /suppl_figures/S20/ image S20c_TEM_highmag_25nm_TiO2_days.png /suppl_figures/S20/ image S20d_SAED_25nm_TiO2_months.png /suppl_figures/S20/ image S20d_TEM_100nm_TiO2_months.png /suppl_figures/S21/ free energy calculations of water S21a_vacant_channel_data.txt /suppl_figures/S21/ free energy calculations of water S21b_frenkel_data.txt /suppl_figures/S21/ free energy calculations of water S21c_vacancy_data.txt /suppl_figures/S22/ free energy calculations of water S22a_water_in_05bassanite.png /suppl_figures/S22/ free energy calculations of water S22b_water_in_0625bassanite.png /suppl_figures/S22/ free energy calculations of water S22c_water_in_globalmin.png /suppl_figures/S22/ free energy calculations of water S22d_water_in_2ndmin.png /suppl_figures/S22/ free energy calculations of water S22e_water_in_3rdmin.png /suppl_figures/S22/example_script scripts for calculating free energy of water in bassanite data.lmp /suppl_figures/S22/example_script scripts for calculating free energy of water in bassanite input.lmp /suppl_figures/S22/example_script scripts for calculating free energy of water in bassanite pmf.lmp /suppl_figures/S22/example_script scripts for calculating free energy of water in bassanite README.txt pXRD - Bruker‐AXS Commander and EVA software, OriginPro ver. 2018 Raman - LabSpec 6, OriginPro ver. 2018 images - Gatan Microscopy Suite Digital Micrograph version 3.30.2016.0 and Fiji version 1.151n_x64-x86 of imageJ2 SAED - CrystalMaker® ver. 9.2.9f1 and SingleCrystalTM ver 2.3.3 Computational MD - METADISE code, LAMMPS code, NVT ensemble using a Langevin thermostat Computational COMSOL - COMSOL Multiphysics (ver. 5.5) 5. METHODS ---------- Details in supplementary information in associated publication: J.M. Galloway, Z.P. Aslam, S.R. Yeandel, A. Kulak, M. Ilett, Y.-Y. Kim, A. Bejarano-Villafuerte, B. Pokroy, R. M. Drummond-Brydson, C.L. Freeman, J.H. Harding, N. Kapur, F.C. Meldrum, Electron Transparent Nanotubes Reveal Crystallization Pathways in Confinement, Adv. Funct. Mater., 2023 (DOI: 10.1039/D3SC00869J)