DFTB MD Simulation Data of Carbon Dioxide in MOF-5

This dataset contains recovered computational data supporting the analysis of the metal-organic framework material MOF-5 and CO2@MOF-5 systems in the associated publication in The Journal of Physical Chemistry B: "Storage and Diffusion of Carbon Dioxide in the Metal Organic Framework MOF-5 -- A Semi-empirical Molecular Dynamics Study"; Risnita Vicky Listyarini, Jakob Gamper, Thomas S Hofer; The Journal of Physical Chemistry B 2023 127(43) 9378-9389 DOI: 10.1021/acs.jpcb.3c04155 The data includes: initial configurations of the MD simulations of the investigated systems (pristine MOF-5; (CO2)n@MOF-5 with n=1,4,8,12,16) at the different simulation temperatures (248, 273, 298, 323 and 348 K for pristine MOF-5; 298, 323, 348, 373, 398 K for CO2-loaded MOF-5) an extensive set of configurations with data to restart individual MD simulations a complete set of instruction files for the individual MD simulations including simulation settings the utilized parameter files including the definition of molecular builiding units, SHAKE constraint bond lengths and the settings for the DFTB calculations ensemble-averaged X-ray diffraction pattens (Mo-Kalpha radiation) for pristine MOF-5 time-evolution of the lattice parameters of pristine MOF-5 along the isobaric-isothermal MD simulation at different simulation temperatures (248, 273, 298, 323 and 348 K) time-evolution of the system presssure in the NVT-based DFTB MD simulations of pristine MOF-5 Average and standard deviation of the lattice parameters of pristine MOF-5 using the second half of the sampling phase at different simulation temperatures (248, 273, 298, 323 and 348 K) time-evolution of the calculated interaction energy for the CO2@MOF-5 system Mean square displacement plots of (CO2)n@MOF-5 (n=1,4,8,12,16) at different simulation temperatures (298, 323, 348, 373, 398 K) C-C and C-O radial distribution functions of CO2@MOF-5 systems Since the entire combined trajectories of the MD runs amount to >1TB of data, they were not recovered. Reproducibility of the simulations is guaranteed by the collected metadata (i.e. restart and input files along with the forcefield parameters). Published paper figure images and julia plotting scripts are intentionally excluded. The retained reproducibility path is provided by the recovered source data. This research was funded in whole or in part by the Austrian Science Fund (FWF) grant DOI 10.55776/P35427 and the Austrian Federal Ministry of Education, Science and Research through the Austrian Exchange Service OeAD-Gmbh within the framework of the Ernst Mach Grant—ASEA-UNINET (Grant reference: MPC-2022-03940). For open access purposes, the author has applied a CC BY public copyright license to any author accepted manuscript version arising from this submission. The computational results presented have been achieved (in part) using the HPC infrastructure LEO of the University of Innsbruck.