Computational and Experimental Data for Carbon-Nanodomain Formation in Silicon Oxycarbide Glass

This dataset contains recovered computational and experimental data supporting the analysis of temperature-dependent formation of carbon nanodomains in silicon oxycarbide glass in the associated publication in The Journal of Physical Chemistry C: Bernhard M. Kriesche, Felix R. S. Purtscher, Benedikt E. Hörfarter, Teja Stüwe, Victoria Greussing, Bettina Friedel, Engelbert Portenkirchner, and Thomas S. Hofer The Journal of Physical Chemistry C 2025 129 (1), 552-561 DOI: 10.1021/acs.jpcc.4c05132 The upload includes: initial configuration of the MD simulations of the three investigated systems labelled RIC1-3 the utilized ReaxFF force field parameters a set of intermediate configurations for restarting the MD simulations along with the respective LAMMPS input files for the investigated systems labelled RIC1-3 at the considered temperatures of 300, 400, 500, 600, 750 and 100K RDF data extracted from the simulations clustering analysis data Voronoi cell face analysis data powder X-ray diffractograms average coordinaton number distribution data carbon-carbon histogram data average total energy data Since the entire combined trajectories of the MD runs amount to 2.2TB 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/P34233 and DOI 10.55776/P35510. 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.