| Resumen: |
The goal of the CHAOS project is to generate new insights into the role of available transition metals in the interstellar medium as potential catalysts, using computational chemistry methods. This research will provide novel data, including the structures of newly developed grain models, unexplored synthetic pathways for molecule formation, and the associated structures, energetics, and dynamics. The project integrates a variety of simulation approaches, producing data in diverse formats. Dataset sizes will vary significantly depending on the simulation source, ranging from a few megabytes to several hundred gigabytes, with the total data volume expected to remain under 1 terabyte. The data generated from computer simulations primarily consist of output files from various computational chemistry programs and packages. Some of these are commercial, such as Gaussian, CRYSTAL17, and VASP, while others are open-source, including CP2K, QuantumESPRESSO, ORCA, and XTB. The file formats and extensions are widely recognized within the computational chemistry community and can be accessed using any standard text editor, such as vi for Linux or the default text editors for macOS and Windows operating systems. Related to exsitant data, it will not be used any research data because there is no data available that answers our research questions. The new data will complement existing literature, offering fresh insights for the astrochemical, astronomical, and computational chemistry communities. Internally, we will reuse data across various work packages (WPs); for example, newly developed grain structures will be utilized in reactivity simulations. All data are intended for long-term use and can serve as a valuable starting point for other research organizations pursuing different objectives beyond the scope of CHAOS. The computational data will be particularly useful to researchers in the gas-grain interaction fields, such as surface scientists, chemical physicists, and astrochemical modelers. |
visitante ::
identificación
(Universitat Autònoma de Barcelona)
