Preview

PDF, English - main document Download (1MB) | Lizenz: An interdisciplinary approach to data management by Altschuh, Patrick ; Bräse, Stefan ; Hartmann, Thomas ; Jaeger, Doris ; Jung, Nicole ; Koeppe, Arnd ; Krauss, Peter ; Leister, Carolin ; Nestler, Britta ; Schiefer, Gunther ; Schreiber, Clemens ; Selzer, Michael ; Starman, Martin ; Tosato, Giovanna underlies the terms of Creative Commons Attribution 4.0

Abstract

Many scientific issues involve interdisciplinary approaches that demand scientists with diverse skills and research fields. For the design and fabrication of new materials, this is especially true since new materials with macroscopically observable properties must be proposed based on changes at the molecular level. Research projects of this kind pose particular challenges for efficient execution and documentation, as research data management (RDM) tools usually fit very well to a specific research area, but cannot provide solutions for interdisciplinary topics. In order to guarantee consistent research and its documentation across disciplines, different tools, which may be used in several groups, must be used cooperatively.

In the context of the Science Data Center MoMaF, among other things, strategies are being developed to enable research data management across scales. The RDM tools used for this are Chemotion and Kadi4Mat. The systems cover research at the molecular level (chemotion ELN) as well as simulation activities on the meso- and macroscopic scale (Kadi4Mat), and will be extended within the Science Data Center to enable cooperative use of the systems for work across scales. A first use case shows how Chemotion ELN can be used to document necessary parameters at the molecular level, in order to then be able to manage simulations of phase separation processes on their basis in a further step with the help of Kadi4Mat. For this purpose, the procedure and documentation method of already completed projects were first analysed in order to be able to propose a concept for future processes. Chemotion ELN is used in the presented procedure to document molecular descriptions, the performance of polymerization reactions and their outcome, as well as the properties obtained experimentally and from the literature. Kadi4Mat manages and transfers the parameters from the molecular description as input for mesoscopic simulations that describe the phase separation process in a time-dependent manner. Finally, by applying analysis tools on the time-dependent data via Kadi4Mat, macroscopic properties can be derived across scales as a function of the molecular composition.