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We present a Research Software Engineering (RSE) workflow for developing research software in Computational Science and Engineering (CSE) in university research groups. Their members have backgrounds from different scientific disciplines and often no education in RSE. Research software development lasts many years, contrary to team members leaving regularly. Combining and re-using ideas and results from others is a fundamental principle of science. In CSE research software embodies research ideas. As CSE research advances, research software should grow sustainably over the years. To increase the sustainability of research software, our workflow simplifies the investigation and integration of research ideas, ensures reproducibility and new functionality does not impair existing one. These practices speed up research and increase the quality of scientific output. Our CSE-RSE workflow is simple, effective and largely ensures the FAIR principles.The workflow uses established practices and tools, pragmatically adapted for CSE research software: version-control, secondary-data standards, continuous integration and containerization., Versions: v1.0: held at the NFDI4Ing Conference 2022, online, 26-27 October 2022 (Session Research Software), https://nfdi4ing.de/conference v1.1: held at the deRSE23 - Conference for Research Software Engineering in Germany, Paderborn, 20-22 February 2023, https://de-rse23.sciencesconf.org/, {"references":["https://knowledge-base.nfdi4ing.de/"]}

A presentation describing the use of Continuous Integration for scientific (research) software in Computational Science and Engineering. It links to the Knowledge Base (https://knowledge-base.nfdi4ing.de/) wherein this workflow is presented., {"references":["https://knowledge-base.nfdi4ing.de/"]}

A presentation describing the use of Continuous Integration for scientific (research) software in Computational Science and Engineering and the Knowledge Base (https://knowledge-base.nfdi4ing.de/), wherein this workflow is presented, {"references":["https://knowledge-base.nfdi4ing.de/"]}

Input data to run the wetting case studies. The benchmark suite contains four case studies. The first study reports the accuracy of the interface advection near walls. The second case study is the spreading of droplets on a flat and a spherical surface, respectively. Furthermore, a 2D capillary rise benchmark is also included.

Input data to run the wetting case studies. The benchmark suite contains four case studies. The first study reports the accuracy of the interface advection near walls. The second case study is the spreading of droplets on a flat and a spherical surface, respectively. Furthermore, a 2D capillary rise benchmark is also included. The case studies are run with an arbitrary value of slip length and different curvature model (parabolic fit, height function, and RDF) available in the 'TwoPhaseFlow' library.

Slides of a presentation describing the SMCI/A algorithm for the computation of signed distances and volume fractions on unstructured meshes from triangulated surfaces. The slides give a conceptual overview of the algorithm and show some selected results to illustrate its capabilities. A more detailed description is available in form of a preprint which can be found here: https://arxiv.org/abs/2101.08511 . This talk has been given at ProcessNet 2021.

Self-assembled monolayers (SAMs) are formed by the adsorption of organic molecules on metal surfaces and their spontaneous organization into highly ordered two-dimensional structures. The most studied systems are SAMs of organic molecules with sulphur, which are bound to the flat gold surface through Au-S bond. It has recently been found that molecules of aromatic C-nitroso compounds functionalized by a sulfur-containing group form ordered SAMs on the gold (111) surface. Owing to the property of aromatic C-nitroso monomers to dimerize to the corresponding azodioxides, it is also possible to form self-assembled bilayers (SABs) by interactions of nitroso groups exposed at the monolayer interface and free nitroso groups in solution through azodioxy bonds. In order to gain deeper insight into the formation mechanism and growth kinetics of nitroso/azodioxy adlayers, the influence of structural and experimental parameters (adsorption time and concentration of the solution) on the formation of SAMs and SABs of nitrosobenzene derivatives on the gold (111) surface was investigated. For this purpose, three nitrosobenzene derivatives with alkyl chains of different lengths in para-position relative to the nitroso group, ending with thiocyanate headgroups for adsorption on gold (111) surface, were synthesized. Molecular layers were prepared by immersing the gold (111) substrate in a solution of the corresponding nitrosobenzene derivative of known concentration for a defined time. The morphology, structural features and the thickness of the molecular layers of nitrosobenzene derivatives on the gold (111) surface were investigated by atomic force microscopy (AFM) and ellipsometry.

Adsorption of organic molecules on solid surfaces followed by their arrangements into ordered self- assembled monolayers (SAMs) and/or multilayers offers a way for design of functional materials with potential applications in areas such as catalysis, sensing, medicine, molecular electronics, etc. Surface properties of SAMs can be finely tuned by incorporation of different terminal functionalities which can be used to link specific molecules or nanostructures. It is well- known that aromatic C-nitroso compounds can exist as monomers, and Z- and E-azodioxides. Our recent studies indicated that dimerization of aromatic C- nitroso derivatives to azodioxides is also possible at metal-solution interface resulting with formation of self-assembled bilayers (SABs). Here, we wish to gain new insights into the on- surface assembling dynamics of nitrosobenzenes by studying the influence of solution concentration and adsorption time on formation of monolayers and bilayers on an Au(111). For this purpose, two nitrosobenzene derivatives with alkyl chains of different lengths (propyl and hexyl) ending with thiocyanate headgroup for adsorption on gold were synthesized. The growth of monolayers and bilayers of nitrosobenzene derivatives on an Au(111) surface was studied at different solution concentrations and adsorption times by using ellipsometry, atomic force microscopy (AFM) and scanning tunneling microscopy (STM). The obtained results suggest formation of more ordered adlayers and increased tendency towards bilayers at higher solution concentration and longer adsorption times.