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Jdpd - An open Java Simulation Kernel for Molecular Fragment Dissipative Particle Dynamics (DPD)
Jdpd is an open Java simulation kernel for Molecular Fragment Dissipative Particle Dynamics (DPD) with parallelizable force calculation, efficient caching options and fast property calculations. It is characterized by an interface and factory-pattern driven design for simple code changes and may help to avoid problems of polyglot programming. Detailed input/output communication, parallelization and process control as well as internal logging capabilities for debugging purposes are supported. The kernel may be utilized in different simulation environments ranging from flexible scripting solutions up to fully integrated “all-in-one” simulation systems like MFsim.
Since Jdpd version 1.6.1.0 Jdpd is available in a (basic) double-precision version and a (derived) single-precision version (= JdpdSP) for all numerical calculations, where the single precision version needs about half the memory of the double precision version.
Jdpd uses the Apache Commons Math and Apache Commons RNG libraries and is published as open source under the GNU General Public License version 3. This repository comprises the Java bytecode libraries (including the Apache Commons Math and RNG libraries), the Javadoc HTML documentation and the Netbeans source code packages including Unit tests.
Jdpd has been described in the scientific literature (the final manuscript 2018 - van den Broek - Jdpd - Final Manucsript.pdf is added to the repository) and used for DPD studies (see references below).
See text file JdpdVersionHistory.txt for a version history with more detailed information.
MFsim - An open Java all-in-one rich-client simulation environment for mesoscopic simulation
MFsim is an open Java all-in-one rich-client computing environment for mesoscopic simulation with Jdpd as its default simulation kernel for Molecular Fragment Dissipative Particle Dynamics (DPD). The environment integrates and supports the complete preparation-simulation-evaluation triad of a mesoscopic simulation task. Productive highlights are a SPICES molecular structure editor, a PDB-to-SPICES parser for particle-based peptide/protein representations, a support of polymer definitions, a compartment editor for complex simulation box start configurations, interactive and flexible simulation box views including analytics, simulation movie generation or animated diagrams. As an open project, MFsim enables customized extensions for different fields of research.
MFsim uses several open libraries (see MFSimVersionHistory.txt for details and references below) and is published as open source under the GNU General Public License version 3 (see LICENSE).
MFsim has been described in the scientific literature and used for DPD studies.
Article 134 TFEU
(2023)
Article 135 TFEU
(2023)
Fälle zum Europarecht
(2023)
In this paper, we investigate the influence of different disease groups on the size of different 1 anatomical structures. To this end, we first modify and improve an existing anatomical segmentation 2 model. Then, we use this model to segment 104 anatomical structures from computed tomography 3 (CT) scans and compute their volumes from the segmentation. After correlating the results with each 4 other, we find no new significant correlations. After correlating the volume data with known diseases 5 for each case, we find two weak correlations, one of which has not been described before and for 6 which we present a possible explanation.
n-type silicon modules
(2023)
The photovoltaic industry is facing an exponential growth in the recent years fostered by a dramatic decrease in installation prices. This cost reduction is achieved by means of several mechanisms. First, because of the optimization of the design and installation process of current PV projects, and second, by the optimization, in terms of performance, in the manufacturing techniques and material combinations within the modules, which also has an impact on both, the installation process, and the levelized cost of electricity (LCOE).
One popular trend is to increase the power delivered by photovoltaic modules, either by using larger wafer sizes or by combining more cells within the module unit. This solution means a significant increase in the size of these devices, but it implies an optimization in the design of photovoltaic plants. This results in an installation cost reduction which turns into a decrease in the LCOE.
However, this solution does not represent a breakthrough in addressing the real challenge of the technology which affects the module requirements. The innovation efforts must be focused on improving the modules capability to produce energy without enlarging the harvesting area. This challenge can be faced by approaching some of the module characteristics which are summarized in this chapter.
In this work a mathematical approach to calculate solar panel temperature based on measured irradiance, temperature and wind speed is applied. With the calculated module temperature, the electrical solar module characteristics is determined. A program developed in MatLab App Designer allows to import measurement data from a weather station and calculates the module temperature based on the mathematical NOCT and stationary approach with a time step between the measurements of 5 minutes. Three commercially available solar panels with different cell and interconnection technologies are used for the verification of the established models. The results show a strong correlation between the measured and by the stationary model predicted module temperature with a coefficient of determination R2 close to 1 and a root mean square deviation (RMSE) of ≤ 2.5 K for a time period of three months. Based on the predicted temperature, measured irradiance in module plane and specific module information the program models the electrical data as time series in 5-minute steps. Predicted to measured power for a time period of three months shows a linear correlation with an R2 of 0.99 and a mean absolute error (MAE) of 3.5, 2.7 and 4.8 for module ID 1, 2 and 3. The calculated energy (exemplarily for module ID 2) based on the measured, calculated by the NOCT and stationary model for this time period is 118.4 kWh, resp. 116.7 kWh and 117.8 kWh. This is equivalent to an uncertainty of 1.4% for the NOCT and 0.5% for the stationary model.
Advanced Determination of Temperature Coefficients of Photovoltaic Modules by Field Measurements
(2023)
In this work data from outdoor measurements, acquired over the course of up to three years on commercially available solar panels, is used to determine the temperature coefficients and compare these to the information as stated by the producer in the data sheets. A program developed in MatLab App Designer allows to import the electrical and ambient measurement data. Filter algorithms for solar irradiance narrow the irradiance level down to ~1000 W/m2 before linear regression methods are applied to obtain the temperature coefficients. A repeatability investigation proves the accuracy of the determined temperature coefficients which are in good agreement to the supplier specification if the specified values for power are not larger than -0.3%/K. Further optimization is achieved by applying wind filter techniques and days with clear sky condition. With the big (measurement) data on hand it was possible to determine the change of the temperature coefficients for varying irradiance. As stated in literature we see an increase of the temperature coefficient of voltage and a decline for the temperature coefficient of power with increasing irradiance.
The German supply chain law ( Lieferkettensorgfaltspflichtengesetz, abbreviated: LkSG) which enters into force on 1 January 2023 is part of the developing legal framework for human rights in global supply chains. Like the French vigilance law, it represents a new generation of supply chain laws which impose mandatory human rights due diligence obligations. The LkSG requires enterprises to exercise a number of due diligence obligations – from conducting risk analysis to undertaking preventive measures or remedial actions. The law is based on public enforcement via a competent authority, the Federal Office for Economic Affairs and Export Control (BAFA). The BAFA monitors and enforces compliance with the due diligence obligations. Non-compliant enterprises can be fined with up to 800,000 Euros and, in some cases, up to 2% of the annual turnover. Whilst the LkSG is an important step towards achieving greater corporate sustainability, it also has limitations. It was a political compromise and, as such, it does not include a new civil liability for non-compliance. Moreover, by default, it only applies to the enterprise’s own business area and its direct suppliers, whereas indirect suppliers are only included where the enterprise has substantiated knowledge that an obligation has been violated.
This chapter is a commentary on Principle 20 of the United Nations Guiding Principles on Business and Human Rights (UNGPs). The UNGPs, endorsed by the United Nations Human Rights Council in 2011, are the first universally accepted framework for addressing business responsibilities for human rights. They outline State obligations to protect human rights, businesses’ responsibility to respect human rights, and the importance of both States and businesses offering adequate remedies for human rights breaches.
This chapter is a commentary on Principle 21 of the United Nations Guiding Principles on Business and Human Rights (UNGPs). The UNGPs, endorsed by the United Nations Human Rights Council in 2011, are the first universally accepted framework for addressing business responsibilities for human rights. They outline State obligations to protect human rights, businesses’ responsibility to respect human rights, and the importance of both States and businesses offering adequate remedies for human rights breaches.
The number of publications describing chemical structures has increased steadily over the last decades. However, the majority of published chemical information is currently not available in machine-readable form in public databases. It remains a challenge to automate the process of information extraction in a way that requires less manual intervention - especially the mining of chemical structure depictions. As an open-source platform that leverages recent advancements in deep learning, computer vision, and natural language processing, DECIMER.ai (Deep lEarning for Chemical IMagE Recognition) strives to automatically segment, classify, and translate chemical structure depictions from the printed literature. The segmentation and classification tools are the only openly available packages of their kind, and the optical chemical structure recognition (OCSR) core application yields outstanding performance on all benchmark datasets. The source code, the trained models and the datasets developed in this work have been published under permissive licences. An instance of the DECIMER web application is available at https://decimer.ai.
Wie Datenräume helfen, neue Geschäftsmodelle zu entwickeln : sicher, vertrauenswürdig und dezentral
(2023)
In der heutigen Zeit werden sehr große Datenmengen generiert und verwaltet, dennoch wird der Wert der Daten in Deutschland und Europa noch nicht voll ausgeschöpft. Die gemeinsame Nutzung von Daten kann und soll datengetriebene Anwendungen noch weiter vorantreiben, bei der Erfüllung regulatorischer Anforderungen helfen sowie einen finanziellen Mehrwert für Firmen schaffen. Viele kleine bis mittelständische Unternehmen zögern derzeit jedoch, Daten untereinander auszutauschen, weil sie befürchten, die Hoheit über ihre Daten zu verlieren und nicht wissen, wer Zugriff auf die Daten hat und wofür die Daten verwendet werden.
Dephasing in quantum systems is typically the result of their interaction with environmental degrees of freedom. We investigate within a spin-boson model the influence of a super-Ohmic environment on the dynamics of a quantum two-state system. A super-Ohmic environment thereby models typical bulk phonons which are a common disturbance for solid state quantum systems as, for example, nitrogen-vacancy centers. By applying the numerically exact quasiadiabatic path-integral approach we show that for strong system-bath coupling, pseudocoherent dynamics emerges, i.e., oscillatory dynamics at short times due to slaving of the quantum system to the bath dynamics. We extend the phase diagram known for sub-Ohmic and Ohmic environments into the super-Ohmic regime and observe a pronounced nonmonotonous behavior. Super-Ohmic purely dephasing fluctuations strongly suppress the amplitude of coherent dynamics at very short times with no subsequent further decay at later times. Nevertheless, they render the dynamics overdamped. The corresponding phase separation line shows also a nonmonotonous behavior, very similar to the pseudocoherent dynamics.
Vor vier Jahren betrat die Datenschutz-Grundverordnung (DS-GVO) die Bühne und brachte für Unternehmen und Nutzer gleichermaßen Veränderungen mit sich. Doch gerade im dynamischen Umfeld des Online-Marketings tauchen ständig neue und oft knifflige Fragen auf – Fragen, die nun im Rahmen einer wissenschaftlichen Studie etwas genauer unter die Lupe genommen wurden.