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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.
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.
Mikrostrukturen auf Oberflächen bestimmen häufig deren physikalische Eigenschaften. Die üblichen Methoden zur Herstellung von mikrostrukturierten Oberflächen wie Fotolithografie sind aber teuer und aufwändig. Daher wird schon lange die schnelle und günstige Methode der Abformung genutzt, um Gegenstände mit Mikrostrukturen herzustellen
[1,2]. Zur Nutzung als Positiv für die Abformung können Oberflächen zum Beispiel mit Fotolithografie hergestellt werden, oder es können mikrostrukturierte Objekte aus der Natur verwenden werden. Mittels Fotolithografie können aber keine gewölbten Oberflächen mit Mikrostrukturen versehen werden und mikrostrukturierte Oberflächen aus der Natur sind meist eher klein. In dieser Arbeit wurde daher nach sehr kleinen mikrostrukturierten Objekten gesucht, die nebeneinander auf eine (auch gewölbte) Oberfläche aufgebracht werden können, um diese anschließend abzuformen. Die besten Resultate ergaben mit Bärlappsporen beschichtete Oberflächen als Positive. Replikate dieser Oberflächen zeigen einen um 30° höheren Kontaktwinkel als das unstrukturierte Material.
We propose a quantum-mechanical model to calculate the current through a single molecular junction immersed in a solvent and surrounded by a thin shell of bound water under an applied ac voltage. The solvent plus hydration shell are captured by a dielectric continuum model for which the resulting spectral density is determined. Here the dielectric properties, e.g., the Debye relaxation time and the dielectric constant, of the bulk solvent and the hydration shell as well as the shell thickness directly enter. We determine the charge current through the molecular junction under an ac voltage in the sequential tunneling regime where we solve a quantum master equation by a real-time diagrammatic technique. Interestingly, the Fourier components of the charge current show an exponential-like decline when the hydration shell thickness increases. Finally, we apply our findings to binary solvent mixtures with varying volume fractions and find that the current is highly sensitive to both the hydration shell thickness as well as the volume fraction of the solvent mixture, giving rise to possible applications as shell and concentration sensors on the molecular scale.
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.
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.
At the integration sprint of the E-DRZ consortium in march 2023 we improve the information captured by the human spotter (of the fire brigade) by extending him through a 360° drone. The UAV needs 3 minutes to capture the outdoor scenario and the hall from inside and outside. The hall ist about 70 x 20 meters. When the drone is landed we have all information in 360° degree at 5.7k as you can see it in the video. Furthermore it is a perfect documentation of the deployment scenario. In the next video we will show how to spatial localize the 360° video and how to generate a 3D point cloud from it.
At the integration sprint of the E-DRZ consortium in march 2023 we improve the information captured by the human spotter (of the fire brigade) by extending him through a 360° drone i.e. the DJI Avata with an Insta360 on top of it. The UAV needs 3 minutes to capture the outdoor scenario and the hall from inside and outside. The hall ist about 70 x 20 meters. When the drone is landed we have all information in 360° degree at 5.7k as you can see it in the video. Furthermore it is a perfect documentation of the deployment scenario. In the next video we will show how to spatial localize the 360° video and how to generate a 3D point cloud from it.
Gaussian Splatting: 3D Reconstruction of a Chemical Company After a Tank Explosion in Kempen 8/2023
(2023)
The video showcases a 3D model of a chemical company following a tank explosion that occurred on August 17, 2023, in Kempen computed with the gaussian splatting algorithm. Captured by a compact mini drone measuring 18cm x 18cm and equipped with a 360° camera, these images offer an intricate perspective of the aftermath. The computation need 29 minutes and uses 2770 images (~350 equirectangular images). After a comprehensive aerial survey and inspection of the 360° images taken within the facility, authorities confirmed that it was safe for the evacuated residents to return to their homes. See also:
https://www1.wdr.de/fernsehen/aktuelle-stunde/alle-videos/video-grosser-chemieunfall-in-kempen-100.html
Fälle zum Europarecht
(2023)
Sowohl im Online-, aber auch im stationären Handel sind schon etliche innovative immersive Anwendungen entstanden, die neue kognitive und affektive Interaktions- und Informationsmöglichkeiten bieten. In den Bereichen Kunst, Immobilien, Architektur, Gaming, Fashion, Stadtplanung und -führungen finden sich ebenfalls mehr und mehr AR/VR Anwendungen. In diesem Beitrag wird nach einer Sichtung ausgewählter immersiver Projekte ein Konzept zur Nutzung von AR bzw. VR für Leerstände in einer ehemals attraktiven Einkaufsmeile in Gelsenkirchen vorgestellt.
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.
Viele Unternehmen beginnen damit, Standards "wild" umzusetzen oder verschiedene Sicherheitsprodukte zu kaufen. Cybersicherheit muss aber auf einem soliden Fundament stehen. Dazu sollten die Verantwortlichen die eigenen Organisationsstrukturen kennen und die drei Schlüsselfaktoren Menschen, Prozesse und Technologie sorgfältig ausbalancieren.
Problem
- How to effectively use aerial robots to support rescue forces?
- How to achieve good flight characteristics and long flight times?
- How to enable simple and intuitive control?
- How to efficiently record image data of the environment?
- How to generate flight and image data for rescue forces?
Implementation:
The flying robot was designed in Autodesk Fusion360. In order to achieve high stability as well as low weight, the frame was milled from carbon. Mounts such as for GPS and 360° camera were 3D printed. A special feature is that the flying robot is not visible in the panoramic view of the 360° camera. The flight controller of the robot was set up using Ardupilot. The communication with the robot is done via MAVLink (UDP).To support different platforms, a software was realized as a web application. The front end was created using HTML, CSS and Javascript.
The back end is based on Flask-Socket-IO (Python). For the intelligent recognition of motor vehicles a micro controller with an integrated camera is used. For the post-processing of flight and video data a pipeline was implemented for automation.
This video features a flight test conducted in our robotics lab, showcasing a custom-built thermal camera drone. We've enhanced a DJI Avata with a specialized thermal camera system. With its compact dimensions measuring 18 x 18 x 17 cm, this drone is designed to navigate and provide critical thermal information within post-fire or post-explosion environments. For more insights, be sure to check out our previous videos on this channel.
Dem Thema Nachhaltigkeit kommt zunehmend eine größere Bedeutung zu. Dies liegt nicht zuletzt daran, dass die Pflicht, einen Nachhaltigkeitsbericht zu erstellen, mit dem Jahr 2024 auch auf viele kleine und mittlere Unternehmen ausgeweitet wird. Bislang trifft dies überwiegend auf große Unternehmen zu, welche in der Regel strukturell und hinsichtlich Software sehr gut für die Bewältigung dieser Aufgabe aufgestellt sind. Anders verhält es sich jedoch bei KMU, denn in diesen fehlen meist personelle und finanzielle Ressourcen sowie geeignete softwaretechnische Unterstützungswerkzeuge. In diesem Beitrag werden die Ergebnisse einer Studie der Westfälischen Hochschule vorgestellt, die sich auf das Nachhaltigkeitsreporting von KMU fokussiert. Darüber hinaus werden Herausforderungen aus Informationssicht erläutert und mögliche Unterstützungsbedarfe für KMU diskutiert. Ein Überblick über zukünftige Ansatzpunkte und eine abschließende Diskussion runden den Artikel ab.
Die neue Aufgabe der internen Kommunikation: schwierige Unternehmenspersönlichkeiten erkennen
(2023)
Design and Development of a Bioreactor System for Mechanical Stimulation of Musculoskeletal Tissue
(2023)
We report on the development of a bioreactor system for mechanical stimulation of musculoskeletal tissues. The ultimate object is to improve the quality of medical treatment following injuries of the enthesis tissue. To this end, the tissue formation process through the effect of mechanical stimulation is investigated. A six-well system was designed, 3D printed and tested. An integrated actuator creates strain by applying a force. A contactless position sensor monitors the travels. An electronic circuit controls the bioreactor using a microcontroller. An IoT platform connects the microcontroller to a smartphone, enabling the user to alter variables, trigger actions and monitor the system. The system was stabilised by implementing two PID controllers and safety measures. The results show that the bioreactor design is suited to execute mechanical stimulation and to investigate the tissue formation and regeneration process …
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.
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.
Durch den digitalen Wandel haben Kommunen neue Entwicklungsmöglichkeiten im Bereich der Smart City. Diese Arbeit stellt eine Übersicht darüber dar, wie mithilfe von IoT, Big Data, Datenbanken, Digitalen Zwillingen und weiteren Technologien, eine Mikroklima-Analyse und Steuerung ermöglicht werden kann.
The dataset is used for 3D environment modeling, i.e. for the generation of dense 3D point clouds and 3D models with PatchMatch algorithm and neural networks. Difficult for the modeling algorithm are the reflections of rain, water and snow, as well as windows and vehicle surface. In addition, lighting conditions are constantly changing.
This paper presents a pragmatic approach for stepwise introduction of peer assessment elements in undergraduate programming classes, discusses some lessons learned so far and directions for further work. Students are invited to challenge their peers with their own programming exercises to be submitted through Moodle and evaluated by other students according to a predefined rubric and supervised by teaching assistants. Preliminary results show an increased activation and motivation of students leading to a better performance in the final programming exams.
Biomechanische Untersuchungen zum Öffnungsmechanismus von verholzten Früchten der Gattung Hakea
(2023)
Die Arten H. sericea und H. salicifolia (Proteaceae) sind in Australien heimisch. Ihr natürlicher Lebensraum ist trocken und nährstoffarm, und sie sind regelmäßig Buschbränden ausgesetzt. Durch den Feuchtigkeitsverlust “schrumpft“ die Frucht und öffnet sich, wobei zwei Samen freigesetzt werden. Diese Arbeit vergleicht das Öffnungsverhalten von manipulierten Früchten, das Schwindmaß, die Öffnungskraft, den Elastizitätsmodul und die Druckfestigkeit der beiden Arten und untersucht den Einfluss verschiedener Gewebe auf die Öffnung. Es wird festgestellt, dass das Mesokarp hauptsächlich für das anisotrope Schwindverhalten verantwortlich ist.