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Recent Submissions

Now showing 1 - 20 of 397
  • Ready-to-use data for two large NMR chemical shift benchmarks (NS372 and TM70)

    This directory contains the input structures (in Cartesian coordinates) and molecular charges for the molecules contained in the NS372 main-group NMR shielding/shift benchmark (An extended benchmark set of main-group nuclear shielding constants and its use to evaluate DFT methods C. J. Schattenberg, M. Kaupp J. Chem. Theory Comput. 2021, 17, 7602-7621. DOI: 10.1021/acs.jctc.1c00919) and for the TM70 benchmark set of 3d transition-metal NMR shifts (Systematic evaluation of modern density functional methods for the computation of NMR shifts of 3d transition-metal nuclei C. J. Schattenberg, M. Lehmann, M. Bühl, M. Kaupp J. Chem. Theory Comput. 2022, 18, 273-292. DOI: 10.1021/acs.jctc.1c00964.). With these structures and charges, researchers can set up their own benchmarking of quantum-chemical methods with their code and methods of choice.
  • SwarmViz

    A simple GUI-based visualization tool for movement data of Swarms. Interactively visualize tracking or simulated data of collective movement while monitoring an array of useful metrics. Includes a hierarchical clustering based on distance and orientation as and supports both automatic playback and scrubbing through the time steps. All calculated data can be exported into modern file formats for further analysis. We provide compiled binaries for macOS (x86), Linux (tested on Ubuntu and Arch) and Windows (tested on 10 and 11), as well as the source code repository. For additional information and usage instructions see the README.md in the compressed repository or the public repository at github.com/nealmckee/swarmviz.
  • Time-resolved magnetic small angle X-ray scattering using a laser-driven plasma source

    Magnetic small-angle X-ray scattering (mSAXS) in the soft X-ray range is a powerful tool for studying magnetism on its intrinsic time and length scales of picoseconds and nanometers. However, until now this technique has exclusively been available at large-scale facilities. Availability has also been limited by the short pulse durations required for pump-probe experiments, making investigations challenging. In this thesis, I present the investigations on time-resolved, temperature- and magnetic-field dependence of magnetic domain dynamics at the iron L3- and gadolinium M5-edge of a [Gd(0.5)/Fe(0.4)]116 multilayer system. Utilizing a laboratory-based laser-driven plasma source providing sub-10 ps soft X-ray pulses, this thesis achieves two notable advances. Firstly, it enables time-resolved mSAXS experiments and investigations into ultrafast demagnetization dynamics within a laboratory setting, by exploiting specific absorption edges. Secondly, it offers a means of investigating magnetic nanostructures at low temperatures with picosecond time resolution in a laboratory environment. The objective of this thesis is to examine the relationship between laser-driven dynamics and the temperature-dependent ground state of the material. At the same time, the static and time-resolved experiments performed serve to demonstrate the performance of the source, with a focus on the demagnetization dynamics. Static, field-dependent observations include changes in domain growth and periodicity when transitioning from antiferromagnetic (AFM)-aligned domains to ferromagnetic (FM) saturation. Furthermore, a reduction in domain periodicity was observed as the temperature decreased. This phenomenon is attributed to the temperature-dependent ground-state magnetization of the sample. The time-resolved experiments reveal variations in demagnetization amplitudes and remagnetization time constants between Gd and Fe. Furthermore, a temperature dependent deformation of the domain is identified upon photoexcitation. This is characterized by decreasing domain periodicities at low temperatures and small delays, contrasting with increasing domain periodicities at high temperatures and low delays. At high delays, the domains exhibit larger periodicities at all temperatures. To my knowledge, this phenomenon has been observed for the first time, and a theoretical model describing the dynamics is beyond the scope of this thesis. These results demonstrate the dependence of the demagnetization dynamics of the material on the magnetic ground state. They also break ground for studying ultrafast and temperature-dependent material dynamics in a flexible laboratory environment.
  • Supplementary Data - Carbon Balance Calculations for Schumacher Quartier in Tegel, Berlin

    This dataset is the result of a research project at the Technical University of Berlin, Department of Urban Ecosystem Sciences, in cooperation with Tegel Projekt GmbH. The study focuses on the carbon balance of building materials. The dataset contains material specifications such as carbon content, global warming potential and weight contribution for four wood-based and two mineral-based typologies. Values are collected through literature research. The dataset is based on a potential building for the Schumacher Quartier in Tegel, Berlin. It provides insights into the carbon emissions and storage capacities of building typologies and their materials. It allows for a clearer examination of the impact of buildings and the built environment on the climate. This research work was supported by the Tegel Projekt GmbH through the student project “Forest, city & their carbon cycles” at Technical University of Berlin. Funding was provided to get insights into local forestry and timber manufacturing practices.
  • Artificial Intelligence in Product Identification and Evaluation: Insights from Expert Interviews

    Modern industries face complexity with diverse products and shorter lifecycles, shifting towards circular economy principles for value preservation and profitability. Artificial Intelligence (AI), specifically Machine Learning and Deep Learning, is considered for efficient product identification and evaluation in reverse logistics and prior to remanufacturing. However, the industrial viability of AI in this context remains to be determined. This research explores potential applications, challenges, technologies, and implementation aspects through expert interviews. The gained insights clarify the effectiveness of AI in product management within reverse logistics across diverse sectors. This data is referenced by "Cameraless and worker-centred AI inspection prior to assembly and disassembly", 2024, Annals of the CIRIP
  • Anhang zum Abschlussbericht des Projektes „Reallabor Zirkuläres Wirtschaften im urbanen Raum: Kompetenzaufbau und Umweltkommunikation im „Haus der Materialisierung“ in Berlin“

    Auswahl von aussagekräftigen Fotos und Dokumenten für das Projekt „Reallabor Zirkuläres Wirtschaften im urbanen Raum: Kompetenzaufbau und Umweltkommunikation im „Haus der Materialisierung“ in Berlin“ Das Projekt „Reallabor Zirkuläres Wirtschaften im urbanen Raum: Kompetenzaufbau und Umweltkommunikation im „Haus der Materialisierung“ in Berlin“ wurde fachlich und finanziell gefördert durch die Deutsche Bundesstiftung Umwelt
  • Event-based Background-Oriented Schlieren

    Schlieren imaging is an optical technique to observe the flow of transparent media, such as air or water, without any particle seeding. However, conventional frame-based techniques require both high spatial and temporal resolution cameras, which impose bright illumination and expensive computation limitations. Event cameras offer potential advantages (high dynamic range, high temporal resolution, and data efficiency) to overcome such limitations due to their bio-inspired sensing principle. This paper presents a novel technique for perceiving air convection using events and frames by providing the first theoretical analysis that connects event data and schlieren. We formulate the problem as a variational optimization one combining the linearized event generation model with a physically-motivated parametrization that estimates the temporal derivative of the air density. The experiments with accurately aligned frame- and event camera data reveal that the proposed method enables event cameras to obtain on par results with existing frame-based optical flow techniques. Moreover, the proposed method works under dark conditions where frame-based schlieren fails, and also enables slow-motion analysis by leveraging the event camera’s advantages. Our work pioneers and opens a new stack of event camera applications, as we publish the source code as well as the first schlieren dataset with high-quality frame and event data.
  • A Database of Anechoic Microphone Array Measurements of Musical Instruments

    A collection of 3305 single notes of 41 musical instruments of different historical periods was recorded and analyzed. The database includes the instrument recordings, radiation patterns (directivities), and audio features such as the sound power or spectral centroid along with information about the identity and the making of the instrument and its player. The database can be used in virtual reality applications such as room acoustic simulation and auralization, or for the study of musical instruments acoustics themselves.
  • Data: A workflow management system for reproducible and interoperable high throughput self-driving experiments

    This work contains experimental data for 24 parallel E. coli fed-batch cultivations producing recombinant elastin-like proteins. This data belongs to the publication "A workflow management system for reproducible and interoperable high throughput self-driving experiments". The paper presents the design and deployment of workflow management systems in a robotic high throughput cultivation facility. As a proof of concept, we successfully managed three different computational workflows simultaneously for the online re-design of feeding rates in 24 parallel E. coli fed-batch cultivations producing ELP.
  • Code of the Design Heuristics Application

    This file contains the code of the application developed to capture and display design heuristics for targeted product development. The code only contains the program for the standardized integration of heuristics and the corresponding display. The heuristics identified during the research are not included in the program code. These must be uploaded to MongoDB for further use.
  • Raw Data: Towards a high-quality fertilizer based on algae residues treated via hydrothermal carbonization. Trends on how process parameters influence inorganics.

    This data set includes two databases: 1. The data collected from the literature review from past experiments done by submitting macroalgae to hydrothermal carbonization 2. The analyitcal data created from the 13 hydrothermal carbonization runs. The hydrochar values and the Fucus vesiculosus values are shared. In both data bases mass fractions and mass recoveries in hydrochars for nutrients, heavy metals and other elements are shown. In this study Brown macroalgae, Fucus vesiculosus, was submitted to hydrothermal carbonization (HTC) as a volume-reduction and stabilization method to produce hydrochars and the resulting hydrochars (HCs)s were evaluated for their feasibility to be used as fertilizers and/or soil amendments. A full factorial design was used to vary three identify process parameter relationships with mass fractions?,? the behavior of inorganic elements distribution and their compliance with soil amendment and fertilizer regulation limit values. HTC process parameters:: varied in temperature (160, 190, 220°C), solid content (20, 35%) and process water (PW) recirculation (with and without) were assessed in this study.
  • EEG IC cluster ERPs and Statistics for Cognitive Model Comparison, for Preuss et al., 2024

    This package contains cluster ERP data generated by Christopher Hilton, as well as an R script to evaluate these clusters in relation to the module activity outputs of the mental rotation and mental folding cognitive models.
  • Cognitive Model for a Combined Mental Rotation and Folding Task

    The cognitive model is supplied with a simulated experiment replicating the original combined mental rotation and folding task design as presented to the participants. Due to the novelty of the task, its cognitive model is not directly based on existing literature, but uses aspects suggested for mental rotation and mental folding (Shepard & Metzler 1971, Shepard & Feng 1972, Just & Carpenter 1976, Yuille & Steiger 1982, Wright 2008) while relying on learning mechanisms implemented in ACT-R (Gonzales et al. 2003, Fu & Anderson 2004). On reference stimulus onset, the base square with dot marking is located on the figure and its location relative to the square (top left, bottom left, bottom right or top right) encoded symbolically. In addition, the model determines if the presented figure is a two-dimensional folding pattern (no folding condition), or a three-dimensional partially folded cube. After target stimulus onset, the model will proceed with either a direct visual comparison (only for no folding trials), mental rotation, or mental folding (only for folding trials). 1) If visual comparison is chosen and establishes both figures as equal (exhibiting both no rotation and no folding, i.e. constituting baseline trials), the dot position on both stimuli is compared directly and a response is generated, pre-empting the need for spatial transformations. Otherwise, mental rotation is initiated. 2) If rotation is chosen, the target stimulus is encoded either piecemeal or wholesale, contingent on stimulus familiarity as decided by instance retrieval of the target figure outline. If retrieval is successful, the model is allowed to visuospatially encode all arms of the folding pattern at once, otherwise, each arm is encoded individually and appended to a combined structure (while piecemeal mental rotation usually refers to transforming individual pieces, we opted for an approach of subsequently merging arms into a single figure before transformation, as these often consist of a single square). Then, the spatially encoded structure is rotated sequentially and compared to the reference stimulus after each step, unless its rotation matches the reference. In case the reference figure is three-dimensional, the spatial target structure is statically rotated into the same perspective. If required, the model will continue with mental folding. 3) If folding is chosen, the arm of the target containing the dot marker is visually encoded as a spatial structure. An instance retrieval mechanism is started to look for known completed structures associated with the target pattern and, if successful, encodes the completed folded arm directly, thereby bypassing the transformation. If no instance is found, the arm will be sequentially folded by 90 degrees at each of its folding edges starting from the base square and moving towards the square containing the dot marker, until the latter is folded in its final position. If required, the model will continue with mental rotation. After all necessary spatial transformations are completed, the dot marker position on the mental spatial structure is compared to the reference dot marker position, which is either visually encoded again or remembered from its initial appearance. Finally, a match or mismatch response is initiated per simulated motor response simulating a button press.
  • Data and Statistics of the "Interaktion with Medizintechnik" experiment for Preuss et al., 2023

    The Digital Twin paradigm incorporates the application of virtual prototypes established during product development as well as sensor data collected during the production and use phase. Another aspect concerns digital representation of the product's end users. A stronger connection between a digital product and its digital user would complement the Digital Twin. This paper investigates the concept of coupling a geometrical model of an adjustable operating table including position sensors with a cognitive digital user. Users interacted with both real and virtual instances of the table. Resulting data allow for evaluation of the usability of different interface variants and virtual product representations to develop a cognitive model of end users, showing the potential of a combined Digital Twin in human-centered design.
  • Supplementary material for doctorial thesis: "The mechanism of fibrillation control by low-energy anti-fibrillation pacing"

    This collection provides the supplementary material (videos) for the doctoral thesis: "The mechanism of fibrillation control by low-energy anti-fibrillation pacing" (https://doi.org/10.14279/depositonce-17835). The videos are simulations of cardiac tissue for three different cellular models that exhibit different types of fibrillation states. Details of the three models (LR, LRmod and FK) are provided in the doctoral thesis. In all movies no-flux boundary conditions were used for the (LRmod) model and periodic boundary conditions for the (LR) and (FK) model. For movies showing single-pulse-defibrillation or low-energy antifibrillation-pacing (LEAP), the (first) pulse is applied at t=0ms, except for movies 4_3 - 4_6, where it is applied at t=500ms. All biphasic pulses are applied for 7ms in the forward direction and 3ms in the backward direction.
  • Spatial Module for ACT-R (1.4)

    The spatial module extends ACT-R's modular structure by a dedicated processing unit for mental spatial transformations. Based on work by Gunzelmann & Lyon (2007), the idea is to offer functionality for processing three-dimensional data in ACT-R in a cognitively plausible fashion. In contrast to their work, the module presented herein avoids episodic and allocentric buffers, as I perceive the mechanisms underlying these additional buffers to be already supplied by ACT-R's default modules, namely the declarative and visual/imaginal modules. The spatial module aims to offer better explainability, applicability and validity for cognitive models of spatial cognition by offering explanations for commonly shown effects such as differences in spatial strategies or increased solving time for higher task difficulties, supporting multiple paradigms of mental spatial cognition research such as mental rotation or mental folding and offering a common framework for these mechanisms, thus bypassing the need for overly specific modeling approaches. This version of the spatial module fixes an issue with reset commands that could occur when model runs were cancelled, ran out of time or otherwise left the spatial or spatial-action buffers unresolved.
  • Comparative Assessment of Occupant Behavior models for early stage occupant centric design decisions

    The study explores implementation of occupant behavior(OB) models during Conceptual Design stage of a development project in the building industry. Despite extensive research in this field, there has been a notable gap in the implementation of the research findings into practice. This study seeks to bridge this gap by enhancing deterministic OB modeling to incorporate dynamic occupant behavior. A comparative analysis of schedules, stochastic OB modeling and enhanced deterministic OB modeling methods is conducted to compare the predictive accuracy, complexity and computational demand of each of these models. The focus of the study extends beyond model performance, to facilitate communication of design in the project process. Upon integrating suggestions from previous researchers, the study proposes a framework enabling practitioners to develop design decisions while ensuring the designs are resilient to dynamic occupant behavior. In conclusion, the study suggests the implementation of an enhanced deterministic OB model for Conceptual design decisions followed by the use of the framework developed to make informed, occupant centric design decisions.
  • Cognitive Model for a Mental Folding Task (2023)

    A simulated replication of the experiment was created for a cognitive model solving the mental folding task. The model was formalised and implemented in ACT-R, based on cognitive processes theorised by Shepard and Feng [1972]. Like the mental rotation model, it followed an outline proposed by Just and Carpenter [1976] comprised of visual encoding, transformation and comparison, and motor response. The mental folding model held several differences to its mental rotation counterpart. Contrary to the rotation model, no two separate strategy tracks were assumed by the folding model, making it more deterministic. Secondly, instead of alternating between comparison and transformation during folding processes, the mental folding model completed both necessary transformations (one for each arrow square), and afterwards initiated a single comparison process of the resulting structure to the reference stimulus. Akin to the mental rotation model however, instance-based learning [Gonzalez et al., 2003] was used to allow the model to skip the transformation process, thereby potentially shortening trial time: if the model recognised a target stimulus as being solved before and could remember its associated solution, spatial transformation was bypassed. In addition, visual shortcuts were possible if certain patterns were recognised (e.g., one arrow pointing to an empty square on one stimulus but not the other, or geometric relations between squares) and could be decided on by the model, with probability of choice mediated by a reinforcement learning algorithm included in ACT-R [Fu and Anderson, 2004]. The updated model focusses on modeling the data reported by Hilton et al., 2021, and contains bugfixes.
  • Cognitive Model for a Mental Rotation Task (2023)

    The cognitive model solved a simulated version of the mental rotation task provided to the participants, based on cognitive processes theorised by Shepard and Metzler [1971], Cooper and Shepard [1973], Just and Carpenter [1976], and Yuille and Steiger [1982]. It followed the basic processing stages (visual encoding, transformation and comparison, and motor response) described by Cooper and Shepard [1973] and Just and Carpenter [1976]. Two separate solving tracks were assumed by the model, akin to the wholesale and piecemeal solving strategies originally suggested by Yuille and Steiger [1982]. An instant-based learning mechanism included in ACT-R [Gonzalez et al., 2003] is used to choose the appropriate strategy based on familiarity with the presented stimulus. The updated model is set to simulate activity data to compare to dipole-modeled and clustered EEG data from Hilton et al. (2021), and contains small bugfixes.
  • Ergänzendes Material zu: Dekarbonsierung des Verkehrssektors in Berlin – Burger:innengutachten zu wissenschaftlich erstellten Szenarien

    Diese Forschungsdaten wurden beim Workshop innerhalb des Projekts Bürgerschaftliche Resonanz auf nachhaltige Mobilitäts- und Infrastrukturszenarien für Berlin erhoben. Unterschiedlichen Maßnahmen für eine Dekarbonisierung des Berliner Verkehrssektors wurden in Workshops mit Bürger:innen aus Berlin und Brandenburg, die als Bürgergutachter:innen agieren, kontrovers und alternativ diskutiert und darüber abgestimmt. Dies bildet den Anhang des Preprints Dekarbonsierung des Verkehrssektors in Berlin: Bürger:innengutachten zu wissenschaftlich erstellten Szenarien. Der Preprint ist erreichbar unter DOI: https://doi.org/10.14279/depositonce-18736.