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An automated pipeline for comprehensive calculation of intermolecular interaction energies based on molecular force-fields using the Tinker molecular modelling package is presented. Starting with non-optimized chemically intuitive monomer structures, the pipeline allows the approximation of global minimum energy monomers and dimers, configuration sampling for various monomer-monomer distances, estimation of coordination numbers by molecular dynamics simulations, and the evaluation of differential pair interaction energies. The latter are used to derive Flory-Huggins parameters and isotropic particle-particle repulsions for Dissipative Particle Dynamics (DPD). The computational results for force fields MM3, MMFF94, OPLSAA and AMOEBA09 are analyzed with Density Functional Theory (DFT) calculations and DPD simulations for a mixture of the non-ionic polyoxyethylene alkyl ether surfactant C10E4 with water to demonstrate the usefulness of the approach.
A Robust Interface for Head Motion based Control of a Robot Arm using MARG and Visual Sensors
(2018)
Head-controlled human machine interfaces have gained popularity over the past years, especially in the restoration of the autonomy of severely disabled people, like tetraplegics. These interfaces need to be reliable and robust regarding the environmental conditions to guarantee safety of the user and enable a direct interaction between a human and a machine. This paper presents a hybrid MARG and visual sensor system for head orientation estimation which is in this case used to teleoperate a robotic arm. The system contains a Magnetic Angular Rate Gravity (MARG)-sensor and a Tobii eye tracker 4C. A MARG sensor consists of tri-axis accelerometer, gyroscope as well as a magnetometer which enable a complete measurement of orientation relative to the direction of gravity and magnetic field of the earth. The tri-axis magnetometer is sensitive to external magnetic fields which result in incorrect orientation estimation from the sensor fusion process. In this work the Tobii eye tracker 4C is used to increase head orientation estimation because it also features head tracking even though it is commonly used for eye tracking. This type of visual sensor does not suffer magnetic drift. However, it computes orientation data only, if a user is detectable. Within this work a state machine is presented which enables data fusion of the MARG and visual sensor to improve orientation estimation. The fusion of the orientation data of MARG and visual sensors enables a robust interface, which is immune against external magnetic fields. Therefore, it increases the safety of the human machine interaction.
Studiengänge der Medieninformatik variieren in ihren Schwerpunkten ebenso wie in den Berufsbildern, auf die sie vorbereiten. Ein vereinendes Curriculum als Basis für alle Studiengänge ist in Anbetracht der Datenlage ein großes Unterfangen. Als einen ersten Schritt in diese Richtung geht die Fachgruppe Medieninformatik in ihrem diesjährigen Workshop der Frage nach, welche Kernkompetenzen Medieninformatiker*innen im Rahmen ihres Studiums erlangen sollten. Der Beitrag stellt den aktuellen Zwischenstand der Diskussion in der Fachgruppe Medieninformatik und im Arbeitskreises Curriculum dar und soll den Weg zu einer spezifischen Empfehlung für Medieninformatik-Studiengänge vorbereiten und dokumentieren, für die MI-Community, aber auch für alle anderen, die an der Medieninformatik interessiert sind.
In this experimental work we present a novel electrolyzer system for the production of hydrogen and oxygen at high pressure levels without an additional mechanical compressor. Due to its control strategies, the operation conditions for this electrolyzer can be kept optimal for each load situation of the system. Furthermore, the novel system design allows for dynamic long-term operation as well as for easy maintainability. Therefore, the device meets the requirements for prospective power-to-gas applications, especially, in order to store excess energy from renewable sources. A laboratory scale device has been developed and high-pressure operation was validated. We also studied the long-term stability of the system by applying dynamic load cycles with load changes every 30 sec. After 80 h of operation the used membrane electrode assembly (MEA) was investigated by means of SEM, EDX and XRD analysis.
Performance enhancing study for large scale PEM electrolyzer cells based on hydraulic compression
(2017)
A compact and efficient PEM electrolyser stack design based on hydraulic single cell compression
(2019)
Purpose
Although courage has generally been understood as a powerful virtue, research to establish it as a psychological construct is in its infancy. We examined courage in organizations against the backdrop of positive psychology with a design in the Grounded Theory tradition that connects Positive Organizational Behavior and Positive Organizational Scholarship.
Method
The sample consists of organizations that define courage in their mission statement and organizations without such a definition. It includes employees and executives, exploring workplace courage on the macro as well as the micro level. Eleven organizations and 23 participants contributed to the interview study.
Results
Applying Glaser's theoretical coding, specifically the C-family, we propose that courage arises from a decisional conflict in three major domains: the self, social interaction, and performance. It is located on a continuum between apathy and foolhardiness and can take on reactive, proactive, or autonomous forms. Whether and to what extent courage manifests, is a dynamic process contingent upon organizational structure, culture, and communication climate as well as individual cognitiveaffective personality systems.
Limitations
The model depicts the complexity of the phenomenon, rather than details of its individual components. It goes beyond pre-defined categories and prevailing definitions.
Implications
Modern organizations are characterized by volatility, uncertainty, complexity, and ambiguity (VUCA).
Courage is crucial in such an environment and can be systematically fostered across the whole human
resource management cycle.
Value
The study advances theory building on courage in the workplace and highlights its potential to be
measured, developed and managed for more effective work performance.