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Preparation, catalytical activity and crystal structure of a heptanuclear zinc acetate cluster
(2017)
Tunneling two-level systems (TLSs) are ubiquitous in amorphous solids, and form a major source of noise in systems such as nano-mechanical oscillators, single electron transistors, and superconducting qubits. Occurance of defect tunneling despite their coupling to phonons is viewed as a hallmark of weak defect-phonon coupling. This is since strong coupling to phonons results in significant phonon dressing and suppresses tunneling in two-level tunneling defects effectively. Here we determine the dynamics of a tunneling defect in a crystal strongly coupled to phonons incorporating the full 3D geometry in our description. Wefind that inversion symmetric tunneling is not dressed by phonons whereas other tunneling pathways are dressed by phonons and, thus, are suppressed by strong defect-phonon coupling. We provide the linear acoustic and dielectric response functions for a tunneling defect in a crystal for strong defect-phonon coupling. This allows direct experimental determination of the defect-phonon coupling. The singling out of inversion-symmetric tunneling states in single tunneling defects is complementary to their dominance of the low energy excitations in strongly disordered solids as a result of inter-defect interactions for large defect concentrations. This suggests that inversion symmetric TLSs play a unique role in the low energy properties of disordered solids.
The two-state two-path model is introduced as a minimized model to describe the quantum dynamics of an electronic wave packet in the vicinity of a conical intersection. It involves two electronic potential energy surfaces each of which hosts a pair of quasi-classical trajectories over which the wave packet is assumed to be delocalized. When both trajectories evolve dynamically either diabatically or adiabatically, the full wave packet dynamics shows only features of the dynamics around avoided level crossings in the vicinity of the conical intersection. When one trajectory evolves adiabatically whereas the other trajectory follows a diabatic evolution, quantum mechanical interference of the wave packet components on each path generates Stueckelberg oscillations in the transition probability. These are surprisingly robust against a dissipative environment and, thus, should be a marker for conical intersections.
Environmental noise leads to dephasing and relaxation in a quantum system. Often, a rigorous treatment of multiple noise sources within a system-bath approach is not possible. We discuss the influence of environmental fluctuations on a quantum system whose dynamics is dephasing already due to a phenomenologically treated additional noise source. For this situation, we develop a path-integral approach, which allows us to treat the system-environment coupling in a numerically exact way, and additionally we extend standard perturbative approaches. We observe strong deviations between the numerically exact and the perturbative results even for weak system-bath coupling. This shows that standard perturbative approaches fail for additional, even weak, system-bath couplings if the system dynamics is already dissipative.
Environmental rocking ratchet: Environmental rectification by a harmonically driven avoided crossing
(2017)
We propose a rocking ratchet designed as a symmetric quantum two-state system driven by a single periodic harmonic force and influenced symmetrically by thermal fluctuations. We show that the necessary broken symmetry can dynamically be achieved by a thermal environment that couples to the energy difference between the two states and the tunnel coupling between them. The quantum two-state system is driven by the harmonic periodic drive through its avoided crossing. The correspondingly driven dissipative quantum dynamics results on average in a finite population difference between both states. This then causes directed particle transport.
This work deals with the preparation and investigation of polymer electrolyte membrane fuel cell (PEMFC) electrodes, which are obtained using gas diffusion layers coated with graphene related material (GRM) serving as a catalyst support for platinum nanoparticles. PEMFC electrocatalysts have been prepared by pulsed electrochemical deposition of platinum particles from hexachloroplatinic acid. Prior to GRM decoration with platinum, the graphene structures are functionalized by oxygen plasma treatment. This leads to oxygen containing functional groups on the GRM outer surface, providing an improved hydrophilic behavior, thus favoring the Pt deposition process. Membrane electrode assemblies (MEAs) with the so prepared electrodes are investigated in-situ in our fuel cell test system. Polarization plots (in-situ cell performance) using these MEAs have been tested under different operational conditions.
This study investigates differences between treatment plans generated by Ray Tracing (RT) and Monte Carlo (MC) calculation algorithms in homogeneous and heterogeneous body regions. Particularly, we focus on the head and on the thorax, respectively, for robotic stereotactic radiotherapy and radiosurgery with Cyberknife. Radiation plans for tumors located in the head and in the thorax region have been calculated and compared to each other in 47 cases and several tumor types.
Streptavidin is a 58 kDa tetrameric protein with the highest known affinity to biotin with a wide range of applications in bionanotechnology and molecular biology. Dissolved streptavidin is stable at a broad range of temperature, pH, proteolytic enzymes and exhibits low non‐specific binding. In this study, a streptavidin monolayer was assembled directly on a biotinylated TiO2‐surface to investigate its stability against proteolytic digestion and its suppression of initial bacterial adsorption of Escherichia coli, Bacillus subtilis, and Streptococcus intermedius. In contrast to nonmodified TiO2 surfaces, streptavidin‐coated substrates showed only a negligible non‐specific protein adsorption at physiological protein concentrations as well as a significantly reduced bacterial adhesion. The antiadhesive properties were demonstrated to be the main reason for the suppression of bacterial adhesion, which makes this approach a promising option for future surface biofunctionalization applications.
Recent experimental results showing atypical nonlinear absorption and marked deviations from well known universality in the low temperature acoustic and dielectric losses in amorphous solids prove the need for improving the understanding of the nature of two-level systems (TLSs) in these materials. Here we suggest the study of TLSs focused on their properties which are nonuniversal. Our theoretical analysis shows that the standard tunneling model and the recently suggested two-TLS model provide markedly different predictions for the experimental outcome of these studies. Our results may be directly tested in disordered lattices, e.g KBr:CN, where there is ample theoretical support for the validity of the two-TLS model, as well as in amorphous solids. Verification of our results in the latter will significantly enhance understanding of the nature of TLSs in amorphous solids, and the ability to manipulate them and reduce their destructive effect in various cutting edge applications including superconducting qubits.
We derive a Magnus expansion for a frequency chirped quantum two-level system. We obtain a time-independent effective Hamiltonian which generates a stroboscopic time evolution. At lowest order the according dynamics is identical to results from using a rotating wave approximation. We determine, furthermore, also the next higher-order corrections within our expansion scheme in correspondence to the Bloch-Siegert shifts for harmonically driven systems. Importantly, our scheme can be extended to more complicated systems, i.e., even many-body systems.
Quantum systems are typically subject to various environmental noise sources. Treating these environmental disturbances with a system-bath approach beyond weak coupling, one must refer to numerical methods as, for example, the numerically exact quasi-adiabatic path integral approach. This approach, however, cannot treat baths which couple to the system via operators, which do not commute. We extend the quasi-adiabatic path integral approach by determining the time discrete influence functional for such non-commuting fluctuations and by modifying the propagation scheme accordingly. We test the extended quasi-adiabatic path integral approach by determining the time evolution of a quantum two-level system coupled to two independent baths via non-commuting operators. We show that the convergent results can be obtained and agreement with the analytical weak coupling results is achieved in the respective limits.
We report on the suitability of two different ranges of Hounsfield units (HU) in computed tomography (CT) for the quantification of metallic components of active implantable medical devices (AIMD). The conventional Hounsfield units (CHU) range, which is traditionally used in radiology, is well suited for tissue but suspected inappropriate for metallic materials. Precise HU values are notably beneficial in radiotherapy (RT) for accurate dose calculations, thus for the safety of patient carrying implants. Some of today’s CT machines offers an extended Hounsfield units (EHU) range. This study presents CT acquisitions of a water phantom containing various metallic discs and an implantable-cardioverter defibrillator (IPG). We show that the comparison of HU values at EHU and CHU ranges clearly reveals the superiority and accuracy of EHU. Some geometrical discrepancies perpendicular to slices are observed. At EHU metal artifact reduction algorithms (MAR) underestimates HU values rendering MAR potentially inappropriate for RT.
We report on investigations that illustrate the interaction between the specific immune system and a young avascular tumor growing due to a diffusive nutrient supply. We formulate a hybrid cellular automata-partial differential equation (CA-PDE) model which includes cell cycle dynamics and allows for tracking the spatial and temporal evolution of this elaborate biological system. We present results of two dimensional numerical simulations that, specifically in this work, include special cases of the spherical and papillary tumor growth, the infiltration of immune system cells into the tumor and the escape of tumor cells from the regime of the immune cells.
Studies on Pulse Electrodeposition of Pt-Ni binary Alloy For Electrochemical Cell Applications
(2018)
In this paper, the effect of computed tomography (CT) values of metals in 12-bit and 16-bit extended Hounsfield Unit (EHU) scale on dose calculations in radiotherapy treatment planning systems (TPS) were quantified. Dose simulations for metals in water environment were performed with the software PRIMO in 6MV photon mode. The depth dose profiles were analysed and the relative dose differences between the metals determined with 12-bit and 16-bit CT imaging, respectively, were calculated. Maximum dose differences of ΔAl= 3.0%, ΔTi= 4.5%, ΔCr= 6.2% and ΔCu= 11.6% were measured. In order to increase the accuracy of dose calculation on patients with implants, CT imaging in the EHU scale is recommended.
The purpose of this work was to develop and investigate a radiofrequency (RF) coil to perform image studies on small animals using the 7T magnetic resonance imaging (MRI) system, installed in the imaging platform in the autopsy room (Portuguese acronym PISA), at the University of Sao Paulo, Brazil, which is the unique 7T MRI scanner installed in South America. Due to a high demand to create new specific coils for this 7T system, it is necessary to carefully assess the distribution of electromagnetic (EM) fields generated by the coils and evaluate the patient/object safety during MRI procedures. To achieve this goal 3D numerical methods were used to design and analyse a 8-rungs transmit/receive linearly driven birdcage coil for small animals. Calculated magnetic field (B 1) distributions generated by the coil were crosschecked with measured results, indicating good confidence in the simulated results.
In this research computer tomography (CT) iterative reconstruction (IR) algorithms are investigated, specifically the impact of their statistical and model-based strength on image quality in low-dose lung screening CT protocols in comparison to filtered back projection (FBP). It has been probed whether statistical, model-based IR in conjunction with low-dose, and ultra-low-dose protocols are suitable for lungcancer screening. To this end, artificial lung nodules shaped as spheres and spicules made from material with calibrated Hounsfield units (HU) were attached on marked positions in the lung structure of an anthropomorphic phantom. Nodule positions were selected by distinguished radiologists. The phantom with nodules was scanned on a CT Scanner using standard high contrast (SHC), low-dose (LD) and ultra low-dose (ULD) protocol. For reconstruction FBP and the IR algorithm ADMIRE at three different …
The article highlights gender codes in design, particularly in web design, by means of current examples. Different aspects of gender-specific design are looked at in detail and their inherent problems discussed: on the one hand the development of a special solution (gender-specific for women), on the other hand, web design with reduced functionality and simplification of information (i.e. image representation) which sometimes even leads to a negation of technology. The article illustrates that gender codes and stereotypical role models can be embodied on different design levels of web design (use and artefact): in structure/navigation, in creative elements by the use of shape, colour and imagery and on a textual level. These design decisions have an impact on the power of users to act, their individual gender identity and the structural gender identity/social perception of gender. The article demonstrates that gender codes in current web design are very present and aims to sensitize the topic.
When a hydrophilic solute in water is suddenly turned into a hydrophobic species, for instance, by photoionization, a layer of hydrated water molecules forms around the solute on a time scale of a few picoseconds. We study the dynamic buildup of the hydration shell around a hydrophobic solute on the basis of a time-dependent dielectric continuum model. Information about the solvent is spectroscopically extracted from the relaxation dynamics of a test dipole inside a static Onsager sphere in the nonequilibrium solvent. The growth process is described phenomenologically within two approaches. First, we consider a time-dependent thickness of the hydration layer that grows from zero to a finite value over a finite time. Second, we assume a time-dependent complex permittivity within a finite layer region around the Onsager sphere. The layer is modeled as a continuous dielectric with a much slower fluctuation dynamics. We find a time-dependent frequency shift down to the blue of the resonant absorption of the dipole, together with a dynamically decreasing line width, as compared to bulk water. The blue shift reflects the work performed against the hydrogen-bonded network of the bulk solvent and is a directly measurable quantity. Our results are in agreement with an experiment on the hydrophobic solvation of iodine in water.
Ultrafast Energy Transfer in Excitonically Coupled Molecules Induced by a Nonlocal Peierls Phonon
(2019)
Molecular vibration can influence exciton transfer via either a local (intramolecular) Holstein or a nonlocal (intermolecular) Peierls mode. We show that a strong vibronic coupling to a nonlocal mode dramatically speeds up the transfer by opening an additional transfer channel. This Peierls channel is rooted in the formation of a conical intersection of the excitonic potential energy surfaces. For increasing Peierls coupling, the electronically coherent transfer for weak coupling turns into an incoherent transfer of a localized exciton through the intersection for strong coupling. The interpretation in terms of a conical intersection intuitively explains recent experiments of ultrafast energy transfer in photosynthetic and photovoltaic molecular systems.
We study a quantum two-level system under the influence of two independent baths, i.e., a sub-Ohmic pure dephasing bath and an Ohmic or sub-Ohmic relaxational bath. We show that cooling such a system invariably polarizes one of the two baths. A polarized relaxational bath creates an effective asymmetry. This asymmetry can be suppressed by additional dephasing noise. This being less effective, the more dominant low frequencies are in the dephasing noise. A polarized dephasing bath generates a large shift in the coherent oscillation frequency of the two-level system. This frequency shift is little affected by additional relaxational noise nor by the frequency distribution of the dephasing noise itself. As our model reflects a typical situation for superconducting phase qubits, our findings can help optimize cooling protocols for future quantum electronic devices.
A systematic method for obtaining a novel electrode structure based on PtCoMn ternary alloy catalyst supported on graphitic carbon nanofibers (CNF) for hydrogen evolution reaction (HER) in acidic media is proposed. Ternary alloy nanoparticles (Co0.6Mn0.4 Pt), with a mean crystallite diameter under 10 nm, were electrodeposited onto a graphitic support material using a two-step pulsed deposition technique. Initially, a surface functionalisation of the carbon nanofibers is performed with the aid of oxygen plasma. Subsequently, a short galvanostatic pulse electrodeposition technique is applied. It has been demonstrated that, if pulsing current is employed, compositionally controlled PtCoMn catalysts can be achieved. Variations of metal concentration ratios in the electrolyte and main deposition parameters, such as current density and pulse shape, led to electrodes with relevant catalytic activity towards HER. The samples were further characterised using several physico-chemical methods to reveal their morphology, structure, chemical and electrochemical properties. X-ray diffraction confirms the PtCoMn alloy formation on the graphitic support and energy dispersive X-ray spectroscopy highlights the presence of the three metallic components from the alloy structure. The preliminary tests regarding the electrocatalytic activity of the developed electrodes display promising results compared to commercial Pt/C catalysts. The PtCoMn/CNF electrode exhibits a decrease in hydrogen evolution overpotential of about 250 mV at 40 mA cm−2 in acidic solution (0.5 M H2SO4) when compared to similar platinum based electrodes (Pt/CNF) and a Tafel slope of around 120 mV dec−1, indicating that HER takes place under the Volmer-Heyrovsky mechanism.
The activated sludge respiration inhibition test and the luminescent bacteria test with Vibrio fischeri are important bacterial test systems for evaluation of the toxicity of chemical compounds. These test systems were further optimized to result in better handling, reliability and sensitivity. Concerning the Vibrio fischeri test, media components such as yeast extract and bivalent cation concentrations like Ca2+ and Mg2+ were optimized. The cultivation, storage conditions and reactivation process of the stored bacteria were also improved, which enabled simpler handling and led to good reproducibility. Additionally, the respiration inhibition test with a prolonged incubation time was further analyzed using different chlorinated phenols as reference compounds. It could be stated that a longer incubation period significantly improved the sensitivity of the test system.
We study the impact of underdamped intramolecular vibrational modes on the efficiency of the excitation energy transfer in a dimer in which each state is coupled to its own underdamped vibrational mode and, in addition, to a continuous background of environmental modes. For this, we use the numerically exact hierarchy equation of motion approach. We determine the quantum yield and the transfer time in dependence of the vibronic coupling strength, and in dependence of the damping of the incoherent background. Moreover, we tune the vibrational frequencies out of resonance with the excitonic energy gap. We show that the quantum yield is enhanced by up to 10% when the vibrational frequency of the donor is larger than at the acceptor. The vibronic energy eigenstates of the acceptor acquire then an increased density of states, which leads to a higher occupation probability of the acceptor in thermal equilibrium. We can conclude that an underdamped vibrational mode which is weakly coupled to the dimer fuels a faster transfer of excitation energy, illustrating that long-lived vibrations can, in principle, enhance energy transfer, without involving long-lived electronic coherence.
Leadership Beyond Narcissism: On the Role of Compassionate Love as Antecedent of Servant Leadership
(2020)
While we already know a lot about the outcomes and boundary conditions of servant leadership, there is still a need for research on its antecedents. Building on the theory of purposeful work behavior and further theorizing by van Dierendonck and Patterson (2015), we examine if leaders’ propensity for compassionate love will evoke servant leadership behavior. At the same time, we contrast compassionate love to leaders’ narcissism as psychological counterpart to compassionate love, because narcissism is not associated with leader effectiveness, but with leader emergence instead. We collected data from 170 leader-follower-dyads in a field study in Germany, while measuring leaders’ compassionate love and narcissism, and followers’ perceptions of servant leadership. We found a positive association between leaders’ compassionate love and servant leadership behavior, while narcissism was negatively associated with servant leadership. Theoretical and practical implications, as well as pathways for future research are discussed.