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The formation of the four three-ring systems ethene, disilene, silirane, and disilirane by addition of methylene and silylene to the double bond in ethene, disilene, and silaethene, as well as the elimination of the methylene analogs from the three-rings, was studied with CAS(4,4) wave functions in both $C_{2v}$ and $C_s$ symmetry. To reveal charge and spin redistribution during these reactions the CAS(4,4) wave functions were analyzed using the OVB method (orthogonal valence bond). The potential energy curves, different internal coordinates, and the results of the OVB analysis show, that frequently the addition and elimination reactions follow differen minimum energy paths, because they are diabatic reactions. In these cases, there are no energy barriers corresponding to saddle points on the potential energy surfaces but there is an energy increase during one diabatic reaction, then the system jumps to the other diabatic state and the energy decreases. This happens for reactions in $C_{2v}$ symmetry, as soon as the system can change to the lower symmetry, the diabatic states combine to an adiabatic and the reaction follow the single minimum energy path.

Interoperability is the key to implementing a wide range of energy systems applications. It involves the seamless cooperation of different methods and components. With smart energy systems, interoperability faces challenges due to integrating differ-ent approaches and technologies. This includes dealing with heterogeneous approaches with various communication proto-cols and data formats. However, it is essential for smart energy systems to carry out thorough interoperability tests. They are usually diverse, and challenging, thus requiring careful consideration of compatibility issues and complex integration scenari-os. Overcoming these challenges requires a systematic approach that includes thorough test planning, rigorous testing, and continuous test monitoring. Although numerous testing approaches exist, most are more developed at the component/device level than at the system level. Consequently, there are few approaches and related facilities to test the interoperability of smart energy approaches and solutions at the system level. This work analyses existing interoperability test concepts, identi-fies enablers and the potential for harmonisation of procedures, and proposes further developments of these approaches., Comment: 14th Mediterranean Conference on Power Generation Transmission, Distribution and Energy Conversion (MED POWER 2024)

Acceleration of positive muons from thermal energy to $100~$keV has been demonstrated. Thermal muons were generated by resonant multi-photon ionization of muonium atoms emitted from a sheet of laser-ablated aerogel. The thermal muons were first electrostatically accelerated to $5.7~$keV, followed by further acceleration to 100 keV using a radio-frequency quadrupole. The transverse normalized emittance of the accelerated muons in the horizontal and vertical planes were $0.85 \pm 0.25 ~\rm{(stat.)}~^{+0.22}_{-0.13} ~\rm{(syst.)}~\pi~$mm$\cdot$mrad and $0.32\pm 0.03~\rm{(stat.)} ^{+0.05}_{-0.02} ~\rm{(syst.)}~\pi~$mm$\cdot$mrad, respectively. The measured emittance values demonstrated phase space reduction by a factor of $2.0\times 10^2$ (horizontal) and $4.1\times 10^2$ (vertical) allowing good acceleration efficiency. These results pave the way to realize the first-ever muon accelerator for a variety of applications in particle physics, material science, and other fields.

Introduction: Altered neurometabolism is an important pathological mechanism in many neurological diseases and brain cancer, which can be mapped non-invasively by Magnetic Resonance Spectroscopic Imaging (MRSI). Advanced MRSI using non-cartesian compressed-sense acquisition enables fast high-resolution metabolic imaging but has lengthy reconstruction times that limits throughput and needs expert user interaction. Here, we present a robust and efficient Deep Learning reconstruction to obtain high-quality metabolic maps. Methods: Fast high-resolution whole-brain metabolic imaging was performed at 3.4 mm$^3$ isotropic resolution with acquisition times between 4:11-9:21 min:s using ECCENTRIC pulse sequence on a 7T MRI scanner. Data were acquired in a high-resolution phantom and 27 human participants, including 22 healthy volunteers and 5 glioma patients. A deep neural network using recurring interlaced convolutional layers with joint dual-space feature representation was developed for deep learning ECCENTRIC reconstruction (Deep-ER). 21 subjects were used for training and 6 subjects for testing. Deep-ER performance was compared to conventional iterative Total Generalized Variation reconstruction using image and spectral quality metrics. Results: Deep-ER demonstrated 600-fold faster reconstruction than conventional methods, providing improved spatial-spectral quality and metabolite quantification with 12%-45% (P<0.05) higher signal-to-noise and 8%-50% (P<0.05) smaller Cramer-Rao lower bounds. Metabolic images clearly visualize glioma tumor heterogeneity and boundary. Conclusion: Deep-ER provides efficient and robust reconstruction for sparse-sampled MRSI. The accelerated acquisition-reconstruction MRSI is compatible with high-throughput imaging workflow. It is expected that such improved performance will facilitate basic and clinical MRSI applications.

Noncentrosymmetric 2D superconductors with large spin-orbit coupling offer an opportunity to explore superconducting behaviors far beyond the Pauli limit. One such superconductor, few-layer T$_d$-MoTe$_2$, has large upper critical fields that can exceed the Pauli limit by up to 600%. However, the mechanisms governing this enhancement are still under debate, with theory pointing towards either spin-orbit parity coupling or tilted Ising spin-orbit coupling. Moreover, ferroelectricity concomitant with superconductivity has been recently observed in the bilayer, where strong changes to superconductivity can be observed throughout the ferroelectric transition pathway. Here, we report the superconducting behavior of bilayer T$_d$-MoTe$ _2$ under an in-plane magnetic field, while systematically varying magnetic field angle and out-of-plane electric field strength. We find that superconductivity in bilayer MoTe$_2$ exhibits a two-fold symmetry with an upper critical field maxima occurring along the b-axis and minima along the a-axis. The two-fold rotational symmetry remains robust throughout the entire superconducting region and ferroelectric hysteresis loop. Our experimental observations of the spin-orbit coupling strength (up to 16.4 meV) agree with the spin texture and spin splitting from first-principles calculations, indicating that tilted Ising spin-orbit coupling is the dominant underlying mechanism.

The mechanical properties of metal-organic frameworks (MOFs) are of high fundamental and also practical relevance. A particularly intriguing technique for determining anisotropic elastic tensors is Brillouin scattering, which so far has rarely been used for highly complex materials like MOFs. In the present contribution, we apply this technique to study a newly synthesized MOF-type material, referred to as GUT2. We show that when combining the experiments with state-of-the-art simulations of elastic properties and phonon bands (based on machine-learned force fields and dispersion-corrected density-functional theory). This provides a comprehensive understanding of the experimental signals, which are correlated with the longitudinal and transverse sound velocities. Moreover, even when dealing with comparably small single crystals, which limit the range of accessible experimental data, combining the insights from simulations and experiments allows the determination of approximate values for the components of the elastic tensor of the studied material.

Electronic $K$ x rays emitted by muonic Ar atoms in the gas phase were observed using a superconducting transition-edge-sensor microcalorimeter. The high-precision energy spectra provided a clear signature of the presence of muonic atoms accompanied by a few electrons, which have never been observed before. One-, two-, and three-electron bound, i.e., H-like, He-like, and Li-like, muonic Ar atoms were identified from electronic $K$ x rays and hyper-satellite $K$ x rays. These $K$ x rays are emitted after the charge transfer process by the collisions with surrounding Ar atoms. With the aid of theoretical calculations, we confirmed that the peak positions are consistent with the x-ray energies from highly charged Cl ions, and the intensities reflecting deexcitation dynamics were successfully understood by taking into account the interaction between the muon and bound electrons.

Power system operation is of vital importance and must be developed far beyond today's practice to meet future needs. Almost all European countries are facing an abrupt and very important increase of renewables with intrinsically varying yields which are difficult to predict. In addition, an increase of new types of electric loads and a reduction of traditional production from bulk generation can be observed as well. Hence, the level of complexity of system operation steadily increases. Because of these developments, the traditional power system is being transformed into a smart grid. Previous and ongoing research has tended to focus on how specific aspects of smart grids can be developed and validated, but until now there exists no integrated approach for analysing and evaluating complex smart grid configurations. To tackle these research and development needs, a pan-European research infrastructure is realized in the ERIGrid project that supports the technology development as well as the roll out of smart grid technologies and solutions. This paper provides an overview of the main results of ERIGrid which have been achieved during the last four years. Also, experiences and lessons learned are discussed and an outlook to future research needs is provided.

The convergence of topology and correlations represents a highly coveted realm in the pursuit of novel quantum states of matter. Introducing electron correlations to a quantum spin Hall (QSH) insulator can lead to the emergence of a fractional topological insulator and other exotic time-reversal-symmetric topological order, not possible in quantum Hall and Chern insulator systems. However, the QSH insulator with quantized edge conductance remains rare, let alone that with significant correlations. In this work, we report a novel dual QSH insulator within the intrinsic monolayer crystal of TaIrTe4, arising from the interplay of its single-particle topology and density-tuned electron correlations. At charge neutrality, monolayer TaIrTe4 demonstrates the QSH insulator that aligns with single-particle band structure calculations, manifesting enhanced nonlocal transport and quantized helical edge conductance. Interestingly, upon introducing electrons from charge neutrality, TaIrTe4 only shows metallic behavior in a small range of charge densities but quickly goes into a new insulating state, entirely unexpected based on TaIrTe4's single-particle band structure. This insulating state could arise from a strong electronic instability near the van Hove singularities (VHS), likely leading to a charge density wave (CDW). Remarkably, within this correlated insulating gap, we observe a resurgence of the QSH state, marked by the revival of nonlocal transport and quantized helical edge conduction. Our observation of helical edge conduction in a CDW gap could bridge spin physics and charge orders. The discovery of a dual QSH insulator introduces a new method for creating topological flat minibands via CDW superlattices, which offer a promising platform for exploring time-reversal-symmetric fractional phases and electromagnetism., Comment: 23 pages, 15 figures, submitted version

This work proposes a novel channel estimator based on diffusion models (DMs), one of the currently top-rated generative models. Contrary to related works utilizing generative priors, a lightweight convolutional neural network (CNN) with positional embedding of the signal-to-noise ratio (SNR) information is designed by learning the channel distribution in the sparse angular domain. Combined with an estimation strategy that avoids stochastic resampling and truncates reverse diffusion steps that account for lower SNR than the given pilot observation, the resulting DM estimator has both low complexity and memory overhead. Numerical results exhibit better performance than state-of-the-art channel estimators utilizing generative priors.

Diffusion models (DMs) as generative priors have recently shown great potential for denoising tasks but lack theoretical understanding with respect to their mean square error (MSE) optimality. This paper proposes a novel denoising strategy inspired by the structure of the MSE-optimal conditional mean estimator (CME). The resulting DM-based denoiser can be conveniently employed using a pre-trained DM, being particularly fast by truncating reverse diffusion steps and not requiring stochastic re-sampling. We present a comprehensive (non-)asymptotic optimality analysis of the proposed diffusion-based denoiser, demonstrating polynomial-time convergence to the CME under mild conditions. Our analysis also derives a novel Lipschitz constant that depends solely on the DM's hyperparameters. Further, we offer a new perspective on DMs, showing that they inherently combine an asymptotically optimal denoiser with a powerful generator, modifiable by switching re-sampling in the reverse process on or off. The theoretical findings are thoroughly validated with experiments based on various benchmark datasets.

This follow-on work investigates the effect of temperature on the frequency limit of 2-dimensional electron gas (2DEG) Hall-effect sensors., Comment: 4 pages

The frequency stability of a power system is of paramount importance, as a fast frequency swings in the system can lead to oscillatory instability, and thereby blackouts. A grid-connected microgrid, that can operate in the islanded mode can also possess such deteriorating effect due to the higher share of converter-based sources. In this paper, a coordinated frequency control within a distribution network is discussed, with a higher share of Photovoltaics (PV). The main objective of this paper is to test the grid-forming capabilities of PVs, without the requirement of an energy storage in the network. The tests were carried out with the help of the Typhoon Hardware-in-the-loop (HIL) platform using a real Cypriot network feeder. The real-time results confirm the efficacy of the PV as a grid-forming inverter, provided it has sufficient input (irradiance) to provide for the loads within the system of interest. The grid-forming PV also possesses the capability of reconnection with the utility grid through a synchronizer switch that requires minimal communication, makes the overall control independent of any other power source, subject to certain irradiance and loading conditions., Comment: 13th Mediterranean Conference on Power Generation, Transmission, Distribution and Energy Conversion (MEDPOWER 2022)

Smart energy systems comprise multiple domains like power, thermal, control, information, and communication technology, which increases the complexity of research and development studies. This expansion also requires larger and ever so complex experimental pilot environments driving the demand for geographically distributed multi-research infrastructure tests. The Holistic Test Description approach supports the design of multi-domain and multi-research infrastructure tests by organizing the test cases into comprehensive segments, ensuring all relevant items for testing are covered. These test cases eventually form a pool, which to understand holistically would require studying and reading all the descriptions. This work proposes therefore the concept of Test Case Profiles to improve test case discovery and the structured creation of them. Test Case Profiles add further structure to the indexing in test case repositories. Along with the proposed indexing method, four different use cases are introduced to motivate additional applications of the proposed concept., Comment: 2023 Open Source Modelling and Simulation of Energy Systems (OSMSES)

Modeling and simulation of electrical power systems are becoming increasingly important approaches for the development and operation of novel smart grid functionalities -- especially with regard to data-driven applications as data of certain operational states or misconfigurations can be next to impossible to obtain. The DeMaDs framework allows for the simulation and modeling of electric power grids and malfunctions therein. Furthermore, it serves as a testbed to assess the applicability of various data-driven malfunction detection methods. These include data mining techniques, traditional machine learning approaches as well as deep learning methods. The framework's capabilities and functionality are laid out here, as well as explained by the means of an illustrative example., Comment: 2023 Open Source Modelling and Simulation of Energy Systems (OSMSES)

The changes in the electric energy system toward a sustainable future are inevitable and already on the way today. This often entails a change of paradigm for the electric energy grid, for example, the switch from central to decentralized power generation which also has to provide grid-supporting functionalities. However, due to the scarcity of distributed sensors, new solutions for grid operators for monitoring these functionalities are needed. The framework presented in this work allows to apply and assess data-driven detection methods in order to implement such monitoring capabilities. Furthermore, an approach to a multi-stage detection of misconfigurations is introduced. Details on implementations of the single stages as well as their requirements are also presented. Furthermore, testing and validation results are discussed. Due to its feature of being seamlessly integrable into system operators' current metering infrastructure, clear benefits of the proposed solution are pointed out., Comment: 27th International Conference on Electricity Distribution (CIRED 2023)

Due to the increased deployment of renewable energy sources and intelligent components the electric power system will exhibit a large degree of heterogeneity, which requires inclusive and multi-disciplinary system assessment. The concept of co-simulation is a very attractive option to achieve this; each domain-specific subsystem can be addressed via its own specialized simulation tool. The applicability, however, depends on aspects like standardised interfaces, automated case creation, initialisation, and the scalability of the co-simulation itself. This work deals with the inclusion of the Functional Mock-up Interface for co-simulation into the DIgSILENT PowerFactory simulator, and tests its accuracy, implementation, and scalability for the grid connection study of a wind power plant. The coupling between the RMS mode of PowerFactory and MATLAB/Simulink in a standardised manner is shown. This approach allows a straightforward inclusion of black-boxed modelling, is easily scalable in size, quantity, and component type., Comment: 2019 IEEE PES Innovative Smart Grid Technologies Europe (ISGT-Europe)

Proton magnetic resonance spectroscopic imaging (1H-MRSI) is a powerful tool that enables the multidimensional non-invasive mapping of the neurochemical profile at high-resolution over the entire brain. The constant demand for higher spatial resolution in 1H-MRSI led to increased interest in post-processing-based denoising methods aimed at reducing noise variance. The aim of the present study was to implement two noise-reduction techniques, the Marchenko-Pastur principal component analysis (MP-PCA) based denoising and the low-rank total generalized variation (LR-TGV) reconstruction, and to test their potential and impact on preclinical 14.1T fast in vivo 1H-FID-MRSI datasets. Since there is no known ground truth for in vivo metabolite maps, additional evaluations of the performance of both noise-reduction strategies were conducted using Monte-Carlo simulations. Results showed that both denoising techniques increased the apparent signal-to-noise ratio SNR while preserving noise properties in each spectrum for both in vivo and Monte-Carlo datasets. Relative metabolite concentrations were not significantly altered by either methods and brain regional differences were preserved in both synthetic and in vivo datasets. Increased precision of metabolite estimates was observed for the two methods, with inconsistencies noted on lower concentrated metabolites. Our study provided a framework on how to evaluate the performance of MP-PCA and LR-TGV methods for preclinical 1H-FID MRSI data at 14.1T. While gains in apparent SNR and precision were observed, concentration estimations ought to be treated with care especially for low-concentrated metabolites., Comment: Brayan Alves and Dunja Simicic are joint first authors. Currently in revision for NMR in Biomedicine

Smart grid interoperability is the means to achieve the twin green and digital transition but re-mains heterogeneous and fragmented to date. This work presents the first ideas and corner-stones of an Interoperability Roadmap for the Energy Transition that is being developed by the Horizon Europe int:net project. This roadmap builds on four cornerstones that address open interoperability issues. These are a knowledge base to address the lack of convergence among existing initiatives, a maturity model and a network of testing and certification facilities to ad-dress the lack of practical tools for the industry, and a governance process to address the gap between standards-related approaches of Standards Development Organisations and Research and Innovation projects. A community of practice will be set up to ensure the continuity of the ongoing activities related to smart grid interoperability. To outlive the duration of the int:net project, the aim is to formalise the community of practice as a legal entity., Comment: 12. (Hybrid) Symposium Communications for Energy Systems (ComForEn 2023)

The low-voltage ride-through service is carried out in this paper according to the voltage profile described by the IEC 61400-21 European normative when short-duration voltage sags happen, and some instantaneous reactive power is delivered to the grid in accordance with the Spanish grid code; the mandatory limitation of the amplitude of the three-phase inverter currents to its nominal value is carried out with a novel control strategy, in which a certain amount of instantaneous constant active power can also be delivered to the grid when small or moderate voltage sags happen. A Multiple second order generalized integrator frequency-locked loop synchronization algorithm is employed in order to estimate the system frequency without harmonic distortions, as well as to output the positive- and the negative- sequence of the {\alpha}\b{eta} quantities of the three-phase grid voltages when balanced and unbalanced voltage sags happen in a frequency-adaptive scheme. The current control is carried out in the stationary reference frame, which guarantees the cancellation of the harmonic distortions in the utility grid currents using a Harmonic compensation structure, and the implementation of a constant active power control in order to protect the DC link capacitor from thermal stresses avoiding the appearance of large harmonic distortions at twice the fundamental frequency in the DC link voltage. A case study of a three-phase single-stage grid-connected PV system with a maximum apparent power about 500 kVA is tested with several simulations using MATLAB/SIMULINK firstly, and secondly, with some experiments using the Controller hardware-in-the-loop (CHIL) simulation technique for several types of voltage sags in order to do the final validation of the control algorithms.

The electrical power network is gradually migrating from a centralized generation approach to a decentralized generation with high shares of renewable energy sources (RES). However, power systems with low shares of synchronous generation and consequently low total system inertia, are vulnerable to power imbalances. Such systems can experience frequency stability problems, such as high frequency excursions and higher rates of change of frequency even under small disturbances. This phenomenon is intensified when the grid under investigation has low or no interconnections (islanded) and thus the challenge for stable operation becomes more significant for the operators. This work focuses on how the frequency stability is affected when a photovoltaic (PV) inverter is integrated into a real non-interconnected distribution grid in Cyprus. In order to capture the realistic interactions of this integration, stability experiments in a hardware-in-the-loop (HIL) environment are performed with the aim to provide insightful results for the grid operator., Comment: The 12th Mediterranean Conference on Power Generation, Transmission, Distribution and Energy Conversion (MEDPOWER 2020)

The transition to the smart grid introduces complexity to the design and operation of electric power systems. This complexity has the potential to result in safety-related losses that are caused, for example, by unforeseen interactions between systems and cyber-attacks. Consequently, it is important to identify potential losses and their root causes, ideally during system design. This is non-trivial and requires a systematic approach. Furthermore, due to complexity, it may not possible to reason about the circumstances that could lead to a loss; in this case, experiments are required. In this work, we present how two complementary deductive approaches can be usefully integrated to address these concerns: Systems Theoretic Process Analysis (STPA) is a systems approach to identifying safety-related hazard scenarios; and the ERIGrid Holistic Test Description (HTD) provides a structured approach to refine and document experiments. The intention of combining these approaches is to enable a systematic approach to hazard analysis whose findings can be experimentally tested. We demonstrate the use of this approach with a reactive power voltage control case study for a low voltage distribution network., Comment: 2020 IEEE 18th International Conference on Industrial Informatics (INDIN)

As the landscape of devices that interact with the electrical grid expands, also the complexity of the scenarios that arise from these interactions increases. Validation methods and tools are typically domain specific and are designed to approach mainly component level testing. For this kind of applications, software and hardware-in-the-loop based simulations as well as lab experiments are all tools that allow testing with different degrees of accuracy at various stages in the development life-cycle. However, things are vastly different when analysing the tools and the methodology available for performing system-level validation. Until now there are no available well-defined approaches for testing complex use cases involving components from different domains. Smart grid applications would typically include a relatively large number of physical devices, software components, as well as communication technology, all working hand in hand. This paper explores the possibilities that are opened in terms of testing by the integration of a real-time simulator into co-simulation environments. Three practical implementations of such systems together with performance metrics are discussed. Two control-related examples are selected in order to show the capabilities of the proposed approach., Comment: IECON 2019 - 45th Annual Conference of the IEEE Industrial Electronics Society