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In this work, we determine the dissociation line of the nitrogen (N$_2$) hydrate by computer simulation using the TIP4P/Ice model for water and the TraPPE force field for N$_2$. We use the solubility method proposed recently by some of us to evaluate the dissociation temperature of the hydrate at different pressures, from 500 to 1500 bar. Particularly, we calculate the solubility of N$_2$ in the aqueous solution when it is in contact with a N$_2$-rich liquid phase and when in contact with the hydrate phase via planar interfaces as functions of temperature. Since the solubility of N$_2$ decreases with temperature in the first case and increases with temperature in the second case, both curves intersect at a certain temperature that determines the dissociation temperature at a given pressure. We find a good agreement between the predictions obtained in this work and the experimental data taken from the literature in the range of pressures considered in this work. From our knowledge of the solubility curves of N$_2$ in the aqueous solution, we also determine the driving force for nucleation of the hydrate, as a function of temperature, at different pressures. In particular, we use two different thermodynamic routes to evaluate the change in chemical potential for hydrate formation. Although the driving force for nucleation slightly decreases (in absolute value) when the pressure is increased, our results indicate that the effect of pressure can be considered negligible in the range of pressures studied in this work. To the best of our knowledge, this is the first time the driving force for nucleation of a hydrate that exhibits crystallographic structure sII, along its dissociation line, is studied from computer simulation., Comment: 15 pages, 9 figures. arXiv admin note: text overlap with arXiv:2408.03257

In this work, the tetrahydrofuran (THF) hydrate-water interfacial free energy is determined at $500\,\text{bar}$, at one point of the univariant two-phase coexistence line of the THF hydrate, by molecular dynamics simulation. The Mold Integration-Host methodology, an extension of the original Mold Integration technique to deal with hydrate-fluid interfaces, is used to calculate the interfacial energy. Water is described using the well-known TIP4P/Ice model and THF is described using a rigid version of the TraPPE model. We have recently used the combination of these two models to accurately describe the univariant two-phase dissociation line of the THF hydrate, in a wide range of pressures, from computer simulation [J. Chem. Phys. 160, 164718 (2024)]. The THF hydrate-water interfacial free energy predicted in this work is compared with the only experimental data available in the literature. The value obtained, $27(2)\,\text{mJ/m}^{2}$, is in excellent agreement with the experimental data taken from the literature, $24(8)\,\text{mJ/m}^{2}$. To the best of our knowledge, this is the first time that the THF hydrate-water interfacial free energy is predicted from computer simulation. This work confirms that the Mold Integration technique can be used with confidence to predict solid-fluid interfaces of complex structures, including hydrates that exhibit sI and sII crystallographic structures., Comment: 11 pages, 6 figures

In this work, we determine the dissociation line of the nitrogen (N$_{2}$) hydrate by computer simulation using the TIP4P/Ice model for water and the TraPPE force field for N$_{2}$. This work is the natural extension of our previous paper in which the dissociation temperature of the N$_2$ hydrate has been obtained at $500$, $1000$, and $1500\,\text{bar}$ [\emph{J. Chem. Phys.} \textbf{159}, 224707 (2023)] using the solubility method and assuming single occupancy. We extend our previous study and determine the dissociation temperature of the N$_2$ hydrate at different pressures, from $500$ to $4500\,\text{bar}$, taking into account single and double occupancy of the N$_{2}$ molecules in the hydrate structure. We calculate the solubility of N$_2$ in the aqueous solution, as a function of temperature, when it is in contact with a N$_{2}$-rich liquid phase and when in contact with the hydrate phase with single and double occupancy via planar interfaces. Both curves intersect at a certain temperature that determines the dissociation temperature at a given pressure. We observe a negligible effect of the occupancy on the dissociation temperature. Our findings are in very good agreement with the experimental data taken from the literature. We have also obtained the driving force for nucleation of the hydrate as a function of the temperature and occupancy at several pressures. As in the case of the dissociation line, the effect of the occupancy on the driving force for nucleation is negligible. To the best of our knowledge, this is the first time that the effect of the occupancy on the driving force for nucleation of a hydrate that exhibits sII crystallographic structure is studied from computer simulation., Comment: 15 pages, 13 figures

We are on the verge of a revolutionary era in space exploration, thanks to advancements in telescopes such as the James Webb Space Telescope (\textit{JWST}). High-resolution, high signal-to-noise spectra from exoplanet and brown dwarf atmospheres have been collected over the past few decades, requiring the development of accurate and reliable pipelines and tools for their analysis. Accurately and swiftly determining the spectroscopic parameters from the observational spectra of these objects is crucial for understanding their atmospheric composition and guiding future follow-up observations. \texttt{TelescopeML} is a Python package developed to perform three main tasks: 1. Process the synthetic astronomical datasets for training a CNN model and prepare the observational dataset for later use for prediction; 2. Train a CNN model by implementing the optimal hyperparameters; and 3. Deploy the trained CNN models on the actual observational data to derive the output spectroscopic parameters., Comment: Please find the accepted paper with complete reference list at https://joss.theoj.org/papers/10.21105/joss.06346

In this work, the univariant two-phase coexistence line of the hydrate of tetrahydrofuran (THF) is determined from 100 to 1000 bar by molecular dynamics simulations. The study is carried out by putting in contact a THF hydrate phase with a stoichiometric aqueous solution phase. Following the direct coexistence technique, the pressure has been fixed, and the coexistence line has been determined by analyzing if the hydrate phase grows or melts at different values of temperature. The model of water used is the well-known TIP4P/Ice model. We have used two different models of THF based on the transferable parameters for phase equilibria-united atom approach (TraPPE-UA), the original (flexible) TraPPe-UA model as well as a rigid and planar version of it. Overall, at high pressures, small differences have been observed in the results obtained by both models. Also, large differences have been observed in the computational efforts required by the simulations performed using both models, being the rigid and planar version much faster than the original one. The effect of the unlike dispersive interactions between the water and THF molecules has been also analyzed at 250 bar using the rigid and planar THF model. In particular, we have modified the Berthelot combining rule by adding a factor ({\xi}O-THF) that modifies the unlike water-THF dispersive interactions and we have analyzed the effect on the dissociation temperature when {\xi}O-THF is modified from 1.0 (original Berthelot combining rule) to 1.4 (modified Berthelot combining rule). We have extended the study using {\xi}O-THF = 1.4 and the rigid THF model to the rest of the pressures considered in this work, finding an excellent agreement with the scarce experimental data taken from the literature., Comment: 10 pages, 5 figures

Across a broad range of qubits, a pervasive trade-off becomes obvious: increased coherence seems to be only possible at the cost of qubit speed. This is consistent with the notion that protecting a qubit from its noisy surroundings also limits the control over it. Indeed, from ions to atoms, to superconductors and spins, the leading qubits share a similar Q-factor - the product of speed and coherence time - even though the speed and coherence of various qubits can differ by up to 8 orders of magnitude. This is the qubit speed-coherence dilemma: qubits are either coherent but slow or fast but short-lived. Here, we demonstrate a qubit for which we can triple the speed while simultaneously quadrupling the Hahn-echo coherence time when tuning a local electric field. In this way, the qubit speed and coherence scale together without compromise on either quantity, boosting the Q-factor by over an order of magnitude. Our qubit is a hole spin in a Ge/Si core/shell nanowire providing strong 1D confinement, resulting in the direct Rashba spin-orbit interaction. Due to Heavy-hole light-hole mixing a maximum of the spin-orbit strength is reached at finite electrical field. At the local maximum, charge fluctuations are decoupled from the qubit and coherence is enhanced, yet the drive speed becomes maximal. Our proof-of-concept experiment shows that a properly engineered qubit can be made faster and simultaneously more coherent, removing an important roadblock. Further, it demonstrates that through all-electrical control a qubit can be sped up, without coupling more strongly to the electrical noise environment. As charge fluctuators are unavoidable in semiconductors and all-electrical control is highly scalable, our results improve the prospects for quantum computing in Si and Ge., Comment: Main: 6 pages with 3 display items plus 2 pages for references and methods Supplementary: 12 pages with 7 display items

Spanning over two decades, the study of qubits in semiconductors for quantum computing has yielded significant breakthroughs. However, the development of large-scale semiconductor quantum circuits is still limited by challenges in efficiently tuning and operating these circuits. Identifying optimal operating conditions for these qubits is complex, involving the exploration of vast parameter spaces. This presents a real 'needle in the haystack' problem, which, until now, has resisted complete automation due to device variability and fabrication imperfections. In this study, we present the first fully autonomous tuning of a semiconductor qubit, from a grounded device to Rabi oscillations, a clear indication of successful qubit operation. We demonstrate this automation, achieved without human intervention, in a Ge/Si core/shell nanowire device. Our approach integrates deep learning, Bayesian optimization, and computer vision techniques. We expect this automation algorithm to apply to a wide range of semiconductor qubit devices, allowing for statistical studies of qubit quality metrics. As a demonstration of the potential of full automation, we characterise how the Rabi frequency and g-factor depend on barrier gate voltages for one of the qubits found by the algorithm. Twenty years after the initial demonstrations of spin qubit operation, this significant advancement is poised to finally catalyze the operation of large, previously unexplored quantum circuits.

Most existing exoplanets are discovered using validation techniques rather than being confirmed by complementary observations. These techniques generate a score that is typically the probability of the transit signal being an exoplanet (y(x)=exoplanet) given some information related to that signal (represented by x). Except for the validation technique in Rowe et al. (2014) that uses multiplicity information to generate these probability scores, the existing validation techniques ignore the multiplicity boost information. In this work, we introduce a framework with the following premise: given an existing transit signal vetter (classifier), improve its performance using multiplicity information. We apply this framework to several existing classifiers, which include vespa (Morton et al. 2016), Robovetter (Coughlin et al. 2017), AstroNet (Shallue & Vanderburg 2018), ExoNet (Ansdel et al. 2018), GPC and RFC (Armstrong et al. 2020), and ExoMiner (Valizadegan et al. 2022), to support our claim that this framework is able to improve the performance of a given classifier. We then use the proposed multiplicity boost framework for ExoMiner V1.2, which addresses some of the shortcomings of the original ExoMiner classifier (Valizadegan et al. 2022), and validate 69 new exoplanets for systems with multiple KOIs from the Kepler catalog., Comment: The paper is accepted for publication in the Astronomical Journal in April 27th, 2023

Radio frequency reflectometry techniques enable high bandwidth readout of semiconductor quantum dots. Careful impedance matching of the resonant circuit is required to achieve high sensitivity, which however proves challenging at cryogenic temperatures. Gallium arsenide-based voltage-tunable capacitors, so-called varactor diodes, can be used for in-situ tuning of the circuit impedance but deteriorate and fail at temperatures below 10 K and in magnetic fields. Here, we investigate a varactor based on strontium titanate with hyperabrupt capacitance-voltage characteristic, that is, a capacitance tunability similar to the best gallium arsenide-based devices. The varactor design introduced here is compact, scalable and easy to wirebond with an accessible capacitance range from 45 pF to 3.2 pF. We tune a resonant inductor-capacitor circuit to perfect impedance matching and observe robust, temperature and field independent matching down to 11 mK and up to 2 T in-plane field. Finally, we perform gate-dispersive charge sensing on a germanium/silicon core/shell nanowire hole double quantum dot, paving the way towards gate-based single-shot spin readout. Our results bring small, magnetic field-resilient, highly tunable varactors to mK temperatures, expanding the toolbox of cryo-radio frequency applications., Comment: 5 pages + 5 pages Appendix; 4 figures + 8 figures in Appendix; presented at APS March Meeting 2023 Session N72.002

The ability to spatially resolve the carrier mobility profile along the cross section of micrometer-thin solar cells is vital both for fundamental studies in photovoltaics and as a quality control for reproducibly obtaining high conversion efficiencies in commercial solar cell modules. Presently, no technique capable of such an endeavor is available to the best of our knowledge. Here, we introduce a novel method capable of profiling the carrier mobility along the z-axis in thin-film photovoltaics. Our setup is based on the integration of photogenerated charge extraction by linearly increasing voltage (p-CELIV) with a scanning confocal optical microscope (SCOM) towards a cross-sectional sensitive p-CELIV (cs-p-CELIV) system. As geminate recombination of excess carriers is the most frequent radiative pathway for electrons and holes in solar cells at low power density of illumination, while nongeminate recombination dominates at high power, enhanced nongeminate recombination occurs at the SCOM focal plane. Thus, the cs-p-CELIV signal provides enhanced information on the mobility of all of the cross-sectional layers, except for the focal plane. By scanning the focal plane along the z-axis, the mobility profile can be derived. To demonstrate our technique, we use it to investigate the carrier mobility in a hydrogenated amorphous silicon (a-Si:H) solar cell. The mobility profile obtained by cs-p-CELIV correlates well with the H content profile, measured independently, and is in excellent agreement with models suggesting a critical role of Si-H bonding in locally determining the carrier mobility in a-Si:H., Comment: 30 pages, 7 figures