Daily Papers

As host to two accreting planets, PDS 70 provides a unique opportunity to probe the chemical complexity of atmosphere-forming material. We present ALMA Band 6 observations of the PDS~70 disk and report the first chemical inventory of the system. With a spatial resolution of 0.4''-0.5'' (sim50 au), 12 species are detected, including CO isotopologues and formaldehyde, small hydrocarbons, HCN and HCO+ isotopologues, and S-bearing molecules. SO and CH3OH are not detected. All lines show a large cavity at the center of the disk, indicative of the deep gap carved by the massive planets. The radial profiles of the line emission are compared to the (sub-)mm continuum and infrared scattered light intensity profiles. Different molecular transitions peak at different radii, revealing the complex interplay between density, temperature and chemistry in setting molecular abundances. Column densities and optical depth profiles are derived for all detected molecules, and upper limits obtained for the non detections. Excitation temperature is obtained for H2CO. Deuteration and nitrogen fractionation profiles from the hydro-cyanide lines show radially increasing fractionation levels. Comparison of the disk chemical inventory to grids of chemical models from the literature strongly suggests a disk molecular layer hosting a carbon to oxygen ratio C/O>1, thus providing for the first time compelling evidence of planets actively accreting high C/O ratio gas at present time.

Ammonia (NH3) is mainly produced through the traditional Haber-Bosch process under harsh conditions with huge energy consumption and massive carbon dioxide (CO2) emission. The nitrogen electroreduction reaction (NERR), as an energy-efficient and environment-friendly process of converting nitrogen (N2) to NH3 under ambient conditions, has been regarded as a promising alternative to the Haber-Bosch process and has received enormous interest in recent years. Although some exciting progress has been made, considerable scientific and technical challenges still exist in improving the NH3 yield rate and Faradic efficiency, understanding the mechanism of the reaction and promoting the wide commercialization of NERR. Single-atom catalysts (SACs) have emerged as promising catalysts because of its atomically dispersed activity sites and maximized atom efficiency, unsaturated coordination environment, and its unique electronic structure, which could significantly improve the rate of reaction and yield rate of NH3. In this review we briefly introduce the unique structural and electronic features of SACs, which contributes to comprehensively understand the reaction mechanism owing to their structural simplicity and diversity, and in turn expedite the rational design of fantastic catalysts at the atomic scale. Then, we summarize the most recent experimental and computational efforts on developing novel SACs with excellent NERR performance, including precious metal-, nonprecious metal- and nonmetal-based SACs. Finally, we present challenges and perspectives of SACs on NERR, as well as some potential means for advanced NERR catalyst.

Measuring soil health indicators is an important and challenging task that affects farmers' decisions on timing, placement, and quantity of fertilizers applied in the farms. Most existing methods to measure soil health indicators (SHIs) are in-lab wet chemistry or spectroscopy-based methods, which require significant human input and effort, time-consuming, costly, and are low-throughput in nature. To address this challenge, we develop an artificial intelligence (AI)-driven near real-time unmanned aerial vehicle (UAV)-based multispectral sensing (UMS) solution to estimate total nitrogen (TN) of the soil, an important macro-nutrient or SHI that directly affects the crop health. Accurate prediction of soil TN can significantly increase crop yield through informed decision making on the timing of seed planting, and fertilizer quantity and timing. We train two machine learning models including multi-layer perceptron and support vector machine to predict the soil nitrogen using a suite of data classes including multispectral characteristics of the soil and crops in red, near-infrared, and green spectral bands, computed vegetation indices, and environmental variables including air temperature and relative humidity. To generate the ground-truth data or the training data for the machine learning models, we measure the total nitrogen of the soil samples (collected from a farm) using laser-induced breakdown spectroscopy (LIBS).

Nitrogen (N) management is critical to sustain soil fertility and crop production while minimizing the negative environmental impact, but is challenging to optimize. This paper proposes an intelligent N management system using deep reinforcement learning (RL) and crop simulations with Decision Support System for Agrotechnology Transfer (DSSAT). We first formulate the N management problem as an RL problem. We then train management policies with deep Q-network and soft actor-critic algorithms, and the Gym-DSSAT interface that allows for daily interactions between the simulated crop environment and RL agents. According to the experiments on the maize crop in both Iowa and Florida in the US, our RL-trained policies outperform previous empirical methods by achieving higher or similar yield while using less fertilizers

Liquid nitrogen (LN2) is a long-time favorite for physics demonstrations, with a large repertoire of crowd-pleasing experiments that are cornerstones in outreach efforts. While R1 universities usually have a ready LN2 supply for their Physics, Chemistry, and Biology departments, K-12 and two-year college teachers often have to go to specialty suppliers to obtain LN2, and also need access to expensive storage equipment. Dry ice (solid CO2) is available at many super markets, and as such its suitability as a substitute for LN2 was explored, with the results discussed below. At 77K (-196{\deg}C) LN2 is considerably colder than dry ice at 195K (-78.5{\deg}C), however some demonstrations are still viable.

Astrochemical models of interstellar clouds, the sites of stars, and planet formation require information about spin-state chemistry to allow quantitative comparison with spectroscopic observations. In particular, it is important to know if full scrambling or H abstraction (also known as proton hopping) takes place in ion-neutral reactions. The reaction of Cl+ and HCl+ with H2 and isotopologues has been studied at cryogenic temperatures between 20 and 180 K using a 22 pole radio frequency ion trap. Isotopic exchange processes are used to probe the reaction mechanism of the HCl+ + H2 reaction. The results are compared with previous measurements and theoretical predictions. The rate coefficients for the Cl+ + H2 and HCl+ + H2 reactions are found to be constant in the range of temperatures studied, except for the DCl+ + D2 reaction, where a weak negative temperature dependence is observed, and reactions with D2 are found to be significantly slower than the Langevin rate. No isotopic exchange reactions are observed to occur for the H2Cl+ ion. The analysis of the products of the HCl+ + H2 isotopic system clearly indicates that the reaction proceeds via simple hydrogen atom abstraction.

This article presents a review about the main CERN n\_TOF contributions to the field of neutron-capture experiments of interest for s-process nucleosynthesis studies over the last 25 years, with special focus on the measurement of radioactive isotopes. A few recent capture experiments on stable isotopes of astrophysical interest are also discussed. Results on s-process branching nuclei are appropriate to illustrate how advances in detection systems and upgrades in the facility have enabled increasingly challenging experiments and, as a consequence, have led to a better understanding and modeling of the s-process mechanism of nucleosynthesis. New endeavors combining radioactive-ion beams from ISOLDE for the production of radioisotopically pure samples for activation experiments at the new NEAR facility at n\_TOF are briefly discussed. On the basis of these new exciting results, also current limitations of state-of-the-art TOF and activation techniques will be depicted, thereby showing the pressing need for further upgrades and enhancements on both facilities and detection systems. A brief account of the potential technique based on inverse kinematics for direct neutron-capture measurements is also presented.

This study investigates the relationship between sugarcane yield and cane height derived under different water and nitrogen conditions from pre-harvest Digital Surface Model (DSM) obtained via Unmanned Aerial Vehicle (UAV) flights over a sugarcane test farm. The farm was divided into 62 blocks based on three water levels (low, medium, and high) and three nitrogen levels (low, medium, and high), with repeated treatments. In pixel distribution of DSM for each block, it provided bimodal distribution representing two peaks, ground level (gaps within canopies) and top of the canopies respectively. Using bimodal distribution, mean cane height was extracted for each block by applying a trimmed mean to the pixel distribution, focusing on the top canopy points. Similarly, the extracted mean elevation of the base was derived from the bottom points, representing ground level. The Derived Cane Height Model (DCHM) was generated by taking the difference between the mean canopy height and mean base elevation for each block. Yield measurements (tons/acre) were recorded post-harvest for each block. By aggregating the data into nine treatment zones (e.g., high water-low nitrogen, low water-high nitrogen), the DCHM and median yield were calculated for each zone. The regression analysis between the DCHM and corresponding yields for the different treatment zones yielded an R 2 of 0.95. This study demonstrates the significant impact of water and nitrogen treatments on sugarcane height and yield, utilizing one-time UAV-derived DSM data.

We present a vector-based method to balance chemical reactions. The algorithm builds candidates in a deterministic way, removes duplicates, and always prints coefficients in the lowest whole-number form. For redox cases, electrons and protons/hydroxide are treated explicitly, so both mass and charge are balanced. We also outline the basic principles of the vector formulation of stoichiometry, interpreting reactions as integer vectors in composition space, this geometric view supports compact visualizations of reagent-product interactions and helps surface distinct reaction families. The method enumerates valid balances for arbitrary user-specified species lists without special-case balancing rules or symbolic tricks, and it provides a clean foundation for developing new algorithmic variants (e.g., alternative objectives or constraints). On representative examples (neutralization, double displacement, decomposition, classical redox, small multicomponent sets) and a negative control, the method produced correct integer balances. When multiple balances exist, we report a canonical one - minimizing the total coefficient sum with a simple tie-breaker - without claiming global optimality beyond the solutions the search enumerates. The procedure applies per reaction and extends to reaction networks via consistent per-reaction application. We do not report runtimes, broader benchmarking and code/data release are planned.

The study demonstrates the capabilities of a vector-based approach for calculating stoichiometric coefficients in chemical equations, using black powder as an illustrative example. A method is proposed for selecting and constraining intermediate interactions between reactants, as well as for identifying final products. It is shown that even a small number of components can lead to a large number of final and intermediate products. Through concrete calculations, a correlation is established between the number of possible chemical equations and the number of reactants. A methodology is proposed for computing all possible chemical equations within a reaction system for arbitrary component ratios, enabling the derivation of all feasible chemical reactions. Additionally, a method is developed for calculating the chemical composition for a fixed set of reactants, allowing for the evaluation of the set of products resulting from all possible chemical interactions given a specified initial composition.

The escalating global concern over extensive food wastage necessitates innovative solutions to foster a net-zero lifestyle and reduce emissions. The LILA home composter presents a convenient means of recycling kitchen scraps and daily food waste into nutrient-rich, high-quality compost. To capture the nutritional information of the produced compost, we have created and annotated a large high-resolution image dataset of kitchen food waste with segmentation masks of 19 nutrition-rich categories. Leveraging this dataset, we benchmarked four state-of-the-art semantic segmentation models on food waste segmentation, contributing to the assessment of compost quality of Nitrogen, Phosphorus, or Potassium. The experiments demonstrate promising results of using segmentation models to discern food waste produced in our daily lives. Based on the experiments, SegFormer, utilizing MIT-B5 backbone, yields the best performance with a mean Intersection over Union (mIoU) of 67.09. Class-based results are also provided to facilitate further analysis of different food waste classes.

As global fertilizer application rates increase, high-quality datasets are paramount for comprehensive analyses to support informed decision-making and policy formulation in crucial areas such as food security or climate change. This study aims to fill existing data gaps by employing two machine learning models, eXtreme Gradient Boosting and HistGradientBoosting algorithms to produce precise country-level predictions of nitrogen (N), phosphorus pentoxide (P_2O_5), and potassium oxide (K_2O) application rates. Subsequently, we created a comprehensive dataset of 5-arcmin resolution maps depicting the application rates of each fertilizer for 13 major crop groups from 1961 to 2019. The predictions were validated by both comparing with existing databases and by assessing the drivers of fertilizer application rates using the model's SHapley Additive exPlanations. This extensive dataset is poised to be a valuable resource for assessing fertilization trends, identifying the socioeconomic, agricultural, and environmental drivers of fertilizer application rates, and serving as an input for various applications, including environmental modeling, causal analysis, fertilizer price predictions, and forecasting.

The binding energies of the five bound rotational levels J=0-4 in the highest vibrational level v=14 in the X^1Sigma_g^+ ground electronic state of H_2 were measured in a three-step ultraviolet-laser experiment. Two-photon UV-photolysis of H_2S produced population in these high-lying bound states, that were subsequently interrogated at high precision via Doppler-free spectroscopy of the F^1Sigma_g^+ - X^1Sigma_g^+ system. A third UV-laser was used for detection through auto-ionizing resonances. The experimentally determined binding energies were found to be in excellent agreement with calculations based on non-adiabatic perturbation theory, also including relativistic and quantum electrodynamical contributions. The s-wave scattering length of the H + H system is derived from the binding energy of the last bound J=0 level via a direct semi-empirical approach, yielding a value of a_s = 0.2724(5) a_0, in good agreement with a result from a previously followed theoretical approach. The subtle effect of the malpha^4 relativity contribution to a_s was found to be significant. In a similar manner a value for the p-wave scattering volume is determined via the J=1 binding energy yielding a_p = -134.0000(6) a_0^3. The binding energy of the last bound state in H_2, the (v=14, J=4) level, is determined at 0.023(4) cm^{-1}, in good agreement with calculation. The effect of the hyperfine substructure caused by the two hydrogen atoms at large internuclear separation, giving rise to three distinct dissociation limits, is discussed.

This work aims to develop a method based on a structurally reliable ice model and a statistically and physico-chemically robust approach for BE distribution inference, with the aim to be applicable to various relevant interstellar species. A multiscale computational approach is presented, with a Molecular Dynamics (MD) Heat & Quench protocol for the amorphous water ice model, and an ONIOM(B3LYP-D3(BJ)/6-311+G**:GFN2-xtb) scheme for the BE inference, with a prime emphasis onto the BE/real system size convergence. The sampling of the binding configurations is twofold, exploring both regularly spaced binding sites, as well as various adsorbate-to-substrate orientations on each locally distinct site. This second source of BE diversity accounts for the local roughness of the potential energy landscape of the substrate. Three different adsorbate test cases are considered, i.e. NH3, CO and CH4, owing to their significance in dust icy mantles, and their distinct binding behavior with water ices. The BE distributions for NH3, CO and CH4 have been inferred, with converged statistics. The distribution for NH3 is better represented by a double Gaussian component profile. Three starting adsorbate orientations per site are required to reach convergence for both Gaussian components of NH3, while 2 orientations are sufficient for CO, and one unique for CH4 (symmetric). Further geometrical and molecular surrounding insights have been provided. These results encompass previously reported results.

To meet the challenges of high-resolution molecular spectroscopy, increasingly sophisticated spectroscopic techniques were developed. For a long time FTIR and laser-based spectroscopies were used for these studies. The recent development of dual-comb spectroscopy at high-resolution makes this technique a powerful tool for gas phase studies. We report on the use and characterization of the IRis-F1, a tabletop mid-infrared dual-comb spectrometer, in the newly developed step-sweep mode. The resolution of the wavenumber axis is increased by step-wise tuning (interleaving) and accurate measurement of the laser center wavelength and repetition frequency. Doppler limited measurements of N2O and CH4 reveal a wavenumber accuracy of 1E-4 cm-1 on the covered range of > 50 cm-1. Measured half-widths of absorption lines show no systematic broadening, indicating a negligible instrument response function. Finally, measurements of nitrogen pressure broadening coefficients in the v4 band of methane show that quantum cascade laser dual-comb spectroscopy in step-sweep mode is well adapted for measurements of precision spectroscopic data, in particular line shape parameters.

Recent JWST observations with NIRCam and MIRI of the ultra-short-period super-Earth 55 Cancri e indicate a possible volatile atmosphere surrounding the planet. Previous analysis of the NIRCam spectra suggested potential absorption features from CO2 or CO and significant sub-weekly variability. The MIRI low-resolution spectrum does not contain substantial features but was found to be consistent with effective heat redistribution models. In this work, we computed a grid of over 25000 self-consistent 1D forward models incorporating H-N-O-C-S-P-Si-Ti equilibrium chemistry and assessed plausible atmospheric compositions based on the current JWST data. Despite exhaustive analysis, the composition and properties of the atmosphere remain elusive. While our results statistically favour a global, hydrogen-free, nitrogen-dominated atmosphere enriched in PO and CO2, various alternative compositions, including H2O-,CO-, PH3-, or Si-bearing remain viable explanations. Unconstrained heat redistribution efficiency and absolute NIRCam flux are among the largest sources of uncertainty in our analysis. We also find that the heat redistribution factor and surface pressure are highly degenerate with atmospheric composition, and that these parameters cannot be independently constrained using current JWST observations. Furthermore, we show that the observed variability may arise from dynamic interactions between the atmosphere and an underlying magma ocean, driving rapid shifts in atmospheric chemistry and thermal emission. Our results highlight the importance of using self-consistent forward models when analysing novel JWST spectra with limited signal-to-noise ratios -- such as those of 55 Cancri e -- as it allows for a more comprehensive evaluation of potential atmospheric scenarios while also being less sensitive to subtle spectral differences than retrievals...

The measured neutron flux from the Moons south polar region shows evidence of locally enhanced hydrogen concentrations, likely in the form of water ice, within most permanently shadowed regions (PSR), poleward of 77 deg S latitude. Results are consistent with the original findings of Watson et al, 1961, which found that the PSRs cryogenic surfaces create exclusive conditions for the sequestration of water ice, due to their extremely low sublimation rates. Widespread PSR hydrogenation is demonstrated in several studies by showing that the contrasting PSR area distribution is being instrumentally blurred. The PSRs expected hydrogen observations are correlated by their area fraction of the fixed 30 km diameter footprint area of the Collimated Sensor for Epithermal Neutrons (CSETN), which is part of the Lunar Exploration Neutron Detector (LEND) onboard the Lunar Reconnaissance Orbiter (LRO). The correlation indicates that the PSRs are similarly hydrogenated, with an expected concentration = 0.27 wt%, relative to that of the anhydrous reference terrain (lower bounds). Hydrogen concentrations are demonstrated to be correlated to maximum temperature distributions within the basins of Haworth, Shoemaker and Faustini PSRs. Cabeus-1 PSR shows an anomalously enhanced hydrogen concentration indicating a second process contributes to its hydrogen budget. Results are consistent with ongoing processes that introduce volatiles to the surface including outgassing, solar wind production with regolith silicates, and mixing from small scale meteor impacts and diurnal temperature variation. We validate the bandpass filter used to subtract CSETNs detection of uncollimated neutrons with profiles of several PSRs neutron suppression before and after processing. Keywords: Moon, Epithermal Neutron, Hydrogen, Water, Ice, Volatiles, LRO, LEND, Diviner, LOLA

Nuclear Magnetic Resonance (NMR) spectroscopy is one of the most powerful and widely used tools for molecular structure elucidation in organic chemistry. However, the interpretation of NMR spectra to determine unknown molecular structures remains a labor-intensive and expertise-dependent process, particularly for complex or novel compounds. Although recent methods have been proposed for molecular structure elucidation, they often underperform in real-world applications due to inherent algorithmic limitations and limited high-quality data. Here, we present NMR-Solver, a practical and interpretable framework for the automated determination of small organic molecule structures from ^1H and ^{13}C NMR spectra. Our method introduces an automated framework for molecular structure elucidation, integrating large-scale spectral matching with physics-guided fragment-based optimization that exploits atomic-level structure-spectrum relationships in NMR. We evaluate NMR-Solver on simulated benchmarks, curated experimental data from the literature, and real-world experiments, demonstrating its strong generalization, robustness, and practical utility in challenging, real-life scenarios. NMR-Solver unifies computational NMR analysis, deep learning, and interpretable chemical reasoning into a coherent system. By incorporating the physical principles of NMR into molecular optimization, it enables scalable, automated, and chemically meaningful molecular identification, establishing a generalizable paradigm for solving inverse problems in molecular science.

Proteins perform nearly all cellular functions and constitute most drug targets, making their analysis fundamental to understanding human biology in health and disease. Tandem mass spectrometry (MS^2) is the major analytical technique in proteomics that identifies peptides by ionizing them, fragmenting them, and using the resulting mass spectra to identify and quantify proteins in biological samples. In MS^2 analysis, peptide fragment ion probability prediction plays a critical role, enhancing the accuracy of peptide identification from mass spectra as a complement to the intensity information. Current approaches rely on global statistics of fragmentation, which assumes that a fragment's probability is uniform across all peptides. Nevertheless, this assumption is oversimplified from a biochemical principle point of view and limits accurate prediction. To address this gap, we present Pep2Prob, the first comprehensive dataset and benchmark designed for peptide-specific fragment ion probability prediction. The proposed dataset contains fragment ion probability statistics for 608,780 unique precursors (each precursor is a pair of peptide sequence and charge state), summarized from more than 183 million high-quality, high-resolution, HCD MS^2 spectra with validated peptide assignments and fragmentation annotations. We establish baseline performance using simple statistical rules and learning-based methods, and find that models leveraging peptide-specific information significantly outperform previous methods using only global fragmentation statistics. Furthermore, performance across benchmark models with increasing capacities suggests that the peptide-fragmentation relationship exhibits complex nonlinearities requiring sophisticated machine learning approaches.

Elemental abundances in the solar corona differ from those in the photosphere, with low first ionization potential (FIP) elements being enhanced, a phenomenon known as the FIP effect. This enhancement is attributed to ponderomotive forces linked to magnetohydrodynamic (MHD) waves, particularly incompressible transverse waves. Our study investigates the relationship between coronal abundance fractionation and chromospheric transverse MHD waves by examining the spatial correlation between FIP fractionation and these waves and by analyzing their properties to test the ponderomotive force model. We used H alpha data from the Fast Imaging Solar Spectrograph at the Goode Solar Telescope to detect chromospheric transverse MHD waves and Si{X} (low FIP) and S{X} (high FIP) spectra from Hinode EUV Imaging Spectrometer to determine relative abundances in an active region. Extrapolated linear force free magnetic fields from Solar Dynamics Observatory/Helioseismic and Magnetic Imager magnetograms further linked the observed chromospheric waves with coronal composition. Approximately 400 wave packets were identified and characterized by their period, velocity amplitude, propagation speed, and direction. These incompressible or weakly compressible waves were mainly observed near loop footpoints in the sunspot penumbra and superpenumbral fibrils. Regions of high FIP fractionation coincided with closed magnetic fields where these waves were present, and low-frequency, downward-propagating waves comprised about 43/% of the total. Our results demonstrate a strong correlation between coronal abundance fractionation and chromospheric transverse MHD waves, supporting the view that the FIP effect is driven by the ponderomotive force from these waves.