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III-nitrides have fomented a revolution in the lighting industry and are poised to make a huge impact in the field of power electronics. In the III-nitride family, the crystal growth and use of hexagonal BN (h-BN) as an ultrawide bandgap (UWBG) semiconductor are much less developed. Bulk crystals of h-BN produced by the high-temperature/high-pressure and the metal flux solution methods possess very high crystalline and optical qualities but are impractical to serve as substrates or for device implementation as their sizes are typically in millimeters. The development of crystal growth technologies for producing thick epitaxial films (or quasi-bulk or semi-bulk crystals) in large wafer sizes with high crystalline quality is a prerequisite for utilizing h-BN as an UWBG electronic material. Compared to traditional III-nitrides, BN has another unique application as solid-state neutron detectors, which however, also require the development of quasi-bulk crystals to provide high detection efficiencies because the theoretical efficiency (ηi) relates to the detector thickness (d) by η i = 1 − e − d λ , where λ denotes the thermal neutron absorption length which is 47 μm (237 μm) for 10B-enriched (natural) h-BN. We provide an overview and recent progress toward the development of h-BN quasi-bulk crystals via hydride vapor phase epitaxy (HVPE) growth and the attainment of thermal neutron detectors based on 100 μm thick 10B-enriched h-BN with a record efficiency of 60%. The thermal neutron detection efficiency was shown to enhance at elevated temperatures. Benchmarking the crystalline and optical qualities of h-BN quasi-bulk crystals with the state-of-the-art mm-sized bulk crystal flakes and 0.5 μm thick epitaxial films identified that reducing the density of native defects such as vacancies remains the most critical task for h-BN quasi-bulk crystal growth by HVPE. [ABSTRACT FROM AUTHOR]

Tritium self-sufficiency in fusion nuclear reactors will be based on the neutron capture by lithium in the so-called breeding blankets of the reactor, a nuclear reaction that will produce helium along with tritium. The low solubility of helium in liquid metals could cause the eventual formation of helium bubbles, which may have a negative impact on the performance of the breeding blanket in a way that has yet to be fully understood. In this work, we provide deep insight into the behavior of lithium and helium mixtures at experimentally operating conditions (800 K and pressures between 1 and 100 bars) using a microscopic model suitable to describe the interactions between helium and lithium at the atomic level, in excellent agreement with available experimental data. The simulations predict the formation of helium bubbles with radii around 10 Å at ambient pressure with surface tension values in the range of 0.6–1.0 N/m. We also report the cohesive energies of helium and the work of formation of the cluster of atoms, as well as a quantitative estimation of the Hildebrand and Kumar cohesion parameters. Our results indicate that the segregation between He and Li atoms is strong, and once a bubble is formed, it never dissociates. [ABSTRACT FROM AUTHOR]

We compute the structure of a Newtonian, multi-ion radiation-mediated shock (RMS) for different compositions anticipated in various stellar explosions. We use a multifluid RMS model that incorporates electrostatic coupling between the different plasma constituents as well as Coulomb friction in a self-consistent manner, and approximates the effect of pair creation and the presence of free neutrons in the shock upstream on the shock structure. We find that under certain conditions a significant velocity separation is developed between different ions in the shock downstream and demonstrate that in fast enough shocks ion–ion collisions may trigger fusion and fission events at a relatively high rate. Our analysis ignores anomalous coupling through plasma microturbulence, which might reduce the velocity spread downstream below the activation energy for nuclear reactions. A rough estimate of the scale separation in RMS suggests that for shocks propagating in binary neutron star (BNS) merger ejecta, the anomalous coupling length may exceed the radiation length, allowing a considerable composition change behind the shock via inelastic collisions of |$\alpha$| particles with heavy elements at shock velocities |$\beta _\mathrm{ u}\gtrsim 0.25$|⁠. A sufficient abundance of free neutrons in the shock upstream, as expected during the first second after the merger, is also expected to alter the ejecta composition through neutron capture downstream. The resultant change in the composition profile may affect the properties of the early kilonova emission. The generation of microturbulence due to velocity separation can also give rise to particle acceleration that might alter the breakout signal in supernovae and other systems. [ABSTRACT FROM AUTHOR]

The number of neutrons emitted from a nuclear reaction plays a crucial role in various fields, including nuclear theory, nuclear nonproliferation, nuclear energy and nuclear criticality safety. Accurate determination of neutron multiplicities requires the application of several corrections, with dead-time correction and background subtraction being particularly significant. These corrections become more challenging for neutron detectors with time-dependent neutron capture. In this work, we perform a comprehensive study of three existing methods used for dead-time correction and background subtraction in neutron detectors with time-dependent neutron capture. The methods were tested for dead-times in the range from 0 to 1 μs using a Monte Carlo model simulating the dead-time and background effects in the standard neutron multiplicity probability distribution of 252 Cf. The previous methods showed larger than desired uncertainty or systematic trade off. Those uncertainties prompted the development of a novel approach using neural networks trained with data from Monte Carlo simulations. The Neural Network method enabled the correction of neutron multiplicity probabilities more accurately than the other methods with fractional errors smaller than 3% for multiplicities around the peak of 252 Cf. A similar approach using neural networks could be applied to problems where the system being studied can be accurately simulated without having an accurate analytical description available. The neural network method presented in this paper can be easily expanded if multiplicities greater than 10 are expected. [ABSTRACT FROM AUTHOR]

Neutron capture enhanced particle therapy (NCEPT) is a proposed augmentation of charged particle therapy that exploits thermal neutrons generated internally, within the treatment volume via nuclear fragmentation, to deliver a biochemically targeted radiation dose to cancer cells. This work is the first experimental demonstration of NCEPT, performed using both carbon and helium ion beams with 2 different targeted neutron capture agents (NCAs). Human glioblastoma cells (T98G) were irradiated by carbon and helium ion beams in the presence of NCAs [10B]-BPA and [157Gd]-DOTA-TPP. Cells were positioned within a polymethyl methacrylate phantom either laterally adjacent to or within a 100 × 100 × 60 mm spread out Bragg peak (SOBP). The effect of NCAs and location relative to the SOBP on the cells was measured by cell growth and survival assays in 6 independent experiments. Neutron fluence within the phantom was characterized by quantifying the neutron activation of gold foil. Cells placed inside the treatment volume reached 10% survival by 2 Gy of carbon or 2 to 3 Gy of helium in the presence of NCAs compared with 5 Gy of carbon and 7 Gy of helium with no NCA. Cells placed adjacent to the treatment volume showed a dose-dependent decrease in cell growth when treated with NCAs, reaching 10% survival by 6 Gy of carbon or helium (to the treatment volume), compared with no detectable effect on cells without NCA. The mean thermal neutron fluence at the center of the SOBP was approximately 2.2 × 109 n/cm2/Gy (relative biological effectiveness) for the carbon beam and 5.8 × 109 n/cm2/Gy (relative biological effectiveness) for the helium beam and gradually decreased in all directions. The addition of NCAs to cancer cells during carbon and helium beam irradiation has a measurable effect on cell survival and growth in vitro. Through the capture of internally generated neutrons, NCEPT introduces the concept of a biochemically targeted radiation dose to charged particle therapy. NCEPT enables the established pharmaceuticals and concepts of neutron capture therapy to be applied to a wider range of deeply situated and diffuse tumors, by targeting this dose to microinfiltrates and cells outside of defined treatment regions. These results also demonstrate the potential for NCEPT to provide an increased dose to tumor tissue within the treatment volume, with a reduction in radiation doses to off-target tissue. [ABSTRACT FROM AUTHOR]

Unlike most of the periodic table, many rare‐earth elements display considerable resonant scattering for thermal neutrons. Although this property is accompanied by strong neutron absorption, modern high‐intensity neutron sources make diffraction experiments possible with these elements. Computation of scattering intensities is accomplished by fitting the variation in resonant scattering lengths (b0, b′ and b′′) to a semi‐empirical Breit–Wigner formalism, which can be evaluated over the range of neutron energies useful for diffraction, typically E = 10–600 meV; λ = 0.4–2.8 Å (with good extrapolation to longer wavelengths). [ABSTRACT FROM AUTHOR]

Two decades on, the study of hypervelocity stars is still in its infancy. These stars can provide novel constraints on the total mass of the Galaxy and its dark matter distribution. However how these stars are accelerated to such high velocities is unclear. Various proposed production mechanisms for these stars can be distinguished using chemo-dynamic tagging. The advent of Gaia and other large surveys have provided hundreds of candidate hyper velocity objects to target for ground-based high-resolution follow-up observations. We conduct high-resolution spectroscopic follow-up observations of 16 candidate late-type hyper velocity stars using the Apache Point Observatory and the McDonald Observatory. We derive atmospheric parameters and chemical abundances for these stars. We measure up to 22 elements, including the following nucleosynthetic families: |$\alpha$| (Mg, Si, Ca, and Ti), light/odd-Z (Na, Al, V, Cu, and Sc), Fe-peak (Fe, Cr, Mn, Co, Ni, and Zn), and neutron capture (Sr, Y, Zr, Ba, La, Nd, and Eu). Our kinematic analysis shows one candidate is unbound, two are marginally bound, and the remainder are bound to the Galaxy. Finally, for the three unbound or marginally bound stars, we perform orbit integration to locate possible globular cluster or dwarf galaxy progenitors. We do not find any likely candidate systems for these stars and conclude that the unbound stars are likely from the the stellar halo, in agreement with the chemical results. The remaining bound stars are all chemically consistent with the stellar halo as well. [ABSTRACT FROM AUTHOR]

We report Nd and Sm isotopic compositions of four samples of Ryugu returned by the Hayabusa2 mission, including "A" (first touchdown) and "C" (second touchdown) samples, and several carbonaceous chondrites to evaluate potential genetic relationships between Ryugu and known chondrite groups and track the cosmic ray exposure history of Ryugu. We resolved Nd and Sm isotopic anomalies in small (<20 ng Nd and Sm) sample sizes via thermal ionization mass spectrometer using 1013 Ω amplifiers. Ryugu samples exhibit resolvable negative μ142Nd values consistent with carbonaceous chondrite values, suggesting that Ryugu is related to the parent bodies of carbonaceous chondrites. Ryugu's negative μ149Sm values are the result of exposure to galactic cosmic rays, as demonstrated by the correlation between 150Sm/152Sm and 149Sm/152Sm ratios that fall along the expected neutron capture correlation line. The neutron fluence calculated in the "A" samples (2.75 ± 1.94 × 1015 n cm−2) is slightly higher compared to the "C" samples (0.95 ± 2.04 × 1015 n cm−2), though overlapping within measurement uncertainty. The Sm results for Ryugu, at this level of precision, thus are consistent with a well‐mixed surface layer at least to the depths from which the "A" and "C" samples derive. [ABSTRACT FROM AUTHOR]

Neutron differential phase-contrast imaging (DPCI) plays a pivotal role in analyzing magnetic domain structures and field gradients in materials, necessitating high-quality neutron absorption gratings for enhanced fringe contrast. Traditional fabrication techniques, typically filling gadolinium (Gd) or Gd-containing materials into the corresponding grating structures, face challenges in achieving optimal Gd filling ratios and thickness, limiting the neutron DPCI system's performance. This paper introduces an approach utilizing ultrasound-assisted filling method to introduce Gd particles into grating trenches with dense deposition, achieving an absorption grating period of 42 μ m. This method achieves an equivalent Gd thickness of 80.3 μ m, corresponding to the filling ratio of 53.53%, as confirmed by scanning electron microscopy and x-ray micro-imaging. The utilization of an ultrasound not only improves the Gd filling ratio, but also suggests potential scalability for large-area grating production, marking a significant advancement in neutron DPCI technology by providing high-quality components. [ABSTRACT FROM AUTHOR]

Boron isotopic ratio measurement is very important in the nuclear industry because it is used as neutron poison (in the form of boric acid or a B4C pellet) and control rod material (B4C pellet) in nuclear power plants. Since 10B has a higher neutron absorption cross-section, enriched 10B is used in the nuclear industry and the extent of enrichment varies from 50–90 %. Therefore, it is essential to determine the 10B/11B ratio in boric acid and B4C. The prime purpose of the present study is to utilize LA-ICPMS for evaluating 10B/11B ratio both in solution (boric acid) and solid (B4C pellet) without any pre-treatment so that the difficulty in dissolution or powdering process of B4C (one of the hardest materials) can be avoided and the B4C pellet can be reused. The results obtained from LA-ICPMS for the B4C pellet are discussed and compared with the solution ICPMS, TIMS, and LIMS. The solutions of boric acid (natural abundance) and dissolved B4C (natural & ∼67 % enriched isotopic composition) were analyzed by LA-ICPMS and validated by liquid sampling ICPMS data. [ABSTRACT FROM AUTHOR]

Gd 2 O 3 is often used as an absorber in nuclear fuel shielding because of its excellent neutron absorption capacity. However, Gd element releases prompt gamma rays when absorbing neutrons, which threatens the safety of personnel and equipment. In this paper, a new absorber, Gd 2 O 3 @W core-shell powder, is proposed, which can simultaneously absorb thermal neutrons and prompt gamma rays. Firstly, MCNP5 software was used to explore the influence of tungsten layer thickness on γ-ray attenuation ratio, and the thickness of tungsten layer required to shield prompt γ-ray was obtained. Then, in order to explore an effective tungsten plating method, Gd 2 O 3 @W core-shell powders were prepared by three methods: powder coverage sintering, sol-gel method and immersion method. The Gd 2 O 3 @W core-shell powders prepared by the above three methods were observed and analyzed by SEM and EDS. The results show that the core-shell powder prepared by immersion method is more uniform and dense. Finally, the composition and shell thickness of the Gd 2 O 3 @W core-shell powder prepared by immersion method was further studied. The results show that the W layer thickness is about 200–600 nm, and there is a diffusion zone between the shell and the core, resulting in new phases Gd 2 W 2 O 9 and Gd 2 WO 6. The prepared Gd 2 O 3 @W core-shell powder in this paper.can be used as a co-absorber of neutron and gamma rays for shielding composites. [ABSTRACT FROM AUTHOR]

The temperature measurement of material inside of an object is one of the key technologies for control of dynamical processes. For this purpose, various techniques such as laser-based thermography and phase-contrast imaging thermography have been studied. However, it is, in principle, impossible to measure the temperature of an element inside of an object using these techniques. One of the possible solutions is measurements of Doppler brooding effect in neutron resonance absorption (NRA). Here we present a method to measure the temperature of an element or an isotope inside of an object using NRA with a single neutron pulse of approximately 100 ns width provided from a high-power laser. We demonstrate temperature measurements of a tantalum (Ta) metallic foil heated from the room temperature up to 617 K. Although the neutron energy resolution is fluctuated from shot to shot, we obtain the temperature dependence of resonance Doppler broadening using a reference of a silver (Ag) foil kept to the room temperature. A free gas model well reproduces the results. This method enables element(isotope)-sensitive thermometry to detect the instantaneous temperature rise in dynamical processes. Non-contact thermometry is one of the key technologies for modern science and industry. Here, authors demonstrated measurement of temperature of an element using neutron resonance spectroscopy with Doppler broadening with single intense short neutron pulse provided from high peak power. [ABSTRACT FROM AUTHOR]

Boron neutron capture therapy (BNCT) as a binary targeted particle radiotherapy strategy has shown potent anti‐cancer potential. However, biological barriers and restricted blood supply pose challenges in achieving adequate boron concentration within deep‐seated tumor lesions. BNCT with other anti‐cancer therapies, such as X‐ray radiotherapy and photothermal therapy, is devised to address the limitations of BNCT efficiency. However, the potential risk of organ‐accumulating toxicity and treatment complexity of dual exogenous activation hinders its development. To address this problem, newly redox‐responsive boron nano‐chains (RBNC) are reported that combine BNCT and endogenous chemodynamic therapy (CDT)‐enhanced ferroptosis. RBNC specifically activates nanoparticle size conversion (large‐to‐small) in response to GSH/H2O2 in the tumor microenvironment, releasing boron delivery agents boron quantum dots (BQD) and Fe3+. RBNC exhibits negligible systemic toxicity while demonstrating high boron accumulation at tumor. Meanwhile, the introduction of Fe3+ not only produces ·OH through reaction with H2O2, but also depletes GSH and reduces GPX4 activity in tumors, resulting in amplified intracellular oxidative stress and chemodynamically enhanced ferroptosis. Thus, the work provides a strategy to solve the problem of insufficient boron concentration and poor targeting of boron delivery agents and fill the gaps of BNCT combined with CDT and ferroptosis. [ABSTRACT FROM AUTHOR]

The asteroid impacts can be devastating for the life on the Earth. Thus, mitigation of this unwanted event is of crucial importance, and nuclear devices are state-of-the-art choice. The presented paper focuses on nuclear data validation of silicon and oxygen. Nuclear data validation is an essential task because nuclear data are the deciding factor for energy deposition profiles, which serve as input for subsequent hydrodynamic simulation, thus directly affecting the description of asteroid deflection. The silicon and oxygen in the form of silicate materials are abundant in asteroids. The set of neutron and gamma transport experiments using a primary neutron standard 252Cf neutron source was performed. The fast neutron spectrum in the energy range of 2–10 MeV was measured using a stilbene detector. The best agreement for fast neutron leakage spectra was reached using INDEN evaluation for 28Si and ENDF/B-VIII.0 16O evaluation. Activation foils sensitive in different energy ranges were utilized. The results depend on the examined reaction and distance from the source. Finally, the prompt gamma rays from capture and inelastic scattering were measured by an HPGe detector. With the exception of 28Si(n,n′) 1779 keV peak, other prompt gamma production peaks show significant discrepancies. The calculations for comparisons of different transport libraries were performed using Monte Carlo MCNP6.2 code. The results show the necessity of further improvement of evaluations for oxygen and silicon. • Energy deposition profile highly depends on used transport library. • Effect of different transport libraries on calculations. • Measurement of leakage neutron spectra from sand cylinder • Measurement of reaction rates of activated materials. • Measurement of prompt gammas. [ABSTRACT FROM AUTHOR]

Temporal separation of red (R) and blue (B) (alternating R/B) photons has been reported to increase leaf area, photon capture, and yield of lettuce compared with delivering both colors together (concurrent R+B). We grew three diverse lettuce cultivars (Grand Rapids, Rex, and Red Sails) under concurrent R+B photons (9/1 ratio) and alternating R/B photons (9/1 ratio) under an equal daily light integral (DLI) of either 8.6 or 23 mol.m-2.d-1. Contrary to five previous studies, we found no increase in either leaf area or fresh mass and dry mass in any of the alternating R/B photon treatments compared with concurrent R+B photons. In fact, at a DLI at 8.6 mol.m-2.d-1, alternating R/B photons decreased the dry mass of 'Grand Rapids' and 'Rex' lettuce by 38% and 17%, respectively. Two previous studies reported that photosynthetic rates increased with alternating R/B photons; however, we found that the net assimilation rate was generally decreased by alternating R/B photons. An analysis of images obtained from automated digital photography revealed that the relative expansion rate of leaves was 61% higher during intervals of pure B rather than intervals of pure R photons at the same photosynthetic photon flux density; however, this did not result in a higher leaf area compared with concurrent R+B photons. Overall, our studies do not indicate that alternating R/B photons increase lettuce leaf area or yield compared with concurrent R+B photons. [ABSTRACT FROM AUTHOR]

Computer experiments are performed on total cross sections for capture of both electrons from helium targets at 100-10000 keV. Employed are four quantum-mechanical perturbative four-body distorted wave methods (one of the first and three of the second order). The goal is to determine the cross section sensitivity to the perturbation strengths in distorted waves from the second-order methods. The perturbation strength is parametrized by the Sommerfeld factor (the quotient of the nuclear charge and the relative velocity of the colliding particles). At each fixed impact energy, the sought sensitivity is monitored by gradually modifying the nuclear charges in the Sommerfeld factors. These factors reside in the Coulomb distortions of the unperturbed channels states. The focus is on the electronic distortions through the eikonal Coulomb logarithmic phases and the full Coulomb waves. The logarithmic phases are the constituents of the compound phases for the net charges of the two heavy scattering aggregates in relative motions. A striking perturbation strength sensitivity of the obtained total cross sections is recorded. [ABSTRACT FROM AUTHOR]

Purpose: Neutron capture therapy (NCT) by 10B and 157Gd agents is a unique irradiation‐based method which can be used to treat brain tumors. Current study aims to quantitatively evaluate the relative biological effectiveness (RBE) and dose distributions during the combined BNCT and GdNCT modalities through a hybrid Monte Carlo (MC) simulation approach. Methods: Snyder head phantom as well as a cubic hypothetical tumor was at first modeled by Geant4 MC Code. Then, the energy spectra and dose distribution relevant to the released secondary particles during the combined Gd/BNCT were scored for different concentrations of 157Gd and 10B inside tumor volume. Finally, the scored energy spectra were imported to the MCDS code to estimate both RBESSB and RBEDSB values for different 157Gd concentrations. Results: The results showed that combined Gd/BNCT increases the fluence‐averaged RBESSB values by about 1.7 times when 157Gd concentration increments from 0 to 2000 µg/g for both considered cell oxygen levels (pO2 = 10% and 100%). Besides, a reduction of about 26% was found for fluence‐averaged RBEDSB values with an increment of 157Gd concentration in tumor volume. Conclusion: From the results, it can be concluded that combined Gd/BNCT technique can improve tumor coverage with higher dose levels but in the expense of RBEDSB reduction which can affect the clinical efficacy of the NCT technique. [ABSTRACT FROM AUTHOR]

B 4 C/Al composites are commonly used as neutron absorption materials. The introduction of amorphous Al 2 O 3 through surface oxidation of Al powder can significantly enhance the mechanical properties of the composites; however, the thermal stability of the composite is compromised due to the inherent instability of amorphous Al 2 O 3. In this study, (B 4 C + Al 2 O 3)/Al composites were sintered in an air atmosphere with high pressure for the first time, generating stable γ-Al 2 O 3. It was found that in comparison with the conventional vacuum sintering process, (B 4 C + Al 2 O 3)/Al sintered in an air atmosphere exhibited increases in ultimate tensile strength of 42 % at room temperature and 90 % at 350 °C. Furthermore, due to the reaction between Al and oxygen, the composite exhibited exceptional thermal stability when subjected to annealing at 620 °C, demonstrating an ultimate tensile strength of 144 MPa at 350 °C, surpassing values reported in other studies. [ABSTRACT FROM AUTHOR]

Tumor-to-normal ratio (T/N) measurement of 18F-FBPA is crucial for patient eligibility to receive boron neutron capture therapy. This study aims to compare the difference in standard uptake value ratios on brain tumors and normal brains using PET/MR ZTE and atlas-based attenuation correction with the current standard PET/CT attenuation correction. Regarding the normal brain uptake, the difference was not significant between PET/CT and PET/MR attenuation correction methods. The T/N ratio of PET/CT-AC, PET/MR ZTE-AC and PET/MR AB-AC were 2.34 ± 0.95, 2.29 ± 0.88, and 2.19 ± 0.80, respectively. The T/N ratio comparison showed no significance using PET/CT-AC and PET/MR ZTE-AC. As for the PET/MRI AB-AC, significantly lower T/N ratio was observed (− 5.18 ± 9.52%; p < 0.05). The T/N difference between ZTE-AC and AB-AC was also significant (4.71 ± 5.80%; p < 0.01). Our findings suggested PET/MRI imaging using ZTE-AC provided superior quantification on 18F-FBPA-PET compared to atlas-based AC. Using ZTE-AC on 18F-FBPA-PET /MRI might be crucial for BNCT pre-treatment planning. [ABSTRACT FROM AUTHOR]

The regolith evolution of airless bodies, like the Moon, is primarily controlled by impact cratering. Since the Apollo Era, measurements of cosmic ray exposure (CRE)-induced Sm and Gd isotopes in lunar drill cores have provided insights into the secondary neutron spectra in the lunar regolith. Since the production and transport of secondary neutrons vary with the regolith's chemical composition and depth, the neutron fluence profile can be employed to track the evolution of lunar and asteroidal regolith. We developed a stochastic model that incorporates state-of-the-art cosmogenic production rate calculations for Sm and Gd isotopes in an effort to understand regolith evolution in the presence of meteoroid bombardments. By comparing the simulated depth profiles to those observed in the lunar drill cores from the Apollo 15, 16, and 17 missions, we find that the deviations from a static profile are due to continuous surface meteoroid bombardments. These bombardments result in the formation of nuclear-reworked zones near the lunar surface. Based on the surface neutron fluence of lunar rocks and regolith, our modeling shows that the regolith surface is reset by large impact-induced excavation and deposition of blanket ejecta every few hundred million years. [ABSTRACT FROM AUTHOR]

Neutron star mergers are astrophysical "gold mines," synthesizing over half of the elements heavier than iron through rapid neutron capture nucleosynthesis. The observation of the binary neutron star merger GW170817, detected both in gravitational waves and electromagnetic radiation, marked a breakthrough. One electromagnetic component of this event, the gamma ray burst GRB 170817A, has an unresolved aspect: the characteristics of its prompt gamma-ray emission spectrum. In this work, we investigate that gamma-ray spectra in such GRBs may be influenced by de-excitations from isomeric transitions. Our study begins with a review of current knowledge on GRB structure and of r-process nucleosynthesis in neutron star collisions, focusing on the role of nuclear isomers in these settings. We then test our hypothesis by developing criteria to select representative isomers, based on known solar element abundances, for modeling GRB spectral characteristics. We integrate these criteria into an interactive web page, facilitating the construction and analysis of relevant gamma-ray spectra from isomeric transitions. Our analysis reveals that three isomers -- 90Zr, 207Pb, and 89Y -- stand out for their potential to impact the prompt GRB spectrum due to their specific properties. This information allows us to incorporate nuclear isomer data into astrophysical simulations and calculate isomeric abundances generated by astrophysical r-processes in neutron star mergers and their imprint on the detected signal. [ABSTRACT FROM AUTHOR]

With the widespread use of nuclear energy, the storage of surplus spent fuel has emerged as a critical issue that needs to be solved, especially for the efficient absorption of neutron radiation and secondary γ-rays generated by spent fuel produced when 10B absorbs neutrons. In this work, B4C/Al and W/B4C/Al coating were prepared on 316 L stainless steel by cold spraying. The microstructure and tensile properties of the coatings were investigated. The performance of the thermal neutron and secondary γ-rays absorption of the two coatings were simulated using the Monte Carlo approach. The results indicated that, compared to the B4C/Al coating, the W/B4C/Al coating exhibited better mechanical properties due to the tamping effect of the W particles. In addition, the secondary γ-rays absorption property was improved due to the addition of W. [ABSTRACT FROM AUTHOR]

Background: Monte Carlo simulation code is commonly used for the dose calculation of boron neutron capture therapy. In the past, dose calculation was performed assuming a homogeneous mass density and elemental composition inside the tissue, regardless of the patient's age or sex. Studies have shown that the mass density varies with patient to patient, particularly for those that have undergone surgery or radiotherapy. A method to convert computed tomography numbers into mass density and elemental weights of tissues has been developed and applied in the dose calculation process using Monte Carlo codes. A recent study has shown the variation in the computed tomography number between different scanners for low‐ and high‐density materials. Purpose: The aim of this study is to investigate the effect of the elemental composition inside each calculation voxel on the dose calculation and the application of the stoichiometric CT number calibration method for boron neutron capture therapy planning. Methods: Monte Carlo simulation package Particle and Heavy Ion Transport code System was used for the dose calculation. Firstly, a homogeneous cubic phantom with the material set to ICRU soft tissue (four component), muscle, fat, and brain was modelled and the NeuCure BNCT system accelerator‐based neutron source was used. The central axis depth dose distribution was simulated and compared between the four materials. Secondly, a treatment plan of the brain and the head and neck region was simulated using a dummy patient dataset. Three models were generated; (1) a model where only the fundamental materials were considered (simple model), a model where each voxel was assigned a mass density and elemental weight using (2) the Nakao20 model, and (3) the Schneider00 model. The irradiation conditions were kept the same between the different models (irradiation time and irradiation field size) and the near maximum (D1%) and mean dose to the organs at risk were calculated and compared. Results: A maximum percentage difference of approximately 5% was observed between the different materials for the homogeneous phantom. With the dummy patient plan, a large dose difference in the bone (greater than 12%) and region near the low‐density material (mucosal membrane, 7%–11%) was found between the different models. Conclusions: A stoichiometric CT number calibration method using the newly developed Nakao20 model was applied to BNCT dose calculation. The results indicate the importance of calibrating the CT number to elemental composition for each individual CT scanner for the purpose of BNCT dose calculation along with the consideration of heterogeneity of the material composition inside the defined region of interest. [ABSTRACT FROM AUTHOR]

Cancer is one of the leading causes of global mortality, and its incidence is increasing annually. Neutron capture therapy (NCT) is a unique anticancer modality capable of selectively eliminating tumor cells within normal tissues. The development of accelerator-based, clinically mountable neutron sources has stimulated a worldwide search for new, more effective compounds for NCT. We synthesized magnetic iron oxide nanoparticles (NPs) that concurrently incorporate boron and gadolinium, potentially enhancing the effectiveness of NCT. These magnetic nanoparticles underwent sequential modifications through silane polycondensation and allylamine graft polymerization, enabling the creation of functional amino groups on their surface. Characterization was performed using Fourier-transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), energy dispersive X-ray (EDX), dynamic light scattering (DLS), thermal gravimetric analysis (TGA), and transmission electron microscopy (TEM). ICP-AES measurements indicated that boron (B) content in the NPs reached 3.56 ppm/mg, while gadolinium (Gd) averaged 0.26 ppm/mg. Gadolinium desorption was observed within 4 h, with a peak rate of 61.74%. The biocompatibility of the NPs was confirmed through their relatively low cytotoxicity and sufficient cellular tolerability. Using NPs at non-toxic concentrations, we obtained B accumulation of up to 5.724 × 1010 atoms per cell, sufficient for successful NCT. Although limited by its content in the NP composition, the Gd amount may also contribute to NCT along with its diagnostic properties. Further development of the NPs is ongoing, focusing on increasing the boron and gadolinium content and creating active tumor targeting. [ABSTRACT FROM AUTHOR]

In reality, after subtracting the beam background from the prompt γ -ray spectrum induced by the irradiated sample with the same time measurement, it still exists the remaining γ -ray background induced by the nuclei capturing the thermal neutrons scattered by the sample. This makes it difficult to validate the accuracy of the PGNAA detector response between the simulation and the experiment in the wide energy range. In this study, a simple method to construct the remaining γ -ray background in the simulation prompt γ -ray spectrum of 35 Cl(n, γ ) 36 Cl reaction is proposed. Then the simulation prompt γ -ray spectrum with the remaining γ -ray background is compared to the experimental spectrum to validate the simulation PGNAA detector response in the energy range from 0.1 MeV to about 9 MeV. [ABSTRACT FROM AUTHOR]

Rare earth compounds (RE 2 O 3), typically Eu 2 O 3 and Gd 2 O 3 , are considered as absorbing materials due to their long chain neutron absorbing ability and high efficiency of neutron absorption. In this paper, a specifically designed x Eu 2 O 3 -(1-x)Gd 2 Zr 2 O 7 (x = 0.6, 0.7, 0.8, 0.85) composite ceramics with excellent thermal properties were synthesized through direct thermal decomposition reactions followed a high-temperature sintering method under vacuum conditions. X-ray diffraction (XRD) and Raman spectroscopy analysis indicated that the obtained ceramics consisted of monoclinic Eu 2 O 3 and fluorite Gd 2 Zr 2 O 7 phases. The hardness of x Eu 2 O 3 -(1-x)Gd 2 Zr 2 O 7 ceramics (x = 0.8, 0.85) have no significantly changes in the test temperature range (25–350 °C). The thermal expansion coefficients (TECs) (7.3–10 ×10-6 K-1) are lower than Dy 2 TiO 5 (9.3–10.4 ×10-6 K-1), and the thermal expansion rate changes linearly with the increase of temperature, which indicates that the x Eu 2 O 3 -(1-x)Gd 2 Zr 2 O 7 ceramics exhibit excellent high temperature phase stability. Furthermore, the range of thermal conductivities is from 0.96 W·m-1·K-1 to 2.02 W·m-1·K-1 (25–800 °C), which is higher than Dy 2 TiO 5 (0.27–0.55 W/m·K, 220–650 °C). Compared with the state-of-art Dy 2 TiO 5 ceramics, x Eu 2 O 3 -(1-x)Gd 2 Zr 2 O 7 have superior thermal properties and are therefore expected to be the next generational of neutron absorbent materials used in ash rod. [ABSTRACT FROM AUTHOR]

In this research, we used a self-developed compact D-D neutron generator and designed a neutron radiation biological device. The research results showed that lead was the material with the best neutron permeability; thus, hard lead was selected as the structural material for this device. Our research disclosed a phenomenon that differed from conventional wisdom, namely, the dose contribution of the neutrons reflected from the hard lead material at the top of the device was about twice that of the polyethylene material. Therefore, hard lead was also selected for the material of the top reflector in this device. The study also showed that the device had good dose uniformity, and the standard neutron absorption dose in each irradiation zone could be obtained according to the simulation results. This device may further promote the development of future research work such as neutron radiation biological effects and mutation breeding. [ABSTRACT FROM AUTHOR]

In this research, we developed boron-rich nanoparticles that can be used for boron neutron capture therapy as potential carriers for boron delivery to cancerous tissues. Functionalized carbonated boron nitride nanostructures (CBNs) were successfully synthesized in self-propagating combustion waves in mixtures of high-nitrogen explosives and boron compounds. The products' composition, morphology, and structural features were investigated using Fourier transform infrared spectroscopy, powder X-ray diffraction, low-temperature nitrogen sorption analysis, thermogravimetric analysis, high-resolution scanning electron microscopy, and high-resolution transmission electron microscopy. The extreme conditions prevailing in combustion waves favor the formation of nanosized CBN hollow grains with highly disordered structures that are properly functionalized on the surface and inside the particles. Therefore, they are characterized by high porosity and good dispersibility in water, which are necessary for medical applications. During biological tests, a concentration-dependent effect of the obtained boron nitride preparations on the viability of normal and neoplastic cells was demonstrated. Moreover, the assessment of the degree of binding of fluorescently labeled nanoparticles to selected cells confirmed the relationships between the cell types and the concentration of the preparation at different incubation time points. [ABSTRACT FROM AUTHOR]

Evaluating severe accidents in Generation IV sodium-cooled fast reactors (SFRs) is challenging due to the eutectic reaction between boron carbide (B 4 C) and stainless steel (SS), which results in boron migration and enhanced neutron absorption. A novel quantitative visualization method using radiative heating to observe eutectic behavior and resulting melt structure during boron migration. Experiments, replicating real-scale B 4 C-SS control rods, were conducted in an integrated test facility under core disruptive accidents (CDAs) conditions, introducing a new approach. This study explores the long duration melting (candling phenomenon) of boron within stainless steel, shedding light on relocation behavior not previously studied. We identified two distinct failure mechanisms: the separation of SS from the B 4 C pellet, resulting in the formation of a later melting drop, and the fracture of the B 4 C pellet into multiple pieces, possibly due to thermal stress. The visualization technique and thermal interfacial resistance analysis precisely captured the eutectic temperature, aligning well with prior research. Our study yield insights into eutectic melt relocation behavior by systematically characterizing relocated solidified eutectic melt with a cooling rate of 50 °C/s in stagnant argon environment via scanning electron microscopy-energy dispersive X-ray spectroscopy (SEM-EDS), X-ray diffraction (XRD), and microhardness testing. Our study shows that due to high chromium content, (Cr,Fe) 2 B phases are observed in XRD analysis instead of just Fe 2 B phase. Other phases present in our solidified eutectic melt include γ-Fe (fcc), (Cr,Fe) 23 (B,C) 6 (cubic), and (Cr,Fe) 5 B 3. The atomic composition within these zones was ascertained through SEM-EDS analysis. Our study shows varying hardness values in distinct phases, reflecting differing boron concentrations within micrograph zones. Chromium promotes (Cr,Fe) 2 B and (Cr,Fe) 5 B 3 boride formation, transforming the structure from tetragonal to orthorhombic with increased chromium content, thereby increasing hardness. This validates B 4 C-SS eutectic mixture relocation and diverse boride phase formation under extreme reactor conditions. [ABSTRACT FROM AUTHOR]

High-entropy materials are one of the most studied topics in recent years due to the extraordinary properties they exhibit. High entropy oxide (HEO) is a group of materials that have been studied for different applications. However, the effects of HEOs on the radiation properties of glasses are not well known. In this study, the structural, radiation and neutron shielding properties of SiO 2 glass systems doped erbium oxide reinforced with refractory high entropy oxide (RHEO) with the formula TiMoNbTaWZrO 11 were investigated. RHEAs used in the study were produced and characterized in our laboratory. Then, they were added to the glass samples at different rates together with Erbium oxide. As a result of SEM-EDS and XRD analyses, it was determined that the additives were distributed very homogeneously on the glass. The composition of glass systems is [95SiO 2 +(5-x)Er 2 O 3 +x TiMoNbTaWZrO 11 ], where (x = 0, 0.5, 1 and 2 %, mol). The linear and mass attenuation coefficients (LAC and MAC), mean free path (MFP), half-value layer (HVL) and effective atomic numbers (Z eff) and effective electron density (N el) of the glass structures were experimentally measured at the energy region of 53.16–661.62 keV. Also, the equivalent dose rates due to fast neutrons absorption were measured by using an 241Am–Be fast neutron source. Exposure buildup factor (EBF) and fast neutron removal cross section (ΣR) were theoretically determined. The proton and alpha shielding parameters of glasses were calculated. It is observed that glasses containing higher amounts of refractory high entropy oxide, within the SiO 2 –Er 2 O 3 composition, demonstrated enhanced capabilities for shielding against radiation and neutrons. [ABSTRACT FROM AUTHOR]

The 243 Am fission cross section was measured for incident neutron energies from 0.3 MeV to 500 MeV on the time-of-flight spectrometer of the neutron complex GNEIS at the NRC "Kurchatov Institute" – PNPI. Fission fragments were registered using position-sensitive low-pressure multiwire counters, which made it possible to simultaneously measure the angular distributions of fission fragments. As a result of processing these distributions, the energy dependence of the angular anisotropy of fission fragments of 243 Am in a wide range of neutron energies was determined for the first time. The cross section of 243 Am(n, f) was measured relative to the 235 U(n, f) cross section. The obtained data are compared with the results of other experimental works. Theoretical estimates for the fission cross section and anisotropy of angular distribution of fission fragments for the 243 Am(n, f) reaction are presented and discussed. [ABSTRACT FROM AUTHOR]

The compound nucleus model is employed to calculate neutron capture on 76 Ge and the consecutive γ decay. Total, inelastic and capture cross sections are compared to experiments in order to restrict model parameters. The respective γ cascades are analyzed for possible background suppression schemes in future 0 ν β β decay searches with germanium detectors. Neutron energies in the range from 0.2 keV to 5 MeV are investigated. The spin dependence of the γ cascades is proposed to be employed for determining the spin of thermal resonances. [ABSTRACT FROM AUTHOR]

The neutron capture rates and Maxwellian-averaged cross-sections (MACS) for 90Zr(n,γ)91Zr and 92Zr(n,γ)93Zr processes have been computed within the framework of Talys v1.96. The effects of phenomenological nuclear level density (NLD) parameters and the gamma strength functions (GSFs) on Maxwellian-averaged cross-sections and neutron capture rates are examined both quantitatively and qualitatively. The present model-based computed data for MACS and reaction rates gives a good comparison with the existing literature. The fine-tuning of the statistical model's nuclear properties (level density and gamma-ray strength) to reproduce experimental data will allow the detailed investigation of the s-process network. [ABSTRACT FROM AUTHOR]

Boron neutron capture therapy is a perspective selective technology for the destruction of cancer cells, while the use of lithium instead of boron may represent a new and promising vector for the development of neutron capture therapy (NCT). The aim of the study was a comparative assessment of the cytotoxicity of various lithium salts, as well as an analysis of the accumulation of lithium in tumor cells in vitro to determine the possibility of using lithium in NCT. The cytotoxicity of lithium salts was determined using MTT‐test and colony forming assay on human fibroblasts BJ‐5ta, human skin melanoma SK‐Mel‐28, and mouse skin melanoma B16 cell lines. An assessment of lithium concentration in cells was performed using inductively coupled plasma atomic emission spectrometry. Our results showed that three different lithium salts at a concentration of 40 μg/ml are not toxic for both tumor and normal cells. The highest uptake values were obtained on murine melanoma B16 cells when exposed to lithium carbonate (0.8 μg/106 cells); however, human melanoma SK‐Mel‐28 cells effectively accumulated both lithium carbonate and lithium citrate (about 0.46 μg/106 cells for two salts). Thus, our results demonstrate a range of non‐toxic doses of lithium salts and a high uptake of lithium by tumor cells, which indicates the possibility to use the lithium in NCT. The use of lithium instead of boron may represent a new and promising vector for the development of neutron capture therapy (NCT). The data obtained in this study demonstrate a range of non‐toxic doses of lithium carbonate, lithium citrate, and lithium chloride, as well as a high uptake of lithium by melanoma cells, that indicates the possibility to use the lithium in NCT. [ABSTRACT FROM AUTHOR]

Advanced instruments and methods need to be developed now to create a technical basis to support the negotiation of future nuclear arms control treaties. One new capability that is anticipated is the ability to confirm either the declared presence or declared absence of high explosive (HE) material in the presence of special nuclear material (SNM). Towards this goal, Passive HE Neutron Inspection (PHENIX) has been developed and demonstrated as a method for confirming the presence or absence of HE in the presence of plutonium. The method exploits the inherent presence of neutrons associated with the decay of plutonium as an internal probe source for performing prompt gamma-ray neutron activation analysis (PGNAA), searching for the presence of HE as revealed by the emission of characteristic gamma rays following neutron absorption in hydrogen and nitrogen which are building blocks of present-day, military-grade HE. Tests using stoichiometrically-correct hemishells of mock HE with plutonium show that a system can be expected to positively confirm the presence or absence of these signatures, supporting determination of HE presence or absence with Pu, in a few hours. To protect other potentially sensitive gamma-ray signatures from a treaty accountable item, an analog information barrier has been conceptualized and tested which physically prevents the collection of gamma-ray spectral data outside of user selected energy windows strategically chosen to view only narrow spectral regions corresponding to the hydrogen (2223.2 keV) and nitrogen (9807.2 keV, 10,318.2 keV, and 10,829.2 keV) PGNAA signatures. [ABSTRACT FROM AUTHOR]

Background: The use of cells as carriers for the delivery of nanoparticles is a promising approach in anticancer therapy, mainly due to their natural properties, such as biocompatibility and non-immunogenicity. Cellular carriers prevent the rapid degradation of nanoparticles, improve their distribution, reduce cytotoxicity and ensure selective delivery to the tumor microenvironment. Therefore, we propose the use of phagocytic cells as boron carbide nanoparticle carriers for boron delivery to the tumor microenvironment in boron neutron capture therapy. Results: Macrophages originating from cell lines and bone marrow showed a greater ability to interact with boron carbide (B4C) than dendritic cells, especially the preparation containing larger nanoparticles (B4C 2). Consequently, B4C 2 caused greater toxicity and induced the secretion of pro-inflammatory cytokines by these cells. However, migration assays demonstrated that macrophages loaded with B4C 1 migrated more efficiently than with B4C 2. Therefore, smaller nanoparticles (B4C 1) with lower toxicity but similar ability to activate macrophages proved to be more attractive. Conclusions: Macrophages could be promising cellular carriers for boron carbide nanoparticle delivery, especially B4C 1 to the tumor microenvironment and thus prospective use in boron neutron capture therapy. [ABSTRACT FROM AUTHOR]

Boron neutron capture therapy (BNCT) is a type of targeted particle radiation therapy with potential applications at the cellular level. Spinal cord gliomas (SCGs) present a substantial challenge owing to their poor prognosis and the lack of effective postoperative treatments. This study evaluated the efficacy of BNCT in a rat SCGs model employing the Basso, Beattie, and Bresnahan (BBB) scale to assess postoperative locomotor activity. We confirmed the presence of adequate in vitro boron concentrations in F98 rat glioma and 9L rat gliosarcoma cells exposed to boronophenylalanine (BPA) and in vivo tumor boron concentration 2.5 h after intravenous BPA administration. In vivo neutron irradiation significantly enhanced survival in the BNCT group when compared with that in the untreated group, with a minimal BBB scale reduction in all sham-operated groups. These findings highlight the potential of BNCT as a promising treatment option for SCGs. [ABSTRACT FROM AUTHOR]

The neutron total and capture cross sections of 181Ta were measured at the Accurate Neutron-Nucleus Research Measurement Instrument of the Materials and Life Science Experimental Facility in the Japan Proton Accelerator Research Complex to improve the accuracy of the current resonance parameters. The total cross section was determined from the transmission measurement in the energy range from 0.2 to 150 eV. The capture cross section was derived from the capture yield using the pulse height weighting technique in the energy range from thermal to 150 eV. The thermal neutron capture cross section was measured as $$21.3 \pm 0.3(stat) \pm 0.6(sys)$$ 21.3 ± 0.3 (stat) ± 0.6 (sys) b. The obtained transmission and capture cross section were simultaneously fitted using the resonance analysis code REFIT, and the resonance parameters for resonances below 150 eV were evaluated. The present resonance parameters were compared to reported measurements. [ABSTRACT FROM AUTHOR]

A diagnostic system has been developed on the gas dynamic trap (GDT) for detecting deuterium fusion products as well as X rays and γ rays produced by interactions of superheated electrons with structural elements of GDT and by capture of neutrons by nuclei of surrounding materials. The diagnostic system consists of the following three subsystems. The first subsystem is used to measure the longitudinal intensity profile of the dd-fusion reaction. It is based on diode detectors of 3.02-MeV protons and preamplifiers capable of operating with large-area diodes mounted in specially developed detector modules. The detectors are located inside the vacuum chamber of the GDT; they operate in the counting mode, which allows absolute measurements of the reaction-product flux with a time resolution of ~100 μs. Such detectors were created taking into account the operating experience of a proton detector based on an experimental diode in the GDT experiment. The second subsystem is composed of detectors developed earlier on the basis of SPM-5 plastic scintillator and a photomultiplier tube (PMT). These detectors are operated in the current mode and are intended to measure the neutron-generation intensity with a time resolution as high as 25 μs. These detectors are used jointly with the proton detectors in experiments with the additional heating to determine the contribution of γ rays and hard X rays. The third subsystem is a new neutron and γ-ray spectrometer based on a stilbene scintillator and a PMT, which was used for the first time in the experiment with deuterium plasma at the GDT facility. The detector is capable of separating particles of different types, in particular, under the operating conditions of the facility when superheated electrons are generated. [ABSTRACT FROM AUTHOR]

When ultracold neutrons interact with moving surfaces, their energy can change (so-called turbine effect). In this case, both an increase and a decrease in the neutron energy are possible. In previous experiments with the capture of ultracold neutrons in a gravitational trap by rotating it, it was made to have the shape of a body of revolution, which was done specifically to avoid the turbine effect. In this paper, the authors consider an experiment with a rotating gravitational trap that does not have the shape of a body of revolution. The Monte Carlo method was used to simulate the turbine effect at different stages of the experiment. The transformation of the neutron spectrum over time is calculated as a function of the trap rotation speed. A possible systematic error in the measurement of the neutron lifetime due to the influence of the turbine effect is considered. Experimental parameters are obtained for which it is absent. [ABSTRACT FROM AUTHOR]

Exotic neutron-rich nuclei play an important role in r -process nucleosynthesis. We study the effect of including proper nuclear structure to calculate neutron capture and photodisintegration rates, especially for 19C and 20N, under the aegis of post-form distorted wave Born approximation (FRDWBA). Considering a network of neutron-rich C–N–O isotopes, we show the effect on abundance calculations in a neutrino-driven wind environment of a core-collapse supernova at two critical temperatures T 9 = 3.4 and 0.62. The results are compared for nuclear physics inputs sourced from the FRDWBA, statistical estimates, and standard databases. At temperatures T 9 = 3.4, where alpha capture, or at T 9 = 0.62, where the neutron capture dominates, one can distinguish the effect of accounting for the exotic nature of the nuclei involved. Furthermore, we assess the impact of varying neutron capture and photodisintegration rates involving halo or bubble structures on the abundances within the network. [ABSTRACT FROM AUTHOR]

Silica nanoparticles synthesized solely from organosilanes naturally possess a greater number of organic functionalities than silica nanoparticles surface-modified with organosilanes. We report the synthesis of organically modified silica (ORMOSIL) nanoparticles with a mesoporous and surface-rough morphology and with a high surface area, made solely from vinyltrimethoxy silane. We chemically modified these vinyl silica nanoparticles using bromination and hydroboration, and demonstrated the high accessibility and reactivity of the vinyl groups with an ~85% conversion of the functional groups for the bromination of both particle types, a ~60% conversion of the functional groups for the hydroboration of surface-rough particles and a 90% conversion of the functional groups for the hydroboration of mesoporous particles. We determined that the mesoporous vinyl silica nanoparticles, while having a surface area that lies between the non-porous and surface-rough vinyl silica nanoparticles, provide the greatest accessibility to the vinyl groups for boronation and allow for the incorporating of up to 3.1 × 106 B atoms per particle, making the resulting materials attractive for boron neutron capture therapy. [ABSTRACT FROM AUTHOR]

We present here the first full computation of the rovibrational quenching of a polyatomic molecule (water) by a rotating molecular projectile (H2). The computation is performed for quenching from the first bending mode of water at ν ≃ 1595 cm−1 with a rotation energy of up to ∼400 cm−1 in the bending mode. Molecular hydrogen is in its para and ortho modifications; it is rotating with a rotational quantum number of up to 4 and 3, respectively. All computations are performed on a very reliable and fully tested potential water–hydrogen energy surface of full dimensionality. Dynamics is performed in the full coupled channel formalism in the rigid bender approximation with a decoupling of the water rotation and vibration bases. Rate coefficients are converged for a kinetic temperature range 50–500 K. The crucial importance of the proper treatment of the projectile rotation is emphasized with orders of magnitude differences between the different channels for the H2 rotation. Sensitivity to the actual rovibrational initial state of water exists but in a weaker manner. Overall quenching rate coefficients are about 10−12 cm3 s−1, remaining one to three orders of magnitude lower than pure rotational quenching. They should be employed to model denser and warmer astrophysical media, such as high atmospheres or star and planet forming regions, which are to be explored by infrared space telescopes, such as JWST. [ABSTRACT FROM AUTHOR]

We present here the first full computation of the rovibrational quenching of a polyatomic molecule (water) by a rotating molecular projectile (H2). The computation is performed for quenching from the first bending mode of water at ν ≃ 1595 cm−1 with a rotation energy of up to ∼400 cm−1 in the bending mode. Molecular hydrogen is in its para and ortho modifications; it is rotating with a rotational quantum number of up to 4 and 3, respectively. All computations are performed on a very reliable and fully tested potential water–hydrogen energy surface of full dimensionality. Dynamics is performed in the full coupled channel formalism in the rigid bender approximation with a decoupling of the water rotation and vibration bases. Rate coefficients are converged for a kinetic temperature range 50–500 K. The crucial importance of the proper treatment of the projectile rotation is emphasized with orders of magnitude differences between the different channels for the H2 rotation. Sensitivity to the actual rovibrational initial state of water exists but in a weaker manner. Overall quenching rate coefficients are about 10−12 cm3 s−1, remaining one to three orders of magnitude lower than pure rotational quenching. They should be employed to model denser and warmer astrophysical media, such as high atmospheres or star and planet forming regions, which are to be explored by infrared space telescopes, such as JWST. [ABSTRACT FROM AUTHOR]