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To efficiently generate H − ions from positive atomic or molecular hydrogen beams injected onto a solid surface, it has been suggested to use a material with a low-work function as the target material. However, it is not clear under what conditions the most efficient H − production is realized for incident beam parameters or reflection angles. Therefore, we studied the interaction between low-energy atomic and molecular hydrogen beams (less than 1 keV/nucleon) with a low-work function electride 12CaO ⋅ 7 A l 2 O 3 (C12A7). The production ratio of H − to H + ions from the C12A7 electride was much higher than Mo targets with higher work functions, especially at smaller incident and smaller reflection angles. The H − to H + production ratio slightly increased as the incident energies were decreased, but there was no significant difference between the electride and Mo targets. These results indicate that smaller incident angles and lower beam energies of the incident hydrogen beam are favorable for the enhancement of the production ratio of H − to H + ions in C12A7. The higher production ratio appeared at the vertical beam energies less than on the order of 100 eV, where quantum mechanical processes may become important. [ABSTRACT FROM AUTHOR]

Small anionic nickel clusters with ethanol are investigated with a combination of mass-selective infrared photodissociation spectroscopy in a molecular beam and density functional theory simulations at the BLYP/6-311g(d,p) and TPSSh/def2-TZVPP level. In this context, the O–H stretching vibration of the ethanol is analyzed to obtain information about the structural motif, the geometry of the metal core, and the spin state of the clusters. For the [Ni2(EtOH)]− and [Ni3(EtOH)]− clusters, we assign quartet states of motifs with a hydrogen bond from the ethanol to the linear nickel core. The aggregation of a further ethanol molecule, yielding the [Ni3(EtOH)2]− cluster, results in the formation of a cooperative hydrogen bond network between the nickel core and the two ethanol molecules. [ABSTRACT FROM AUTHOR]

MnO(001) thin films were grown on commercial MgO(001) substrates at 520 °C by reactive molecular beam epitaxy (MBE) using Mn vapor and O2-seeded supersonic molecular beams (SMBs) both with and without radio frequency (RF) plasma excitation. For comparison, MnO(001) films were grown by reactive MBE using O2 from a leak valve. X-ray photoelectron spectroscopy confirmed the Mn2+ oxidation state and 10%–15% excess oxygen near the growth surface. Reflection high-energy electron diffraction and x-ray diffraction evidenced that the films were rock salt cubic MnO with very strong (001) orientation. High-angle annular dark field scanning transmission electron microscopy with energy-dispersive x-ray spectroscopy demonstrated abrupt MnO/MgO interfaces and indicated [(001)MnO||(001)MgO] epitaxial growth. Ex situ atomic force microscopy of films deposited without RF excitation revealed smooth growth surfaces. An SMB-grown MnO(001) film was converted to Mn3O4 with strong (110) orientation by post-growth exposure to an RF-discharge (RFD) SMB source providing O atoms; the surface of the resultant film contained elongated pits aligned with the MgO 110 directions. In contrast, using the RFD-SMB source for growth resulted in MnO(001) films with elongated growth pits and square pyramidal hillocks aligned along the MgO 110 and 100 directions, respectively. [ABSTRACT FROM AUTHOR]

In the interstellar medium, diols and other prebiotic molecules adsorb onto icy mantles surrounding dust grains. Water in the ice may affect the reactivity and photoionization of these diols. Ethylene glycol (EG), 1,2-propylene glycol, and 1,3-propylene glycol clusters with water clusters were used as a proxy to study these interactions. The diol–water clusters were generated in a continuous supersonic molecular beam, photoionized by synchrotron-based vacuum ultraviolet light from the Advanced Light Source, and subsequently detected by reflectron time-of-flight mass spectrometry. The appearance energies for the detected clusters were determined from the mass spectra, collected at increasing photon energy. Clusters of both diol fragments and unfragmented diols with water were detected. The lowest energy geometry optimized conformers for the observed EG–water clusters and EG fragment–water clusters have been visualized using density functional theory (DFT), providing insight into hydrogen bonding networks and how these affect fragmentation and appearance energy. As the number of water molecules clustered around EG fragments (m/z 31 and 32) increased, the appearance energy for the cluster decreased, indicating a stabilization by water. This trend was supported by DFT calculations. Fragment clusters from 1,2-propylene glycol exhibited a similar trend, but with a smaller energy decrease, and no trend was observed from 1,3-propylene glycol. We discuss and suggest that the reactivity and photoionization of diols in the presence of water depend on the size of the diol, the location of the hydroxyl group, and the number of waters clustered around the diol. [ABSTRACT FROM AUTHOR]

β-Ga2O3, an emerging wide bandgap semiconductor material, holds significant potential for various applications. However, challenges persist in improving the crystal quality and achieving controllable doping of β-Ga2O3. In particular, the relationship between these factors and the mechanisms behind them are not fully understood. Molecular beam epitaxy (MBE) is viewed as one of the most sophisticated techniques for growing high-quality crystalline films. It also provides a platform for studying the effects of doping and defects in heteroepitaxial β-Ga2O3. In our study, we tackled the issue of Si source passivation during the MBE growth of Si-doped β-Ga2O3. We did this by using an electron beam vaporize module, a departure from the traditional Si effusion cell. Our research extensively explores the correlation between Si doping concentration and film properties. These properties include microstructure, morphology, defects, carrier conductivity, and mobility. The results from these investigations are mutually supportive and indicate that a high density of defects in heteroepitaxial β-Ga2O3 is the primary reason for the challenges in controllable doping and conductivity. These insights are valuable for the ongoing development and enhancement of β-Ga2O3-based device techniques. [ABSTRACT FROM AUTHOR]

Microcanonical unimolecular rate theory is applied to Shirhatti and Wodtke's recent supersonic molecular beam experiments examining the activated dissociative chemisorption of HCl on Au(111). A precursor mediated microcanonical trapping (PMMT) model (where the surface vibrates and HCl rotations, vibration, and translation directed along the surface normal are treated as active degrees of freedom) gave dissociative sticking coefficient predictions that are several orders of magnitude higher than experimental values but in good accord with prior quantum and molecular dynamics simulations. Density functional theory (DFT) electronic structure calculations using the Perdew–Burke–Ernzerhof (PBE) functional served to fix the vibrational frequencies of the reactive transition state and the threshold energy for dissociation, E0 = 72.9 kJ/mol. To explore the possibilities of varying threshold energy, coupling to phonons, and dynamics, a three-parameter [E0, s, ɛn] dynamically biased (d-) PMMT model was fit to the experiments. A dynamical bias was introduced using an efficiency, ɛn, of normal translational energy to contribute to the active exchangeable energy capable of promoting reactivity. To achieve the low sticking probabilities observed in experiment, severe normal translational energy dampening (ɛn → 0.26) was imposed, leading to a large vibrational efficacy of ηv = εv/εn = 3.85. The optimal threshold energy for dissociation was E0 = 30.88 kJ/mol, some 40 kJ/mol below the PBE-DFT prediction, and the optimal number of Au surface oscillators was s = 1. The d-PMMT modeling indicates that HCl/Au(111) reactivity can be consistent with electronically adiabatic passage across a relatively low and late transition state that dynamically disfavors normal translational energy. [ABSTRACT FROM AUTHOR]

In this work, we revisit the dynamics of carbon monoxide molecular chemisorption on Cu(110) by using quasi-classical trajectory calculations. The molecule–surface interaction is described through an atomistic neural network approach based on Density Functional Theory calculations using a nonlocal exchange–correlation (XC) functional that includes the effect of long-range dispersion forces: vdW-DF2 [Lee et al. Phys. Rev. B, 82, 081101 (2010)]. With this approach, we significantly improve the agreement with experiments with respect to a similar previous study based on a semi-local XC functional. In particular, we obtain excellent agreement with molecular beam experimental data concerning the dependence of the initial sticking probability on surface temperature and impact energy at normal incidence. For off-normal incidence, our results also reproduce two trends observed experimentally: (i) the preferential sticking for molecules impinging parallel to the [ 1 ̄ 10] direction compared to [001] and (ii) the change from positive to negative scaling as the impact energy increases. Nevertheless, understanding the origin of some remaining quantitative discrepancies with experiments requires further investigations. [ABSTRACT FROM AUTHOR]

Using adiabatic molecular dynamics coupled with the fluid dynamics equations, we model nucleation in an expanding beam of water vapor and argon on a microsecond scale. The size distribution of clusters, their temperature, and pickup cross sections in dependence on velocity are investigated and compared to the geometric cross sections and the experiment. The clusters are warmer than the expanding gas because of the time scale of relaxation processes. We also suggest that their translational and rotational kinetic energies are modified due to evaporative cooling. The pickup cross sections determined for the final clusters using molecules of the same kind increase with decreasing velocity, still obeying the (a + b N 1 / 3 ) 2 law. [ABSTRACT FROM AUTHOR]

The evaporation and scattering of Ne, CD4, and D2O from a dodecane flat liquid jet are investigated in a molecular beam apparatus. The experiment yields translational energy distributions as a function of scattering angle by means of a rotatable mass spectrometer. In the evaporation experiments, one observes a Maxwell–Boltzmann distribution with a cos θ angular distribution superimposed on a weak, isotropic background. The scattering experiments show contributions from impulsive scattering and thermal desorption. At select incident angles for the three systems, angular distributions show super-specular scattering for the impulsive scattering channel, an effect attributed to anisotropic momentum transfer to the liquid surface. The impulsive scattering channel is analyzed with a soft-sphere model to explore energy transfer between the scatterer and liquid as a function of deflection angle. Compared to Ne scattering, the polyatomic gases exhibit more thermal desorption and, in the impulsive scattering channel, a higher degree of internal excitation. [ABSTRACT FROM AUTHOR]

Polyvinyl chloride (PVC), a synthetic plastic notable for harmful emissions during deterioration, has potential to be molecularly adjusted by photo‐oxidative ultraviolet degradation. This research investigates the influence of electron beam irradiation and near‐infrared photothermal treatment utilizing gold nanoparticles to establish the optimized molecular weight and beam time exposure for biodegradable PVC properties while maintaining a minimum tensile strength as measured through the ratio of peak tension force by cross sectional area. PVC powder samples with number‐average molecular weights ranging from 20.0 to 90.0 kDa and varying exposure times of a 100 kGy electron beam from 80 to 115 ms are employed for the study. Outcomes from PVC irradiation reveal the optimal parameters for inducing biodegradability in samples: an e‐beam exposure duration of 95 ms applied to PVC powder with a sample molecular weight of 20.0 kDa. Analysis of the ratio of number average molecular weight Mn$ {{M}_{\mathrm{n}}} $ and weight average molecular weight Mw$ {{M}_{\mathrm{w}}} $ demonstrates that shorter irradiation durations result in lower molecular weights and molecular weight is directly proportional to Tg and crystallinity. Future work aims to scale up the procedure to industrial applications and investigate the treatment's applicability to a variety of thermoplastics. [ABSTRACT FROM AUTHOR]

The epoxidation of olefins on Ag/O systems is a significant industrial‐scale process within heterogeneous catalysis. However, the details of the surface reaction remain controversial, and it has been highly challenging to reconcile the findings from cataltyic studies under reaction conditions with the highly detailed static studies under carefully controlled ultra‐high vacuum (UHV) conditions. In this study, we combine molecular beam surface scattering and ion imaging techniques to explore the partial oxidation of styrene. This experimental approach enhances the sensitivity to the extent that we can directly observe the partial oxidation product, styrene oxide, under UHV conditions. We note that partial oxidation exclusively occurs at high oxygen coverages, which we attribute to the reaction of styrene with electrophilic oxygen formed specifically at elevated coverages. [ABSTRACT FROM AUTHOR]

In this work, we take a consideration of the time fractional molecular beam epitaxial(MBE) models. The variable time-step BDF2 methods are proposed for time fractional MBE models in order to obtain the high-order accuracy in time since the low regularity occurring in the initial state. By virtue of discrete gradient structures, energy dissipation laws of the schemes for time fractional MBE model with and without slope selection are proved, respectively. Besides, the unique solvabilities of two schemes are also guaranteed. The discrete modified energy and the corresponding energy dissipation law are asymptotically compatible with the associated discrete energy and the energy dissipation law of the variable time-step BDF2 method for the classical MBE model. Numerical experiments with the time adaptive strategies are provided to verify the effectiveness of the schemes. [ABSTRACT FROM AUTHOR]

Variable‐angle spectroscopic ellipsometry is used to determine the room temperature complex refractive index (n˜=n+ik)$\left(\right. \overset{˜}{n} = n + i k \left.\right)$ of molecular beam epitaxy grown GaSb1−xBix films with x ≤ 4.25% over a spectral range of 0.47–6.2 eV. By correlating to critical points in the extinction coefficient k, the energies of several interband transitions are extracted as functions of Bi content. The observed change in the fundamental bandgap energy (E0, −36.5 meV per %Bi) agrees well with previously published values; however, the samples examined here show a much more rapid increase in the spin‐orbit splitting energy (Δ0, +30.1 meV per Bi) than previous calculations have predicted. As in the related GaAsBi, the energy of transitions involving the top of the valence band are observed to have a much stronger dependence on Bi content than those that do not, suggesting the valence band maximum is most sensitive to Bi alloying. Finally, the effects of surface droplets on both the complex refractive index and the critical point energies are examined. [ABSTRACT FROM AUTHOR]

Single molecules, the smallest independently stable units in the material world, serve as the fundamental building blocks of matter. Among different branches of single-molecule sciences, single-molecule chemical reactions, by revealing the behavior and properties of individual molecules at the molecular scale, are particularly attractive because they can advance the understanding of chemical reaction mechanisms and help to address key scientific problems in broad fields such as physics, chemistry, biology and materials science. This review provides a timely, comprehensive overview of single-molecule chemical reactions based on various technical platforms such as scanning probe microscopy, single-molecule junction, single-molecule nanostructure, single-molecule fluorescence detection and crossed molecular beam. We present multidimensional analyses of single-molecule chemical reactions, offering new perspectives for research in different areas, such as photocatalysis/electrocatalysis, organic reactions, surface reactions and biological reactions. Finally, we discuss the opportunities and challenges in this thriving field of single-molecule chemical reactions. [ABSTRACT FROM AUTHOR]

Understanding the kinetics and mechanism of formation of charged species in flames is of great importance for the development of ion-sensitive combustion control technologies. The development of predictive models involving ion-molecular reactions, however, is hampered by the lack of experimental data. The paper presents the results of our study of the spatial distribution of cations naturally occurring in a fuel-rich, non-sooting, laminar premixed ethylene/oxygen/argon flame using flame sampling molecular beam mass spectrometry. Particular attention is paid to the interpretation of the obtained mass spectra of cations, which are distorted by the influence of the sampling probe. The reliability of the proposed interpretation of the spectra is confirmed by consistency between the cationic and neutral flame structures. The study focused on cations with the general formula CxH (53 < m/z < 165), actively formed in the reaction zone of the fuel-rich flame. Two main mechanisms of their formation are discussed: proton transfer from HCO+ and H3O+ (key cations of flame) to neutral intermediates whose mass is 1 amu smaller and gradual increase in the mass of ions in the reactions of lighter CxH ions with neutral intermediates having high concentrations in the flame (acetylene, diacetylene, propylene, propyne, etc.). [ABSTRACT FROM AUTHOR]

An in-vacuum flash pyrolysis microreactor was used to seed a molecular beam with gaseous sodium chloride. The vapour was ionised with tuneable synchrotron vacuum ultraviolet radiation to determine the 0 K appearance energy of the sodium cation from sodium chloride using photoelectron photoion coincidence spectroscopy. In addition to the Na+ and NaCl+ peaks, Na2Cl+ was also observed in the mass spectrum, as a tracer for gaseous (NaCl)2. Larger clusters were not observed. The breakdown diagram showed that the monomer underwent significant collisional cooling in the molecular beam, tentatively because of the increased stagnation pressure in the reactor. It also yielded an Na+ appearance energy of E0 = 9.351 ± 0.007 eV. By the ion cycle, this leads to D0(NaCl) = 406.4 ± 0.7 kJ mol−1 and ΔfHo⦵0K(NaCl(g)) = −179.0 ± 1.0 kJ mol−1, which agree with but are better defined than the previous values. This enthalpy of formation is independent of the crystalline phase, and therefore confirms the literature sublimation enthalpy, as well. [ABSTRACT FROM AUTHOR]

We report on the growth of high-quality GaAs semiconductor materials on an AlAs/sapphire substrate by molecular beam epitaxy. The growth of GaAs on sapphire centers on a new single-step growth technique that produces higher-quality material than a previously reported multi-step growth method. Omega-2theta scans confirmed the GaAs (111) orientation. Samples grown at 700 °C displayed the highest crystal quality with minimal defects and strain, evidenced by narrow FWHM values of the rocking curve. By varying the As/Ga flux ratio and the growth temperature, we significantly improved the quality of the GaAs layer on sapphire, as compared to that obtained in multi-step studies. Photoluminescence measurements at room temperature and 77 K further support these findings. This study underscores the critical role of the As/Ga flux ratio and growth temperature in optimizing GaAs epitaxial growth on sapphire. [ABSTRACT FROM AUTHOR]

In order to explore the influence of the infrared stealth technology on the performance of the integrated helicopter/engine system, an integrated modeling method of helicopter/engine/infrared suppressor is proposed. Firstly, based on the power calculation model of the helicopter, combined with the high-precision turboshaft engine component-level model, an integrated simulation platform is built, which takes into account the nonlinear characteristics. Then, the aerodynamic characteristics of infrared suppressors under different engine operation states are studied by CFD numerical computation method, and the infrared radiation characteristics are obtained through combining the positive and negative ray tracing method and narrow band model method. Ultimately, the utilization of the power turbine outlet stagnation pressure is employed as the pivotal interface linking the turboshaft engine and the infrared suppressor in order to formulate an integrated model encompassing the helicopter, engine, and infrared suppressor subsystems. The simulation results demonstrate that compared with the conventional exhaust system, the application of the infrared suppressor greatly enhances the stealth performance of the helicopter, but also results in the unexpected decrease in engine output power. Moreover, the specific fuel consumption of the turboshaft engine increase and the compressor surge margin decreases in case of the consistent flight condition. [ABSTRACT FROM AUTHOR]

Dissociative adsorption of HCl on Au(111) has become one of unsolved puzzles in surface chemistry. Despite tremendous efforts in the past years, various theoretical models still greatly overestimate the zero-coverage initial sticking probabilities (S0). To find the origin of the large experiment-theory discrepancy, we have revisited the dissociative adsorption of HCl on Au(111) with a newly designed molecular beam-surface apparatus. The zero-coverage S0 derived from Cl-coverage measurements with varying HCl doses agree well with previous ones. However, we notice a sharp change of the coverage/dose slope with the HCl dosage at the low coverage regime, which may result in some uncertainties to the fitted S0 value. This seems consistent with a coverage-dependence of the dissociation barrier predicted by density functional theory at low Cl-coverages. Our results reveal the potential inconsistency of utilizing simulations with finite coverage to compare; against experimental data with zero coverage in this system, and provide guidance for improving both experiment and theory in this regard. [ABSTRACT FROM AUTHOR]

The vibrationally excited reaction O(1D) + CHD3(ν1 = 1) has been investigated by crossed-molecular-beam experiments with a time-sliced velocity map imaging technique. Detailed and quantitative information is extracted on the C–H stretching excitation effects on the reactivity and dynamics of the title reaction, with the help of preparation of C–H stretching excited CHD3 molecules by direct infrared excitation. Experimental results show that the vibrational stretching excitation of the C–H bond almost does not affect the relative contributions between different dynamical pathways for all product channels. For the OH + CD3 product channel, the vibrational energy of the C–H stretching excited CHD3 reagent is channeled exclusively into the vibrational energy of the OH products. The vibrational excitation of the CHD3 reactant changes the reactivities for the ground-state and umbrella-mode-excited CD3 channels very modestly, while it significantly suppresses the corresponding CHD2 channels. For the CHD2(ν1 = 1) channel, the stretching excited C–H bond of the CHD3 molecule acts almost as a pure spectator. [ABSTRACT FROM AUTHOR]

We have analyzed the effects of the spreads in experimental parameters on the reliability of speeds and angular distributions extracted from a generic surface-scattering experiment based on planar laser-induced fluorescence detection. The numerical model assumes a pulsed beam of projectile molecules is directed at a surface. The spatial distribution of the scattered products is detected by imaging the laser-induced fluorescence excited by a thin, pulsed sheet of laser light. Monte Carlo sampling is used to select from realistic distributions of the experimental parameters. The key parameter is found to be the molecular-beam diameter, expressed as a ratio to the measurement distance from the point of impact. Measured angular distributions are negligibly distorted when this ratio is <∼10%. Measured most-probable speeds are more tolerant, being undistorted when it is <∼20%. In contrast, the spread of speeds or of corresponding arrival times in the incident molecular beam has only very minor systematic effects. The thickness of the laser sheet is also unimportant within realistic practical limits. These conclusions are broadly applicable to experiments of this general type. In addition, we have analyzed the specific set of parameters designed to match the experiments on OH scattering from a liquid perfluoropolyether (PFPE) surface in the Paper I [Roman et al., J. Chem. Phys. 158, 244704 (2023)]. This reveals that the detailed form of the molecular-beam profile is important, particularly on apparent angular distributions, for geometric reasons that we explain. Empirical factors have been derived to correct for these effects. [ABSTRACT FROM AUTHOR]

This paper presents the results of a study of the growth and structure properties of Pb 1 − x EuxTe, (x = 0. 0 5) epitaxial films with 0.5–1 μ m thickness, grown on BaF2 and SiO2 substrates oriented in the (111) direction, by the molecular beam condensation method in a vacuum of 10 − 4 Pa with the use of an additional compensating source of Te vapor during the growth process. The optimal conditions for obtaining structurally perfect ( W 1 / 2 = 9 0 –100 ′ ′ ) epitaxial films were established: T sub = 5 7 3 –623 K; T Te = 4 1 0 K; υ c = 8 –9 Å/s. It was determined that conductivity inversion occurs at the temperature of the compensating source 410 K. [ABSTRACT FROM AUTHOR]

In this paper, we consider a class of k-order (3 ≤ k ≤ 5) backward differentiation formulas (BDF-k) for the molecular beam epitaxial (MBE) model without slope selection. Convex splitting technique along with k-th order Douglas-Dupont regularization term τ n k (− Δ) k D _ k ϕ n ( D _ k represents a truncated BDF-k formula) is added to the numerical schemes to ensure unconditional energy stability. The stabilized convex splitting BDF-k (3 ≤ k ≤ 5) methods are unique solvable unconditionally. Then the modified discrete energy dissipation laws are established by using the discrete gradient structures of BDF-k (3 ≤ k ≤ 5) formulas and processing k-th order explicit extrapolations of the concave term. In addition, based on the discrete energy technique, the L 2 norm stability and convergence of the stabilized BDF-k (3 ≤ k ≤ 5) schemes are obtained by means of the discrete orthogonal convolution kernels and the convolution type Young inequalities. Numerical results are carried out to verify our theory and illustrate the validity of the proposed schemes. [ABSTRACT FROM AUTHOR]

Context. Cosmic rays are a key component of the interstellar medium because they regulate the dynamics and chemical processes in the densest and coldest regions of molecular clouds. Still, the cosmic-ray ionisation rate of H2 (ζH2ion) is one of the most debated parameters characterising molecular clouds because of the uncertainties in the adopted chemical networks and analysis techniques. Aims. This work aims to homogeneously estimate the ζH2ion at parsec scales towards the Orion Molecular Clouds OMC-2 and OMC-3. We explore the change in ζH2ion across a whole star-forming region by probing a range of column densities that has never been explored before. The significant increase in statistics obtained by studying an entire region allows us to place stronger constraints on the range of ζH2ion values and exploit its connection with the physical properties of the interstellar medium. Methods. The most recent ζH2ion estimates are based on o-H2D+, which is a direct product of the interaction between cosmic rays and H2 in cold clouds. Since observations of o-H2D+ are challenging, we proxy its abundance through CO depletion by employing C18O (2–1) observations towards OMC-2 and OMC-3, taking advantage of the existing correlation between the two parameters. Using additional observations of HCO+ (1–0) and DCO+ (3–2), we determine the deuteration fraction, and we finally derive the map of ζH2ion in these two regions. Results. The C18O depletion correlates with both the total column density of H2 and the N2H+ emission across OMC-2 and OMC-3. The obtained depletion factors and deuteration fractions are consistent with previous values obtained in low- and high-mass star-forming regions. These two parameters additionally show a positive correlation in the coldest fields of our maps. We derive cosmic-ray ionisation rates of ζH2ion ~ 5 × 10-18-10-16s-1. These values agree well with previous estimates based on o-H2D+ observations. The ζH2ion also shows a functional dependence on the column density of H2 across a full order of magnitude (~1022–1023 cm−2). The estimated values of ζH2ion decrease overall for increasing N(H2), as predicted by theoretical models. Conclusions. The results delivered by our approach are comparable with theoretical predictions and previous independent studies. This confirms the robustness of the analytical framework and promotes CO depletion as a viable proxy of o-H2D+. We also explore the main limitations of the method by varying the physical size of the gas crossed by the cosmic rays (i.e. the path length). By employing a path length obtained from low-resolution observations, we recover values of the ζH2ion that are well below any existing theoretical and observational prediction. This discrepancy highlights the need for interferometric observations in order to reliably constrain the ζH2ion at parsec scales as well. [ABSTRACT FROM AUTHOR]

Atmospheric new particle formation (NPF), which exerts comprehensive implications for climate, air quality and human health, has received extensive attention. From molecule to cluster is the initial and most important stage of the nucleation process of atmospheric new particles. However, due to the complexity of the nucleation process and limitations of experimental characterization techniques, there is still a great uncertainty in understanding the nucleation mechanism at the molecular level. Laboratory‐based molecular beam methods can experimentally implement the generation and growth of typical atmospheric gas‐phase nucleation precursors to nanoscale clusters, characterize the key physical and chemical properties of clusters such as structure and composition, and obtain a series of their physicochemical parameters, including association rate coefficients, electron binding energy, pickup cross section and pickup probability and so on. These parameters can quantitatively illustrate the physicochemical properties of the cluster, and evaluate the effect of different gas phase nucleation precursors on the formation and growth of atmospheric new particles. We review the present literatures on atmospheric cluster formation and reaction employing the experimental method of laboratory molecular beam. The experimental apparatuses were classified and summarized from three aspects of cluster generation, growth and detection processes. Focus of this review is on the properties of nucleation clusters involving different precursor molecules of water, sulfuric acid, nitric acid and NxOy, respectively. We hope this review will provide a deep insight for effects of cluster physicochemical properties on nucleation, and reveal the formation and growth mechanism of atmospheric new particle at the molecular level. [ABSTRACT FROM AUTHOR]

The dehydrated chemical sludge has a strong water-holding capacity and is difficult to treat further and utilize. To explore the internal mechanism of sludge beam water, the molecular dynamics simulation method was used to study the interaction between Curdlan polysaccharide and water. The effects of water content, temperature, and chain number of polysaccharides on the binding capacity of polysaccharides were analyzed. The radial distribution function, number of hydrogen bonds, binding energy, etc., characterized the interaction properties. It was found that polysaccharides mainly use hydrogen bonding to bind water molecules, and the hydroxyl group connected to the main chain has the most vital binding capacity; the saturated water content of a single chain was 44.14%. The binding energy at different temperatures was also calculated. The results showed that 358 K was the critical point. When the temperature exceeds 358 K, the polysaccharide and water molecules turn from attraction to repulsion. At this time, polysaccharide molecules can no longer bind most of the water molecules in the system; the water molecules move more freely. Additionally, the increased number of polysaccharide chains will increase the interconnectedness to each other and wrap water molecules inside the polysaccharide molecules, then solidified water on the polysaccharide's surface, enhancing the polysaccharide's water bunching capacity. [ABSTRACT FROM AUTHOR]

InSb self‐assembled quantum dots (QDs) have the possibility to increase the luminescence intensity of light‐emitting diodes operating in the midinfrared region. As a first step toward the midinfrared luminescence, the single‐layer InSb QDs are grown on GaSb (100) substrates by molecular beam epitaxy and the effects of V/III ratio and InSb coverage on size and density of InSb QDs and photoluminescence (PL) characteristics are investigated. As the V/III ratio increases, the distribution of QD height broadens and goes from monomodal to multimodal. The increase in the number of large QDs and their multimodal distribution are thought to be due to the ripening process. The PL intensity is maximum at a V/III ratio of 2 with PL wavelength of 1.76 μm. As the InSb coverage increases at a V/III ratio of 2, QD size and density increase while maintaining a monomodal distribution in QD size. However, the PL peak intensity decreases with increasing InSb coverage due to the increase of nonradiative QDs. The highest PL peak intensity at an InSb coverage of 2.0 monolayer and a V/III ratio of 2 with PL wavelength of 1.69 μm are obtained. The present single‐layer InSb QD shows the emission in the near‐infrared region. [ABSTRACT FROM AUTHOR]

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Reconfiguration of architected structures has great significance for achieving new topologies and functions of engineering materials. Existing reconfigurable strategies have been reported, including approaches based on heat, mechanical instability, swelling, origami/kirigami designs, and electromagnetic actuation. However, these approaches mainly involve physical interactions between the host materials and the relevant stimuli. Herein, a novel, easy‐manipulated, and controllable reconfiguration strategy for polymer architectures is proposed by using a chemical reaction of host material within a hydrogel reactive microenvironment. 3D printed polycaprolactone (PCL) lattices transformed in an aqueous polyacrylamide (PAAm) hydrogel precursor solution, in which ultraviolet (UV) light triggered heterogeneous grafting polymerization between PCL and AAm. In situ microscopy shows that PCL beams go through volumetric expansion and cooperative buckling, resulting in transformation of PCL lattices into sinusoidal patterns. The transformation process can be tuned easily and patterned through the adjustment of the PCL beam diameter, unit cell width, and UV light on–off state. Controlling domain formation is achieved by using UV masks. This framework enables the design, fabrication, and programming of architected materials and inspires the development of novel 4D printing approaches. [ABSTRACT FROM AUTHOR]

State-resolved experiments can provide fundamental insight into the mechanisms behind chemical reactions. Here, we describe our methods for characterizing state-resolved experiments probing the outcome of the collision between CO2 molecules and surfaces. We create a molecular beam from a supersonic expansion that passes through an ultra-high vacuum system. The CO2 is vibrationally excited by a continuous wave infrared (IR) laser using rapid adiabatic passage. We attenuate the fractional excitation using a CO2 absorption cell in the IR beam path. We combine Monte Carlo simulations and molecular beam energy measurements to find the initial rotational state distribution of the molecular beam. We find that our pure CO2 beam from a 300 K source has a rotational temperature of ∼26 K. [ABSTRACT FROM AUTHOR]

Reaction OH + OCS → products (1) has been studied in a discharge–flow reactor combined with modulated molecular beam mass spectrometry. The reaction rate constant has been determined under pseudo-first-order conditions through monitoring OH decays in a high excess of OCS: k1 = (2.35 ± 0.25) × 10−12 exp(−(2144 ± 56)/T) cm3 molecule−1 s−1 at T = 365–960 K (the uncertainties represent precision at the 2σ level, the total 2σ relative uncertainty including statistical and systematic errors on the rate constant being 20% at all temperatures). The rate constant of reaction (1) was found to be similar at a total helium pressure of 1, 2, and 8 torr at around 500 K. The SH radical was identified as the primary product of the reaction, and its yield was determined to be about 100% at T = 500 and 750 K. The kinetic and mechanistic data from the present study are compared to previous experimental and theoretical work. [ABSTRACT FROM AUTHOR]

Recently, we have demonstrated a method to record the longitudinal phase-space distribution of a pulsed cryogenic buffer gas cooled beam of barium fluoride molecules with high resolution. In this paper, we use this method to determine the influence of various source parameters. Besides the expected dependence on temperature and pressure, the forward velocity of the molecules is strongly correlated with the time they exit the cell, revealing the dynamics of the gas inside the cell. Three observations are particularly noteworthy: (1) The velocity of the barium fluoride molecules increases rapidly as a function of time, reaches a maximum 50–200 µ s after the ablation pulse and then decreases exponentially. We attribute this to the buffer gas being heated up by the plume of hot atoms released from the target by the ablation pulse and subsequently being cooled down via conduction to the cell walls. (2) The time constant associated with the exponentially decreasing temperature increases when the source is used for a longer period of time, which we attribute to the formation of a layer of isolating dust on the walls of the cell. By thoroughly cleaning the cell, the time constant is reset to its initial value. (3) The velocity of the molecules at the trailing end of the molecular pulse depends on the length of the cell. For short cells, the velocity is significantly higher than expected from the sudden freeze model. We attribute this to the target remaining warm over the duration of the molecular pulse giving rise to a temperature gradient within the cell. Our observations will help to optimize the source parameters for producing the most intense molecular beam at the target velocity. [ABSTRACT FROM AUTHOR]

Atmospheric-pressure plasma jets operated in noble gases with an oxygen admixture have high application potential in industry and medicine. In this paper, we report on an extension of the well-studied RF-driven plasma jet from the European Cooperation in Science and Technology (COST-Jet), which has shown to deliver stable and reproducible discharge conditions but is limited to the α -discharge mode at low input powers. The so-called capillary-jet features the same discharge geometry as the COST-Jet, but the plasma is ignited inside a capillary with a square cross section acting as a dielectric in front of the electrodes. This prevents a glow-to-arc-transition at high input powers and allows stable operation in the γ -mode. We performed a set of measurements on the capillary-jet in the α - and γ -mode and compared the α -mode results to data obtained for the COST-Jet showing that the discharges are indeed similar and that the capillary-jet extends the accessible parameter range to high input powers. The presented results include power characteristics, temperature measurements, atomic oxygen densities from helium state enhanced actinometry, and molecular beam mass spectrometry (MBMS) as well as ozone densities from MBMS as functions of input power and molecular oxygen admixture. The results are summarized into an energy balance with most of the power dissipated into heating of the plasma feed gas. [ABSTRACT FROM AUTHOR]

To accurately map weak D2–Ne long-range interactions, we have studied rotationally inelastic cold scattering of D2 prepared in the vibrationally excited (v = 4) and rotationally aligned (j = 2, m) quantum state within the moving frame of a supersonically expanded mixed molecular beam. In contrast to earlier high energy D2–Ne collision experiments, the (j = 2 → j′ = 0) cold scattering produced highly symmetric angular distributions that strongly suggest a resonant quasi-bound collision complex that lives long enough to make a few rotations. Our partial wave analysis indicates that the scattering dynamics is dominated by a single resonant l = 2 orbital, even in the presence of a broad temperature (0–5 K) distribution that allows incoming orbitals up to l = 5. The dominance of a single orbital suggests that the resonant complex stabilizes through the coupling of the internal (j = 2) and orbital (l = 2) angular momentum to produce a total angular momentum of J = 0 for the D2–Ne complex. [ABSTRACT FROM AUTHOR]

The precise ionization energy of praseodymium oxide (PrO) seeded in supersonic molecular beams is measured with mass-analyzed threshold ionization (MATI) spectroscopy. A total of 33 spin–orbit (SO) states of PrO and 23 SO states of PrO+ are predicted by second-order multiconfigurational quasi-degenerate perturbation (MCQDPT2) theory. Electronic transitions from four low-energy SO levels of the neutral molecule to the ground state of the singly charged cation are identified by combining the MATI spectroscopic measurements with the MCQDPT2 calculations. The precise ionization energy is used to reassess the ionization energies and the reaction enthalpies of the Pr + O → PrO+ + e− chemi-ionization reaction reported in the literature. An empirical formula that uses atomic electronic parameters is proposed to predict the ionization energies of lanthanide monoxides, and the empirical calculations match well with available precise experimental measurements. [ABSTRACT FROM AUTHOR]

The fine and hyperfine interactions in PbF have been studied using the laser-induced fluorescence (LIF) spectroscopy method. Cold PbF molecular beam was produced by laser-ablating a Pb rod under jet-cooled conditions, followed by the reaction with SF6. The LIF excitation spectrum of the (0, 0) band in the B2Σ+–X2Π1/2 system of the 208PbF, 207PbF, and 206PbF isotopologues has been recorded with rotational, fine structure, and hyperfine-structure resolution. Transitions in the LIF spectrum were assigned and combined with the previous X2Π3/2–X2Π1/2 emission spectrum in the near-infrared region [Ziebarth et al., J. Mol. Spectrosc. 191, 108–116 (1998)] and the X2Π1/2 state pure rotational spectrum of PbF [Mawhorter et al., Phys. Rev. A 84, 022508 (2011)] in a global fit to derive the rotational, spin–orbit, spin–rotation, and hyperfine interaction parameters of the ground (X2Π1/2) and the excited (B2Σ+) electronic states. Molecular constants determined in the present work are compared with previously reported values. Particularly, the significance of the hyperfine parameters, A⊥ and A‖, of 207Pb is discussed. [ABSTRACT FROM AUTHOR]

Two-photon ionization thresholds of RuB, RhB, OsB, IrB, and PtB have been measured using resonant two-photon ionization spectroscopy in a jet-cooled molecular beam and have been used to derive the adiabatic ionization energies of these molecules. From the measured two-photon ionization thresholds, IE(RuB) = 7.879(9) eV, IE(RhB) = 8.234(10) eV, IE(OsB) = 7.955(9) eV, IE(IrB) = 8.301(15) eV, and IE(PtB) = 8.524(10) eV have been assigned. By employing a thermochemical cycle, cationic bond dissociation energies of these molecules have also been derived, giving D0(Ru+–B) = 4.297(9) eV, D0(Rh+–B) = 4.477(10) eV, D0(Os–B+) = 4.721(9) eV, D0(Ir–B+) = 4.925(18) eV, and D0(Pt–B+) = 5.009(10) eV. The electronic structures of the resulting cationic transition metal monoborides (MB+) have been elucidated using quantum chemical calculations. Periodic trends of the MB+ molecules and comparisons to their neutral counterparts are discussed. The possibility of quadruple chemical bonds in all of these cationic transition metal monoborides is also discussed. [ABSTRACT FROM AUTHOR]

In this work, we explore the role of chemical reactions on the properties of buffer gas cooled molecular beams. In particular, we focus on scenarios relevant to the formation of AlF and CaF via chemical reactions between the Ca and Al atoms ablated from a solid target in an atmosphere of a fluorine-containing gas, in this case, SF6 and NF3. Reactions are studied following an ab initio molecular dynamics approach, and the results are rationalized following a tree-shaped reaction model based on Bayesian inference. We find that NF3 reacts more efficiently with hot metal atoms to form monofluoride molecules than SF6. In addition, when using NF3, the reaction products have lower kinetic energy, requiring fewer collisions to thermalize with the cryogenic helium. Furthermore, we find that the reaction probability for AlF formation is much higher than for CaF across a broad range of kinetic temperatures. [ABSTRACT FROM AUTHOR]

An algorithm has been substantiated for passive determining the distance to sound sources in convergence zones (CZ), which are observed in most deep-sea areas of the World Ocean. The algorithm is based on the well-known pattern of formation of the ray structure of the acoustic field of the source signal at the input of the receiving array in CZ. The pattern is as follows: when a source enters a CZ by crossing its near boundary, the maximum energy of its signal arrives at the array along rays with negative grazing angles, and when the source enters a CZ by crossing its far boundary, along rays with positive grazing angles. The accuracy in determining distance using the proposed algorithm for detecting surface and underwater sources is assessed. [ABSTRACT FROM AUTHOR]

We report the use of suboxide molecular-beam epitaxy (S-MBE) to grow α-(AlxGa1−x)2O3 films on (110) sapphire substrates over the 0 < x < 0.95 range of aluminum content. In S-MBE, 99.98% of the gallium-containing molecular beam arrives at the substrate in a preoxidized form as gallium suboxide (Ga2O). This bypasses the rate-limiting step of conventional MBE for the growth of gallium oxide (Ga2O3) from a gallium molecular beam and allows us to grow fully epitaxial α-(AlxGa1−x)2O3 films at growth rates exceeding 1 µm/h and relatively low substrate temperature (Tsub = 605 ± 15 °C). The ability to grow α-(AlxGa1−x)2O3 over the nominally full composition range is confirmed by Vegard's law applied to the x-ray diffraction data and by optical bandgap measurements with ultraviolet–visible spectroscopy. We show that S-MBE allows straightforward composition control and bandgap selection for α-(AlxGa1−x)2O3 films as the aluminum incorporation x in the film is linear with the relative flux ratio of aluminum to Ga2O. The films are characterized by atomic-force microscopy, x-ray diffraction, and scanning transmission electron microscopy (STEM). These α-(AlxGa1−x)2O3 films grown by S-MBE at record growth rates exhibit a rocking curve full width at half maximum of ≊ 12 arc secs, rms roughness <1 nm, and are fully commensurate for x ≥ 0.5 for 20–50 nm thick films. STEM imaging of the x = 0.78 sample reveals high structural quality and uniform composition. Despite the high structural quality of the films, our attempts at doping with silicon result in highly insulating films. [ABSTRACT FROM AUTHOR]

In conventional thin materials, the diffraction limit of light constrains the number of waveguide modes that can exist at a given frequency. However, layered van der Waals (vdW) materials, such as hexagonal boron nitride (hBN), can surpass this limitation due to their dielectric anisotropy, exhibiting positive permittivity along one optic axis and negativity along the other. This enables the propagation of hyperbolic rays within the material bulk and an unlimited number of subdiffractional modes characterized by hyperbolic dispersion. By employing time-domain near-field interferometry to analyze ultrafast hyperbolic ray pulses in thin hBN, we showed that their zigzag reflection trajectories bound within the hBN layer create an illusion of backward-moving and leaping behavior of pulse fringes. These rays result from the coherent beating of hyperbolic waveguide modes but could be mistakenly interpreted as negative group velocities and backward energy flow. Moreover, the zigzag reflections produce nanoscale (60 nm) and ultrafast (40 fs) spatiotemporal optical vortices along the trajectory, presenting opportunities to chiral spatiotemporal control of light-matter interactions. Supported by experimental evidence, our simulations highlight the potential of hyperbolic ray reflections for molecular vibrational absorption nanospectroscopy. The results pave the way for miniaturized, on-chip optical spectrometers, and ultrafast optical manipulation. [ABSTRACT FROM AUTHOR]

The effect of sound waves (SWs) on plant cells can be considered as important as other mechanical stimuli like touch, wind, rain, and gravity, causing certain responses associated with the downstream signaling pathways on the whole plant. The objective of the present study was to elucidate the response of suspension-cultured tobacco cells (Nicotiana tabacum L. cv Burley 21) to SW at different intensities. The sinusoidal SW (1,000 Hz) was produced through a signal generator, amplified, and beamed to the one layer floating tobacco cells inside a soundproof chamber at intensities of 60, 75, and 90 dB at the plate level for 15, 30, 45, and 60 min. Calibration of the applied SW intensities, accuracy, and uniformity of SW was performed by a sound level meter, and the cells were treated. The effect of SW on tobacco cells was monitored by quantitation of cytosolic calcium, redox status, membrane integrity, wall components, and the activity of wall modifying enzymes. Cytosolic calcium ions increased as a function of sound intensity with a maximum level of 90 dB. Exposure to 90 dB was also accompanied by a significant increase of H2O2 and membrane lipid peroxidation rate but the reduction of total antioxidant and radical scavenging capacities. The increase of wall rigidity in these cells was attributed to an increase in wall-bound phenolic acids and lignin and the activities of phenylalanine ammonia-lyase and covalently bound peroxidase. In comparison, in 60- and 75 dB, radical scavenging capacity increased, and the activity of wall stiffening enzymes reduced, but cell viability showed no changes. The outcome of the current study reveals that the impact of SW on plant cells is started by an increase in cytosolic calcium. However, upon calcium signaling, downstream events, including alteration of H2O2 and cell redox status and the activities of wall modifying enzymes, determined the extent of SW effects on tobacco cells. [ABSTRACT FROM AUTHOR]

The signal levels observed from mass spectrometers coupled by molecular beam sampling to shock tubes are impacted by dynamic pressures in the spectrometer due to rapid pressure changes in the shock tube. Accounting for the impact of the pressure changes is essential if absolute concentrations of species are to be measured. Obtaining such a correction for spectrometers operated with vacuum ultra violet photoionization has been challenging. We present here a new external calibration method which uses VUV-photoionization of CO2 to develop time-dependent corrections to species concentration/time profiles from which kinetic data can be extracted. The experiments were performed with the ICARE–HRRST (high repetition rate shock tube) at the DESIRS beamline of synchrotron SOLEIL. The calibration experiments were performed at temperatures and pressures behind reflected shock waves of 1376 ± 12 K and 6.6 ± 0.1 bar, respectively. Pyrolytic experiments with two aromatic species, toluene (T5 = 1362 ± 22 K, P5 = 6.6 ± 0.2 bar) and ethylbenzene (T5 = 1327 ± 18 K, P5 = 6.7 ± 0.2 bar), are analyzed to test the method. Time dependent concentrations for molecular and radical species were corrected with the new method. The resulting signals were compared with chemical kinetic simulations using a recent mechanism for pyrolytic formation of polycyclic aromatic hydrocarbons. Excellent agreement was obtained between the experimental data and simulations, without adjustment of the model, demonstrating the validity of the external calibration method. [ABSTRACT FROM AUTHOR]

Fire protection is required to protect metal structures of oil and gas facilities from fires. Such fire protection should provide high fire resistance limits: 60, 90, 120 and more minutes. Specialists of LLC "RPC PROMIZOL " developed a multilayer, removable type of fire protection made of superfine basalt fibre and ceramic materials for operation in Arctic conditions. Five experimental studies were carried out in standard and hydrocarbon fire regimes. The fire protection effectiveness of the products for I20 beams without load was obtained: a 50 mm thick coating provided 130 min of a standard fire regime; a 15 mm thick coating provided 60 min. The 15 mm thick coating provided 30 min of a hydrocarbon fire regime and the 50 mm thick coating provided 93 min of a hydrocarbon fire regime. The I40 beam under a load of 19.9 tf showed an R243 for the standard fire regime. The coefficients of effective thermal conductivity and specific heat capacity of fire-retardant compositions were determined by solving the inverse heat conduction problem. The problem was solved by modelling using the QuickField 7.0 software package, which implements FEM. Modelling showed that for obtaining the fire resistance limit R120 under the standard fire regime for the sample steel structure from an I40 beam, it is enough to apply fire protection with a thickness of 25 mm instead of 50 mm, which agrees with the experimental data. For the hydrocarbon regime, it is predicted that R120 can be obtained at a thickness of 45 mm instead of 50 mm. [ABSTRACT FROM AUTHOR]

Background: Dual‐energy (DE) detection of bone marrow edema (BME) would be a valuable new diagnostic capability for the emerging orthopedic cone‐beam computed tomography (CBCT) systems. However, this imaging task is inherently challenging because of the narrow energy separation between water (edematous fluid) and fat (health yellow marrow), requiring precise artifact correction and dedicated material decomposition approaches. Purpose: We investigate the feasibility of BME assessment using kV‐switching DE CBCT with a comprehensive CBCT artifact correction framework and a two‐stage projection‐ and image‐domain three‐material decomposition algorithm. Methods: DE CBCT projections of quantitative BME phantoms (water containers 100–165 mm in size with inserts presenting various degrees of edema) and an animal cadaver model of BME were acquired on a CBCT test bench emulating the standard wrist imaging configuration of a Multitom Rax twin robotic x‐ray system. The slow kV‐switching scan protocol involved a 60 kV low energy (LE) beam and a 120 kV high energy (HE) beam switched every 0.5° over a 200° angular span. The DE CBCT data preprocessing and artifact correction framework consisted of (i) projection interpolation onto matched LE and HE projections views, (ii) lag and glare deconvolutions, and (iii) efficient Monte Carlo (MC)‐based scatter correction. Virtual non‐calcium (VNCa) images for BME detection were then generated by projection‐domain decomposition into an Aluminium (Al) and polyethylene basis set (to remove beam hardening) followed by three‐material image‐domain decomposition into water, Ca, and fat. Feasibility of BME detection was quantified in terms of VNCa image contrast and receiver operating characteristic (ROC) curves. Robustness to object size, position in the field of view (FOV) and beam collimation (varied 20–160 mm) was investigated. Results: The MC‐based scatter correction delivered > 69% reduction of cupping artifacts for moderate to wide collimations (> 80 mm beam width), which was essential to achieve accurate DE material decomposition. In a forearm‐sized object, a 20% increase in water concentration (edema) of a trabecular bone‐mimicking mixture presented as ∼15 HU VNCa contrast using 80–160 mm beam collimations. The variability with respect to object position in the FOV was modest (< 15% coefficient of variation). The areas under the ROC curve were > 0.9. A femur‐sized object presented a somewhat more challenging task, resulting in increased sensitivity to object positioning at 160 mm collimation. In animal cadaver specimens, areas of VNCa enhancement consistent with BME were observed in DE CBCT images in regions of MRI‐confirmed edema. Conclusion: Our results indicate that the proposed artifact correction and material decomposition pipeline can overcome the challenges of scatter and limited spectral separation to achieve relatively accurate and sensitive BME detection in DE CBCT. This study provides an important baseline for clinical translation of musculoskeletal DE CBCT to quantitative, point‐of‐care bone health assessment. [ABSTRACT FROM AUTHOR]

The radionuclides 43Sc,   44 g / m Sc, and 47Sc can be produced cost-effectively in sufficient yield for medical research and applications by irradiating   n a t Ti and   n a t V target materials with protons. Maximizing the production yield of the therapeutic 47Sc in the highest cross section energy range of 24–70 MeV results in the co-production of long-lived, high- γ -ray-energy 46Sc and 48Sc contaminants if one does not use enriched target materials. Mass separation can be used to obtain high molar activity and isotopically pure Sc radionuclides from natural target materials; however, suitable operational conditions to obtain relevant activity released from irradiated   n a t Ti and   n a t V have not yet been established at CERN-MEDICIS and ISOLDE. The objective of this work was to develop target units for the production, release, and purification of Sc radionuclides by mass separation as well as to investigate target materials for the mass separation that are compatible with high-yield Sc radionuclide production in the 9–70 MeV proton energy range. In this study, the in-target production yield obtained at MEDICIS with 1.4 GeV protons is compared with the production yield that can be reached with commercially available cyclotrons. The thick-target materials were irradiated at MEDICIS and comprised of metallic   n a t Ti,   n a t V metallic foils, and   n a t TiC pellets. The produced radionuclides were subsequently released, ionized, and extracted from various target and ion source units and mass separated. Mono-atomic Sc laser and molecule ionization with forced-electron-beam-induced arc-discharge ion sources were investigated. Sc radionuclide production in thick   n a t Ti and   n a t V targets at MEDICIS is equivalent to low- to medium-energy cyclotron-irradiated targets at medically relevant yields, furthermore benefiting from the mass separation possibility. A two-step laser resonance ionization scheme was used to obtain mono-atomic Sc ion beams. Sc radionuclide release from irradiated target units most effectively could be promoted by volatile scandium fluoride formation. Thus, isotopically pure   44 g / m Sc, 46Sc, and 47Sc were obtained as mono-atomic and molecular ScF   2 + ion beams and collected for the first time at CERN-MEDICIS. Among all the investigated target materials,   n a t TiC is the most suitable target material for Sc mass separation as molecular halide beams, due to high possible operating temperatures and sustained release. [ABSTRACT FROM AUTHOR]

Advances in quantum state preparations combined with molecular cooling and trapping technologies have enabled unprecedented control of molecular collision dynamics. This progress, achieved over the last two decades, has dramatically improved our understanding of molecular phenomena in the extreme quantum regime characterized by translational temperatures well below a kelvin. In this regime, collision outcomes are dominated by isolated partial waves, quantum threshold and quantum statistics effects, tiny energy splitting at the spin and hyperfine levels, and long-range forces. Collision outcomes are influenced not only by the quantum state preparation of the initial molecular states but also by the polarization of their rotational angular momentum, i.e., stereodynamics of molecular collisions. The Stark-induced adiabatic Raman passage technique developed in the last several years has become a versatile tool to study the stereodynamics of light molecular collisions in which alignment of the molecular bond axis relative to initial collision velocity can be fully controlled. Landmark experiments reported by Zare and coworkers have motivated new theoretical developments, including formalisms to describe four-vector correlations in molecular collisions that are revealed by the experiments. In this Feature article, we provide an overview of recent theoretical developments for the description of stereodynamics of cold molecular collisions and their implications to cold controlled chemistry. [ABSTRACT FROM AUTHOR]