Rotational Distributions Research Articles

Photodesorption of CO ices: Rotational and translational energy distributions.

This study investigates the translational and rovibrational energy of vacuum-ultraviolet (VUV) photodesorbed CO molecules from a CO polycrystalline ice (15K) at ∼8eV. The electronic excitation was produced by a pulsed VUV laser, and the photodesorption of CO molecules in their ground and first vibrational states was observed using resonance enhanced multiphoton ionization. Time-of-flight and rotationally resolved spectra were measured, and the kinetic and internal energy distribution were obtained. Vibrationally cold CO molecules were observed, with little energy in rotation and translation (≤300meV). Ab Initio Molecular Dynamics (AIMD) simulations focusing on the description of the vibrational energy redistribution within an aggregate of 50 CO molecules were performed. The measured energy distributions are in very good agreement with those predicted by AIMD simulations. The rotational energy was found to slightly increase with translational energy, a trend also predicted by theory. This confirms the validity of the indirect desorption mechanism triggered by the excitation of CO in a high vibrational state.

Systematic study on the hydrogen abstraction reactions from oxygenated compounds by H and HO2

AbstractTo extend the rule‐based approach for hydrogen abstraction reactions from oxygenated compounds, a systematic investigation was performed to examine the reactivity of gas‐phase hydrogen abstraction reactions from alkyl groups (methyl and ethyl groups) bound to oxygen atoms in five types of oxygenated compounds (alcohols, ethers, formate esters, acetate esters, and carbonate esters) by H atoms and HO2 radicals comprehensively considering rotational conformers. Quantum chemical calculations were conducted at the CBS‐QB3 level for stationary points. Rate constants were determined employing conventional transition state theory (TST). For hydrogen abstraction reactions by H, the rotational conformer distribution partition function was employed to approximate partition functions, owing to the similarity in vibrational energy‐level structures among conformers. In hydrogen abstraction reactions by HO2, the vibrational structures of transition‐state (TS) conformers varied significantly due to the hydrogen bonding, leading to an inappropriate evaluation of rate constants when using the lowest‐energy conformer as a representative. Therefore, the rate constants were calculated by the multi‐structural TST. It was revealed that the differences in functional groups containing O atoms mainly affect the bond dissociation energies of the C–H bonds and the activation energies of hydrogen abstraction reactions only when the C atoms are adjacent to the O atoms. Additionally, it was found that hydrogen bonds formed in the TSs show minor effect on rate parameters for the overall rate constants, apart from the reduction of the pre‐exponential factors for the H‐abstraction reactions from the methylene position of ethyl groups. The comparison with the rate constants from previous studies showed reasonable results, indicating that the rate constants in this study, which thoroughly consider rotational conformers, can be the current best estimates.

Spin–Orbit Alignment of Early-type Astrometric Binaries and the Origin of Slow Rotators

The spin–orbit alignment of binary stars traces their formation and accretion history. Previous studies of spin–orbit alignment have been limited to small samples, slowly rotating solar-type stars, and/or wide visual binaries that not surprisingly manifest random spin–orbit orientations. We analyze 917 Gaia astrometric binaries across periods P = 100–3000 days (a = 0.5–5 au) that have B8-F1 IV/V primaries (M 1 = 1.5–3 M ⊙) and measured projected rotational velocities v sin i. The primary stars in face-on orbits exhibit substantially smaller v sin i compared to those in edge-on orbits at the 6σ level, demonstrating significant spin–orbit alignment. The primaries in our astrometric binaries are rotating more slowly than their single-star or wide-binary counterparts and therefore comprise the slow-rotator population in the observed bimodal rotational velocity distribution of early-type stars. We discuss formation models of close binaries where some of the disk angular momentum is transferred to the orbit and/or secondary spin, quenching angular momentum flow to the primary spin. The primaries in astrometric binaries with small mass ratios q = M 2/M 1 < 0.3 possess even smaller v sin i, consistent with model predictions. Meanwhile, astrometric binaries with large eccentricities e > 0.4 do not display spin–orbit alignment or spin reduction. Using a Monte Carlo technique, we measure a spin–orbit alignment fraction of F align = 75% ± 5% and an average spin reduction factor of 〈S align〉 = 0.43 ± 0.04. We conclude that 75% of close A-type binaries likely experienced circumbinary disk accretion and probably formed via disk fragmentation and inward disk migration. The remaining 25%, mostly those with e > 0.4, likely formed via core fragmentation and orbital decay via dynamical friction.

A study of the effects of welding parameters on macrostructure properties and heat distribution in FSW of aluminium metal matrix composite

Abstract The objective of this study is to present the effects of welding variables, specifically traverse speed and rotational speed, on the macrostructure of an aluminium metal matrix composite. This investigation includes comprehensive thermal monitoring and measurements within the weld joint area, utilizing infrared thermography to track the primary stages of friction stir welding (FSW). By examining different areas of the weld, to study aims to elucidate how temperature is distributed across the aluminium metal matrix composite in relation to the specific parameters of the FSW process, and to determine the subsequent impact on weld quality. Using infrared thermography, the researcher not only maps the thermal profile during welding, but also correlates these thermal variations with macrostructural changes in the aluminium metal matrix composite. This method allows for precise detection of temperature fluctuations and provides a detailed understanding of how traverse speed and rotational speed influence thermal distribution. Moreover, the study demonstrates the efficacy of thermography as a valuable tool for assessing weld quality. By capturing real-time thermal images, this technique enables the identification of potential defects and inconsistencies within the weld zone, facilitating a more thorough investigation into the integrity and performance of the welded joints. Ultimately, the findings aim to contribute to optimizing welding parameters on enhance the structural integrity and reliability of aluminium metal matrix composites in various applications.

The Densities in Diffuse and Translucent Molecular Clouds: Estimates from Observations of C2 and from Three-dimensional Extinction Maps

Newly computed collisional rate coefficients for the excitation of C2 in collisions with H2, presented recently by Najar & Kalugina, are significantly larger than the values adopted previously in models for the excitation of the C2 molecule, a widely used probe of the interstellar gas density. With these new rate coefficients, we have modeled the C2 rotational distributions inferred from visible and ultraviolet absorption observations of electronic transitions of C2 toward a collection of 46 nearby background sources. The inferred gas densities in the foreground interstellar clouds responsible for the observed C2 absorption are a factor 4–7 smaller than those inferred previously, a direct reflection of the larger collisional rate coefficients computed by Najar & Kalugina. These lower-density estimates are generally in good agreement with the peak densities inferred from 3D extinction maps for the relevant sight lines. In cases where H3+ absorption has also been observed and used to estimate the cosmic-ray ionization rate (CRIR), our estimates of the latter will also decrease accordingly because the H3+ abundance is a function of the ratio of the CRIR to the gas density.

High-Temperature Mechanical–Conductive Behaviors of Proton-Conducting Ceramic Electrolytes in Solid Oxide Fuel Cells

Proton-conducting solid oxide fuel cells (P-SOFCs) are widely studied for their lower working temperatures than oxygen-ion-conducting SOFCs (O-SOFCs). Due to the elevated preparation and operation temperatures varying from 500 °C to 1500 °C, high mechanical stresses can be developed in the electrolytes of SOFCs. The stresses will in turn impact the electrical conductivities, which is often omitted in current studies. In this work, the mechanical–conductive behaviors of Y-doped BaZrO3 (BZY) electrolytes for P-SOFCs under high temperatures are studied through molecular dynamics modeling. The Young’s moduli of BZY in fully hydrated and non-hydrated states are calculated with different Y-doping concentrations and at different temperatures. It is shown that Y doping, oxygen vacancies, and protonic point defects all lead to a decrease in the Young’s moduli of BZY at 773 K. The variations in the conductivities of BZY are then investigated by calculating the diffusion rates of protons in BZY at different triaxial, biaxial, and uniaxial strains from 673 K to 873 K. In all cases, the diffusion rate present a trend of first increasing and then decreasing from compression state to tension state. The variations in elementary affecting factors of proton diffusion, including hydroxide rotation, proton transfer, proton trapping, and proton distribution, are then analyzed in detail under different strains. It is concluded that the influences of strains on these factors collectively determine the changes in proton conductivity.

Influence of tool rotational speed in butt-joint friction stir welding (FSW): a thermo-mechanical simulation of AA6061

Friction Stir Welding (FSW) is a solid-state welding technique that involves joining two pieces of material by rotating a non-consumable pin at high RPM. This rotation generates heat through friction between the tool and the plates, enabling the welding process without the need for filler metal. Invented by the British Welding Institute (TWI) in 1991, FSW is renowned for creating strong welds and is widely used in the automotive and aerospace industries, in those industries the aluminum alloys are indispensable due to their unique combination of properties. This study focuses on how variations in rotational speed influence temperature distribution, the width of the heat-affected zone, and Von-Mises stress distribution in welded aluminum alloy 6061 sheets, this research aims to provide a comprehensive understanding of these effect, therefore the findings are expected to contribute to optimizing FSW parameters and enhancing weld quality. The analysis was conducted using the finite element method and ALTAIR software.

Torsion of end-bearing pile foundations in layered anisotropic geomaterials

ABSTRACT An analysis for the torsional dynamic response of end-bearing pile foundations embedded in a layered transversely isotropic geomaterial (soil/rock) is presented. The deformation of the transversely isotropic soil or rock is described by the method of separation of variables. The elasticity theory for a viscoelastic medium with frequency independent hysteretic material damping, and the Extended Hamilton’s Principle are utilised to derive the differential equations describing pile and soil motions. The differential equations are solved analytically in an iterative algorithm. The accuracy of the analysis is verified with existing studies reported in the literature for pile foundations embedded in a homogeneous and layered soil deposit. The effect of the degree of anisotropy on the pile-soil response – dynamic pile-head stiffness, distribution of pile rotation and torque with depth, dimensionless soil displacement function for various values of pile slenderness and pile-soil stiffness ratios in a homogenous soil deposit is investigated. Design charts of static pile-head stiffness in a homogeneous soil deposit for a wide range of pile-soil stiffness and pile slenderness ratios, and degree of anisotropy are also reported. The effect of soil layering for a pile embedded in a two-layered soil deposit is also studied.

Simulation Study of Dynamic Rotation and Deformation for Plasmonic Electric Field-Skyrmions

The topological properties of optical skyrmions in confined electromagnetic fields are perfectly presented through spin vectors and electric-field vectors. However, currently, electric-field optical skyrmions in surface plasmon polaritons are mostly presented in the form of a Néel type. Most control strategies involve linear directional movement, and topological manipulation methods are monotonous. We specifically propose a multi-arc symmetric slit array, which generates skyrmions from the surface plasmon polariton (SPP) field under excitation of a linearly polarized Gaussian light-source array and exhibits strong dependence processes on the rotation, deformation, and phase distribution of the incident light source. We also discuss the independence and synthesis of deformation and rotation related to phase difference and positions of regulation, respectively, which provide the possibility for rich deformations under different rotation states. Our work extends new ideas for the dynamic control of plasmonic skyrmions, which is of great significance to fields such as spin photonics and nano-positioning.

Real-space imaging for discovering a rotated node structure in metal-organic framework

Resolving the detailed structures of metal organic frameworks is of great significance for understanding their structure-property relation. Real-space imaging methods could exhibit superiority in revealing not only the local structure but also the bulk symmetry of these complex porous materials, compared to reciprocal-space diffraction methods, despite the technical challenges. Here we apply a low-dose imaging technique to clearly resolve the atomic structures of building units in a metal-organic framework, MIL-125. An unexpected node structure is discovered by directly imaging the rotation of Ti-O nodes, different from the unrotated structure predicted by previous X-ray diffraction. The imaged structure and symmetry can be confirmed by the structural simulations and energy calculations. Then, the distribution of node rotation from the edge to the center of a MIL-125 particle is revealed by the image analysis of Ti-O rotation. The related defects and surface terminations in MIL-125 are also investigated in the real-space images. These results not only unraveled the node symmetry in MIL-125 with atomic resolution but also inspired further studies on discovering more unpredicted structural changes in other porous materials by real-space imaging methods.

An Internal-State-Variable-Based Continuous Dynamic Recrystallization Model for Thermally Deformed TC18 Alloy.

Continuous dynamic recrystallization (CDRX) is widely acknowledged to occur during hot forming and plays a significant role in microstructure development in alloys with moderate to high stacking fault energy. In this work, the flow stress and CDRX behaviors of the TC18 alloy subjected to hot deformation across a wide range of processing conditions are studied. It is observed that deformation leads to the formation of new low-angle grain boundaries (LAGBs). Subgrains rotate by absorbing dislocations, resulting in an increase in LAGB misorientation and the transition of some LAGBs into high-angle grain boundaries (HAGBs). The HAGBs migrate within the material, assimilating the (sub)grain boundaries. Subsequently, an internal state variable (ISV)-based CDRX model is developed, incorporating parameters such as the dislocation density, adiabatic temperature rise, subgrain rotation, LAGB area, HAGB area, and LAGB misorientation angle distribution. The values of the correlation coefficient (R), relative average absolute error (RAAE), and root-mean-square error (RMSE) between the anticipated true stress and measured stress are 0.989, 6.69%, and 4.78 MPa, respectively. The predicted outcomes demonstrate good agreement with experimental findings. The evolving trends of the subgrain boundary area under various conditions are quantitatively analyzed by assessing the changes in dynamic recovery (DRV)-eliminated dislocations and misorientation angles. Moreover, the ISV-based model accurately predicts the decreases in grain and crystallite sizes with higher strain rates and lower temperatures. The projected outcomes also indicate a transition from a stable and coarse-grained microstructure to a continuously recrystallized substructure.

To Be or Not To Be: The Role of Rotation in Modeling Galactic Be X-Ray Binaries

Be X-ray binaries (Be-XRBs) are one of the largest subclasses of high-mass X-ray binaries, comprised of a rapidly rotating Be star and neutron star companion in an eccentric orbit, intermittently accreting material from a decretion disk around the donor. Originating from binary stellar evolution, Be-XRBs are of significant interest to binary population synthesis (BPS) studies, encapsulating the physics of supernovae, common envelope, and mass transfer (MT). Using the state-of-the-art BPS code, POSYDON, which relies on precomputed grids of detailed binary stellar evolution models, we investigate the Galactic Be-XRB population. POSYDON incorporates stellar rotation self-consistently during MT phases, enabling detailed examination of the rotational distribution of Be stars in multiple phases of evolution. Our fiducial BPS and Be-XRB model aligns well with the orbital properties of Galactic Be-XRBs, emphasizing the role of rotational constraints. Our modeling reveals a rapidly rotating population (ω/ω crit ≳ 0.3) of Be-XRB-like systems with a strong peak at intermediate rotation rates (ω/ω crit ≃ 0.6) in close alignment with observations. All Be-XRBs undergo an MT phase before the first compact object forms, with over half experiencing a second MT phase from a stripped helium companion (Case BB). Computing rotationally limited MT efficiencies and applying them to our population, we derive a physically motivated MT efficiency distribution, finding that most Be-XRBs have undergone highly nonconservative MT ( β¯rot≃0.15 ). Our study underscores the importance of detailed angular momentum modeling during MT in interpreting Be-XRB populations, emphasizing this population as a key probe for the stability and efficiency of MT in interacting binaries.

Detection of vibrationally excited hyroxyl radicals by absorption of the DFB diode laser radiation at the transition (ν = 3) ← (ν = 1)

Using a DFB laser diode at 1509.3 nm the OH(v = 1) formed in the reaction O(1D) + H2O was detected by absorption at the transition (v = 3)←(v = 1). The advantage of the method is the ability to obtain reliable data on absolute concentrations of vibrationally excited radicals. The spectrum of transient absorption near Q(3/2) line of 2Π3/2 term was recorded. At a pressure of 8 Torr He, the rotation distribution was found to be in thermal equilibrium. The yields of OH(v = 1) and OH(v = 2) in the chemical reaction were determined. The rate constants of vibrational relaxation of OH(v = 1) on H2O and SF6 were measured.

Molecular Structure Refinement Based on Residual Dipolar Couplings: A Comparison of the Molecular Rotational-Sampling Method with the Alignment-Tensor Approach.

In NMR experiments, residual dipolar couplings (RDCs) in a molecule can be measured by averaging the dipolar couplings (DCs) over the rotational motion of a molecule in an environment that induces a slight anisotropic orientation distribution of the molecule. Since the shape of the anisotropic distribution cannot be measured, it is standard practice to use a particular orientation distribution of the molecule with respect to the magnetic field, in the form of a so-called alignment tensor (AT), to calculate RDC-values for the molecule. Since the same alignment tensor is commonly used to calculate the different RDCs of a molecule, this approach rests on the assumption that the rotational motion of the molecule is decoupled from its internal motions and that the molecule is rigid. The validity of these two assumptions is investigated for a small, simple molecule, using a relatively rigid atomic interaction function or force field and a more flexible one. By simulating the molecule using an orientation-biasing force an anisotropic rotational distribution can be generated, for which RDCs can be obtained. Using these RDCs as target RDCs when applying one of the two approaches of structure refinement based on RDCs, it can be investigated how well the target RDCs are approximated in the RDC restraining and whether the corresponding nonuniform orientation distribution is reproduced. For the relatively rigid version of the molecule, the AT approach reproduces the target RDC-values, although the nonuniform orientation distribution of the angle θab,H between the vector r⃗ab connecting two atoms a and b in the molecule and the vector representing the direction of the magnetic field H⃗ as generated in the orientation-biasing simulation cannot be reproduced in the AT RDC-restraining simulation. For the relatively flexible version of the molecule, the AT approach fails to reproduce both the target RDC values and the nonuniform orientation distribution. For biomolecules with flexible parts, the application of the AT approach is thus not recommended. Instead, a method based on sampling of the rotational and internal degrees of freedom of the molecule should be applied in molecular structure determination or refinement based on measured RDCs.

Simulation of non-resonant high-order harmonics energetic particle modes in tokamak plasmas

Based on the parameters of the HL-2A experiment, the effect of energetic particles (EPs) on non-resonant high-order harmonics energetic particle modes (EPMs) with q min>1 is investigated in the present work. Hybrid kinetic-magnetohydrodynamic nonlinear code M3D-K is performed to simulate the linear properties and the nonlinear evolution of the non-resonant EPM during neutral beam injection (NBI). To deeply understand the physical mechanism of interaction resonant between energetic-ions and non-resonant EPM, this work compares the effects of passing energetic particles and trapped energetic particles on the non-resonant EPM instabilities. It is numerically identified that EPs’ effects on high n harmonics (m/n = 2/2, 3/3, 4/4) instability are more obvious than the m/n = 1/1 mode. Furthermore, the effects of energetic particles injection energy, the minimum safety factor q min , toroidal rotation and beam ion distribution on the features of high n harmonics are also investigated specifically. Toroidal rotation is found to suppress high n harmonics, which is more obvious for the modes driven by trapped particles. Nonlinear simulation results show that these non-resonant high n harmonics can induce larger energetic ion transport, which may affect the plasma confinement performance.

Nascent Rotational Distribution of CO2(0000,J) States from Collisions with Highly Vibrationally Excited Na2

Nascent Rotational Distribution of CO₂(00⁰0,J) States from Collisions with Highly Vibrationally Excited Na₂

High-Resolution Crossed-Beam Dynamics Studies of the D + Para-H2 → HD + H Reaction at 1.21 eV.

Understanding kinetic isotope effects is important in the study of the reaction dynamics of elementary chemical reactions, particularly those involving hydrogen atoms and molecules. As one of the isotopic variants of the hydrogen exchange reaction, the D + para-H2 reaction has attracted much attention. However, experimental studies of this reaction have been limited primarily due to its strong experimental background noise. In this study, by using the velocity map ion imaging method and the near-threshold ionization technique, together with improvements on the vacuum condition in the vicinity of the collision zone, background noise was reduced significantly, and quantum state-resolved differential cross sections (DCSs) for the D + para-H2 reaction at a collision energy of 1.21 eV were acquired in a crossed molecular beams experiment. Interestingly, clear rotational state-dependent angular distributions were noticed in the quantum state-resolved DCSs. The most intense peak's positions for HD (v', j') products shift to different scattering directions as the product's ro-vibrational quantum number increases. Two different microscopic reaction mechanisms are found to be involved in this reaction for HD products in different vibrational states. The results show a direct correlation between the scattering angle and the product's rotational quantum number, revealing that the contributions of impact parameters are strongly influenced by the corresponding centrifugal barrier.

Evolution of the magnetic field rotation distributions in the inner heliosphere

The nature and evolution of the solar wind magnetic field rotations is studied in data from the Parker Solar Probe We investigated the magnetic field deflections in the inner heliosphere below 0.5 au in a distance- and scale-dependent manner to shed some light on the mechanism behind their evolution. We used the magnetic field data from the FIELDS instrument suite to study the evolution of the magnetic field vector increment and rotation distributions that contain switchbacks. We find that the rotation distributions evolve in a scale-dependent fashion. They have the same shape at small scales regardless of the radial distance, in contrast to larger scales, where the shape evolves with distance. The increments are shown to evolve towards a log-normal shape with increasing radial distance, even though the log-normal fit works quite well at all distances, especially at small scales. The rotation distributions are shown to evolve towards a previously developed rotation model moving away from the Sun. Our results suggest a scenario in which the evolution of the rotation distributions is primarily the result of the expansion-driven growth of the fluctuations, which are reshaped into a log-normal distribution by the solar wind turbulence.

A state-selected continuous wave laser excitation method for determining CO2's rotational state distribution in a supersonic molecular beam.

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 300K source has a rotational temperature of ∼26K.

The metal-poor edge of the Milky Way’s “thin disc”

Context. The emergence of the disc in our Galaxy and the relation between thick and thin disc formation and evolution is still a matter of debate. The chemo-dynamical characterization of disc stars is key to resolving this question, particularly at parameter regimes, where both disc components overlap, such as the region around [Fe/H] ∼ −0.7 corresponding to the thin disc’s metal-poor end. Aims. In this paper, we re-assess the recent detection of a metal-poor extension of stars moving with thin-disc-like rotational velocities between −2 &lt; [Fe/H] &lt; −0.7, carried out on the basis of metallicity estimates obtained from photometric data and their rotational velocity distributions. Methods. We explored the chemo-dynamical properties of metal-poor stars from the recent Gaia third data release (DR3), which includes the first catalog of metallicity estimates from the Radial Velocity Spectrometer (RVS) experiment. We complemented them with the two largest high-resolution (λ/dλ &gt; 20 000) spectroscopic surveys available: the GALAH DR3 and the APOGEE DR17. Results. We confirm that there are high-angular-momentum stars moving in thin-disc-like orbits, that is, with a high angular momentum of Lz/Jtot &gt; 0.95, and close to the Galactic plane, |Zmax|&lt; 750 pc, reaching metallicity values down to [Fe/H] ∼ −1.5. We also find tentative evidence for stars moving on such orbits at lower metallicities, down to [Fe/H] ∼ −2.5, albeit in smaller numbers. Based on their chemical trends, thin-disc-like stars with [Fe/H] &lt; −1 would have formed in a medium that is less chemically evolved than the bulk of the thick disc. Stars with chemical abundances typical of the thin disc appear at metallicities between −1 &lt; [Fe/H] &lt; −0.7.