Search

Rotor dynamics plays a crucial role in the performance and safety of rotating machinery, with disk position and unbalance significantly impacting system behavior. This study investigates the dynamic characteristics of two rotor configurations: a centrally mounted unbalanced disk (Rotor05un) and an off-center unbalanced disk (Rotor025un). Using numerical simulations and Monte Carlo analysis, we examined critical speeds and orbital patterns for both configurations. Probability distributions of shaft orbital positions revealed distinct patterns for each configuration. Quantile analysis revealed approximate linear trends for Rotor025un, suggesting higher system stiffness and more predictable behavior near critical speeds. Cross-sectional analyses of the orbits provided insights into the complex interactions between disk position, gyroscopic effects, and system natural frequencies. These findings provide valuable insights for rotor system design, particularly for applications with non-ideal mass distributions. The study goes beyond traditional critical speed analysis to examine orbital patterns and point on orbit occurrence from a probabilistic perspective. Based on the simulation of the orbits, an orbital is determined that allows the probability of the shaft occurring at the analyzed distance from the origin to be determined. The paper also offers insights into the complex interaction behavior of chosen rotor configurations and highlights the importance of considering disk position in predicting and optimizing rotor dynamic behavior, contributing to the development of more robust and efficient rotating machinery. [ABSTRACT FROM AUTHOR]

In this paper, the structures and properties of (HF)nH2O (n = 1–9) clusters are studied by the combination of genetic algorithm (GA) and density functional theory(GDF) method. The structures are optimized at B3LYP/6–311++G(d,p) level. The refined energies are computed at CCSD(t)/aug-cc-pVDZ level. Infrared spectrum analysis, charge analysis, orbital analysis, and stability analysis are performed on the most stable configurations of each size. Lower-lying structures are obtained for (HF)nH2O (n = 5,6) clusters. (HF)7H2O cluster has special ability based on stability analysis. NCI analysis is conducted on the global optimal structure of all size clusters, and it is found that there are obvious hydrogen bonds in the clusters. Hydrogen bonding is an important factor in stabilizing (HF)nH2O (n = 1–9) composite clusters. The studied clusters can be divided into two categories: non-ionic clusters (HF)nH2O (n = 1–5) and ionic clusters (n = 6–9). [ABSTRACT FROM AUTHOR]

The Cu−O−Cu core has been proposed as a potential site for methane oxidation in particulate methane monooxygenase. In this work, we used density functional theory (DFT) to design a mixed‐valent CuIII−O−CuII species from an experimentally known peroxo‐dicopper complex supported by N‐donor ligands containing phenolic groups. We found that the transfer of two‐protons and two‐electrons from phenolic groups to peroxo‐dicopper core takes place, which results to the formation of a bis‐μ‐hydroxo‐dicopper core. The bis‐μ‐hydroxo‐dicopper core converts to a mixed‐valent CuIII−O−CuII core with the removal of a water molecule. The orbital and spin density analyses unravel the mixed‐valent nature of CuIII−O−CuII. We further investigated the reactivity of this mixed‐valent core for aliphatic C−H hydroxylation. Our study unveiled that mixed‐valent CuIII−O−CuII core follows a hydrogen atom transfer mechanism for C−H activation. An in‐situ generated water molecule plays an important role in C−H hydroxylation by acting as a proton transfer bridge between carbon and oxygen. Furthermore, to assess the relevance of a mixed‐valent CuIII−O−CuII core, we investigated aliphatic C−H activation by a symmetrical CuII−O−CuII core. DFT results show that the mixed‐valent CuIII−O−CuII core is more reactive toward the C−H bond than the symmetrical CuII−O−CuII core. [ABSTRACT FROM AUTHOR]

Boron‐based compounds such as frustrated Lewis pairs and borylenes that mimic transition‐metal(TM)‐like reactivity have attracted significant interest in recent years. This work examines the reactivity of boron oxide (B2O3) towards dioxygen for methane activation. Density functional theory in combination with orbital analysis were utilized to derive mechanistic pathways for methane‐to‐formaldehyde conversion over B2O3 in presence of closed‐shell singlet and triplet O2. Multiple pathways were screened on the triplet spin state. Best route via the triplet spin state depicts the interaction of B2O3 with dioxygen (O1=O2) and CH4 at a barrier of 49.8 kcal mol−1, to produce an intermediate having a B−O1−O2H unit and a free CH3 radical, which later react together at a barrier of 57.6 kcal mol−1, to finally yield HCHO. In the singlet spin state, a free CH3 radical does not form instead an intermediate with a B−O1−O2−CH3 unit is found after crossing a barrier of 41.1 kcal mol−1, which further undergoes via a relatively lower barrier of 23.4 kcal mol−1 to yield HCHO. Thus, the singlet pathway is energetically preferred over the triplet one. Orbitals further capture that at singlet and triplet states, methane activation follows a hydride and a hydrogen‐atom‐transfer mechanism, respectively. [ABSTRACT FROM AUTHOR]

Context: The structures of Ag2n-1Sn− (n = 2–11) clusters are obtained by the combination of genetic algorithm (GA) and density functional theory (DFT). All the global minimum structures prefer hollow polyhedral structures, in which S–Ag-S element, triangular Ag3S3 and tetragonal Ag4S4 units present to stabilize the structures. The S atoms in the structures appear in μ3-S or μ4-S form. Adiabatic and vertical electron affinities of the clusters have been obtained, which reveals that they increases as cluster size. Stability analysis shows that Ag9S5− and Ag19S10− have special stability. The HOMO, LUMO orbitals of the clusters are obtained and the orbital components of them are calculated. The HOMO orbitals are mainly from the p orbitals of S atoms, whereas the s, p and d orbitals of Ag atoms contribute much bigger than the p orbitals of S atoms for LUMO orbitals. The orbital delocalization indexes (ODI) of the HOMOs and LUMOs are calculated, and the small ODIs of the HOMOs and LUMOs for n = 4–10 reveal that these orbitals are highly delocalized. By studying the projected density of states and molecular orbitals of Ag9S5− and Ag19S10− clusters, it is found that their molecular orbitals have superatomic properties. Superatomic properties play an important role in stabilizing clusters. Methods: This work used combined genetic algorithm and density functional theory (GA-DFT), and PBE0/Lanl2tz(Ag)/6-311G(d,p)(S) method to optimize the structures. Gaussian 16 program, Gauss view 6.0.16 program and Multiwfn 3.8 code are the softwares used. [ABSTRACT FROM AUTHOR]

The Earth‐Sun Lagrangian point 4 is a meta‐stable location at 1 AU from the Sun, 60° ahead of Earth's orbit. It has an uninterrupted view of the solar photosphere centered on W60, the Earth's nominal magnetic field connection to the Sun. Such a mission on its own would serve as a solar remote sensing observatory that would oversee the entire solar radiation hemisphere with significant relevance for protecting Moon and Mars explorers from radiation exposure. In combination with appropriately planned observatories at L1 and L5, the three spacecraft would provide 300° longitude coverage of photospheric magnetic field structure, and allow continuous viewing of both solar poles, with >3.6° elevation. Ideally, the L4 and L5 missions would orbit the Sun with a 7.2° inclination out of the heliographic equator, 14.5° out of the ecliptic plane. We discuss the impact of extending solar magnetic field observations in both longitude and latitude to improve global solar wind modeling and, with the development of local helioseismology, the potential for long‐term solar activity forecasting. Such a mission would provide a unique opportunity for interplanetary and interstellar dust science. It would significantly add to reliability of operational observations on fast coronal mass ejections directed at Earth and for human Mars explorers on their round‐trip journey. The L4 mission concept is technically feasible, and is scientifically compelling. Plain Language Summary: This work describes the advantages of placing a spacecraft at a point 60° ahead of Earth in its orbit, which offers advantages for viewing areas on the surface of the Sun that hold critical clues about solar ionizing radiation that may affect astronauts on/at the moon or on the way to and from Mars. We describe that a combination of missions ahead and behind the Earth in its orbit would provide additional benefits, even more so if injected in an orbital plane that is tilted by ∼14°. Solar remote sensing observations from these platforms would significantly improve models of the magnetic field and solar wind of the Sun and in the inner solar system, by covering more solar surface area in longitude, but also of the polar regions. This would help us better understand when solar eruptions affect the Earth's magnetosphere. Other benefits, including long‐term advance forecasting of solar activity and the understanding of dust populations in the near‐Sun environment are also discussed. An analysis of launch capabilities shows that such a mission concept, even launching both suggested missions together, is feasible. Key Points: First thorough analysis of advantages of Earth‐Sun L4 location as observation platform, and combination of L4/L5 at moderate inclinationThe L4 view of solar radiation hemisphere is ideal for forecasting/warning Earth‐Moon system and Mars journey of solar energetic particlesCombination of L4/L5 observations would boost inner‐heliosphere solar wind modeling and validation, and long‐term solar activity forecasting [ABSTRACT FROM AUTHOR]

We study observations of a fireball that occurred in Kylmälä, Finland with the aim of determining its Keplerian orbital elements. The fb_entry program is used to determine the fireball's trajectory based on the observations. The orbit is then determined using this trajectory as the input parameters with the Meteor Toolkit software. We successfully determine the fireball's orbit, which appears to be an ordinary near-Earth asteroid orbit. We find that the fireball's semi-major axis is 1.94 AU, which corresponds to the inner edge of the main asteroid belt and gives cause to suspect that the object originated in the main belt and evolved into a NEA due to the effect of the secular v6 resonance. Several related bodies were also identified. [ABSTRACT FROM AUTHOR]

The possibility of the future deployment of tethered satellites has created a need for a preliminary orbit determination method capable of determining whether or not a satellite is tethered to another satellite. Classical preliminary orbit determination methods, which are used for untethered satellites, typically require two or more position vectors along with their respective observation times in order to determine a preliminary orbital element set. However, these conventional methods can't distinguish between an untethered satellite and a tethered one, whose motion is modified due to the presence of a tether force. The use of conventional methods on a satellite which is part of a tethered satellite system will result in the calculation of inaccurate orbital elements. Modifications have been made to the p-iteration preliminary orbit determination method in order to allow for the identification of these tethered satellites. The modifications allow for the calculation of a modified gravitational parameter, which can be used to distinguish between a tethered satellite and an untethered one. This paper applies this modified p-iteration method to the problem of the quick identification of a tethered satellite. The performance of this method is evaluated through scenarios of differing tether lengths, levels of observation error, and orbital eccentricities. Due to the need for the preliminary orbit determination to be achieved quickly, only short time intervals between observations were considered. The manner in which this preliminary orbit information can be used to obtain tether parameters for the subsequent differential correction process is also described. [ABSTRACT FROM AUTHOR]