Dominant Configurations Research Articles

Praktik Blok Maskulin di Kalangan Laki-Laki Vegetarian dan Vegan di Kota Bandung

This study explores the experiences of vegetarian men in the context of a meat-based food culture strongly associated with hegemonic masculinity. The aim is to uncover how vegetarian men navigate the dominant configurations of masculinity in food choices and how they resist these practices. Using a qualitative method with a phenomenological approach, the study provides an in-depth explanation of the experiences of vegetarian men in Bandung, chosen due to the presence of a vegetarian lifestyle community in the city. The study is grounded in the theories of hegemonic masculinity and masculine bloc. The findings reveal that vegetarian men challenge hegemonic masculinity through the practice of masculinity hybridization, an innovative form of power that still supports male authority. The study also finds that this hybridization practice reproduces patriarchal masculine culture, highlighting the perpetuation of this culture even amidst resistance to hegemonic masculinity.Keywords : hegemonic masculinity, vegetarian men, masculinity hybridization, food consumption, patriarchal culture

A qubit-efficient variational selected configuration-interaction method

Abstract Finding the ground-state energy of molecules is an important and challenging computational problem for which quantum computing can potentially find efficient solutions. The variational quantum eigensolver (VQE) is a quantum algorithm that tackles the molecular groundstate problem and is regarded as one of the flagships of quantum computing. Yet, to date, only very small molecules were computed via VQE, due to high noise levels in current quantum devices. Here we present an alternative variational quantum scheme that requires significantly less qubits than VQE. The reduction in the qubit number allows for shallower circuits to be sufficient, rendering the method more resistant to noise. The proposed algorithm, termed variational quantum selected-configuration-interaction (VQ-SCI), is based on: (a) representing the target groundstate as a superposition of Slater determinant configurations, encoded directly upon the quantum computational basis states; and (b) selecting a-priory only the most dominant configurations. This is demonstrated through a set of groundstate calculations of the H2, LiH, BeH2, H2O, NH3 and C2H4 molecules in the sto-3g basis set, performed on IBM quantum devices. We show that the VQ-SCI reaches the full configuration interaction energy within chemical accuracy using the lowest number of qubits reported to date. Moreover, when the SCI matrix is generated ‘on the fly’, the VQ-SCI requires exponentially less memory than classical SCI methods. This offers a potential remedy to a severe memory bottleneck problem in classical SCI calculations. Finally, the proposed scheme is general and can be straightforwardly applied for finding the groundstate of any Hermitian matrix, outside the chemical context.

Oxidation behavior of Fe-Ni Invar alloy under high pressure: A ReaxFF molecular dynamics study

The Fe-Ni Invar alloy is often employed under extreme conditions such as high temperatures, high pressures, and corrosive environments, making it susceptible to oxidation and subsequent failure. Hence, a thorough understanding of its oxidation behavior is crucial. We performed ReaxFF-based molecular dynamics (MD) simulations to study the oxidation behaviour of Fe-Ni Invar alloy at the atomic scale under extreme conditions. The initial stage of oxidation involves the preferential adsorption and dissociation of O2, demonstrating its surface-site selectivity. The initial oxidation kinetics follows a logarithmic law, and the whole oxidation process results in dominant low-coordinated clusters configurations in the oxide film. Simultaneously, Fe atoms tend to donate more electrons to O atoms than Ni atoms. Moreover, the O2 consumption rate were found to increase with pressure and amorphous oxides formed more readily under high pressure. Our results indicate that adjusting the pressure may enhance the oxidation resistance of the Fe-Ni alloy, which is significant for the design and application of alloys in extreme conditions.

Bound and resonance states of highly charged H‐ and He‐like ions under weakly coupled plasma environment

AbstractThe position of bound () states as well as doubly excited resonance , () states of symmetry has been determined for highly charged He‐like ions (, , , , , and Ar16+) along with their respective one‐electron thresholds (, , and ) under weakly coupled plasma environment. These particular ions and their respective charge states are selected due to their frequent occurrence in astrophysical and laboratory plasmas. Ritz variational method with multi‐exponent explicitly correlated Hylleraas type basis and pure‐exponential basis set are adopted for tackling He‐ and H‐like ions, respectively. The resonance width of a few low‐lying resonance states is determined using the stabilization method under different plasma conditions. Ionization potential depression is noted for both the bound and resonance states of the plasma‐embedded ions. It is evident that the width (or the lifetime) of the considered resonance states originating from different dominant configurations follows different patterns w.r.t. the plasma screening length.

Capturing low-concentration benzene: Design and mechanism of high-performance Cu1-Ox,Ny-C single-atom adsorbents

Common adsorbents, such as active carbons, zeolites, and metal–organic frameworks (MOFs), struggle to capture low concentrations of benzene. Single-atom adsorbents (SAAs), boasting exceptional atomic utilization efficiency and precisely tailored electronic structures, offer a promising solution. This study first designed Cu1-Ox,Ny-C SAAs and explored their enhanced benzene adsorption through density functional theory (DFT). Particularly, a crucial link between the SA coordination configuration and its affinity for benzene was established. Next, Cu1-Ox,Ny-C was synthesized from the MOF MIL-101(Cr) and extensively characterized using high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) and X-ray absorption fine structure (XAFS) spectroscopy, etc. to determine the coordination configuration of Cu single atoms. Finally, a thorough evaluation of the Cu1-Ox,Ny-C’ capacity and stability was conducted. Theoretical analysis revealed that Cu single atoms within the Ox,Ny-C matrix act as the primary adsorption sites for benzene. Notably, O and N atoms work synergistically: oxygen atoms promote adsorption, while nitrogen atoms mainly stabilize single-atom sites. Cu1-Ox,Ny-C was successfully synthesized, and characterization revealed that Cu1-O2,N2(trans)-C and Cu1-O3,N1-C were the dominant coordination configurations. Remarkably, despite a fourfold decrease in specific surface area compared to MIL-101(Cr), Cu1-Ox,Ny-C exhibited a threefold increase in chemisorption capacity for low-concentration benzene. Moreover, it exhibits excellent resistance to H2O and can be effectively reused. This study demonstrates a valuable strategy for designing and creating highly efficient SAAs for capturing low concentrations of benzene.

Unpredictable Dynamic Behaviour of Ruthenium Chelate Pyrrole Derivatives.

Reaction of [Ru(H)2(CO)(PPh3)3] 1 with an equimolar amount of pyrrole-2-carboxylic acid (H2L1) leads to the homoleptic chelate derivative k2(O,O)-[RuH(CO)(HL1)(PPh3)2] 2. Prolonged acetonitrile refluxing promotes an unusual k2(O,O)- → k2(N,O)- dynamic chelate conversion, forming a neutral, stable, air- and moisture- insensitive, solvento-species k2(N,O)-[Ru(MeCN)(CO)(L1)(PPh3)2] 3. Analogously, reaction of 1 with the pyrrole-2-carboxyaldehyde (HL2) affords k2(N,O)-[RuH(CO)(HL2)(PPh3)2] 4, 5, as a couple of functional isomers. Optimized reaction conditions such as temperature and solvent polarity allow the isolation of dominant configurations. Structure 5 is a pyrrolide Ru-carbaldehyde, obtained from cyclization of the pendant CHO function, whereas species 4 can be viewed as an ethanoyl-conjugated Ru-pyrrole. Derivatives 3-5 were characterized by single crystal X-ray diffraction, ESI-Ms, IR, and NMR spectroscopy, indicating distinct features for the Ru-bonded pyrrolyl groups. DFT computational results, coplanarity, bond equalization, and electron delocalization along the fused five-membered rings support aromatic features. In accordance with the antisymbiotic trans-influence, both the isolated isomers 4 and 5 disclose CO ligands opposite to N- or O-anionic groups. The quantitative Mayer bond order evidences a stabilizing backbonding effect. Antibacterial and antifungal trials on Gram-positive (Staphylococcus aureus), Gram-negative (Escherichia coli), and Candida albicans were further carried out.

Exploring the Situational Contexts of Traditional Bullying Perpetration: A Social Bonding Theory Perspective

ABSTRACT Utilizing data from the 2022 Minnesota Student Survey (N = 131, 751), this study employs conjunctive analysis of case configurations to explore traditional adolescent bullying perpetration from a social bonding perspective. Measures of attachment, commitment, belief, and involvement are used to create contextual profiles of traditional bullying perpetration, which are examined to improve our empirical understanding of a) the extent to which traditional bullying perpetration clusters within a small subset of dominant situational profiles; b) the dominant profiles most (and least) likely lead to bullying perpetration; and c) the social bonding theory concepts that predict bullying perpetration across dominant case configurations.

Dominant nucleon-pair configurations in low-lying states of deformed nuclei

Dominant nucleon-pair configurations in low-lying states of deformed nuclei

Unraveling the Enantiomeric Distribution of Glycosidically Bound Linalool in Teas (Camellia sinensis) and Their Acidolysis Characteristics and Pyrolysis Mechanism.

Glycosidically bound linalool plays important roles in the formation of excellent tea flavor, while their enantiomeric distribution in teas and the actual transformations with free linalool are still unclear. In this study, a novel chiral ultrahigh performance liquid chromatography-mass spectrometry/mass spectrometry approach to directly analyze linalyl-β-primeveroside and linalyl-β-d-glucopyranoside enantiomers in teas was established and then applied in 30 tea samples. A close transformation relationship existed between the two states of linalool for their consistent dominant configurations (most S-form) and corresponding distribution trend in most teas (r up to 0.81). The acidolysis characterization indicated that free linalool might be slowly released from linalyl-β-primeveroside with stable enantiomeric ratios during long-term withering of white tea in a weakly acidic environment, along with other isomerized products, e.g., geraniol, nerol, α-terpineol, etc. Furthermore, a novel online thermal desorption-gas chromatography-mass spectrometry approach was established to simulate the pyrolysis releasing of linalyl-β-primeveroside during tea processing. Interestingly, free linalool was not the selected pyrolysis product of linalyl-β-primeveroside but rather trans/cis-2,6-dimethyl-2,6-octadiene during the high-fire roasting or baking step of oolong and green teas. The identification of above high-fire chemical marks presented great potential to scientifically evaluate the proper thermal conditions in the practical production of tea.

Causality between streaks and bursts in wall-bounded turbulence

We use an information-theoretic method, referred to as information flux, to quantify the causal relationships between streaks and bursts in a non-intrusive manner. Within this framework, causality is quantified as the flux of Shannon information from the present of the quantities of interest to their future. We also use the so-called information leak to measure the information that is not accounted for due to unobserved variables. We investigate data from a direct numerical simulation of turbulent channel flow at the friction Reynolds number Re τ ≈ 180. The spatial distribution of causality is investigated as two time scales based on 50% value of the information leak and maximum of the normalized cross-induced information flux. It is found that the most causal spatial configuration for streaks and bursts is always streamwise-aligned. Furthermore, four dominant causal spatial configurations between streaks and bursts are identified. At the short time scale around 10 viscous units (when information flux is 50%), streaks and bursts have comparable causality to one another. At the longer time scale (corresponding to the maximum cross-induced causality), there is greater causality from streaks to bursts.

Comprehensive comparison of aroma profiles and chiral free and glycosidically bound volatiles in Fujian and Yunnan white teas

The Fujian and Yunnan provinces in China are the most representative origins of white tea. However, the key differences in the chemical constituents of the two white teas have rarely been revealed. In this study, a comprehensive comparison of the aroma profiles, chiral volatiles, and glycosidically bound volatiles (GBVs) in Fujian and Yunnan white teas was performed, and 174 volatiles and 28 enantiomers, including 22 volatiles and six GBVs, were identified. Linalool, linalyl-β-primeveroside (LinPrim), and α-terpineol presented the opposite dominant configurations in Fujian and Yunnan white teas, and the chiral GBVs were firstly quantified with significant differences in the contents of R-LinPrim and β-d-glucopyranosides of (2R, 5R)-linalool oxide A and (2R, 5S)-linalool oxide B. Moreover, discrimination functions for Fujian and Yunnan white teas were created using nine key variables with excellent reliability and efficiency. These results provide a new method for objectively distinguishing authentic white teas according to geographical origin.

Characteristics and control factors of tectonic fractures of ultra-deep tight sandstone: Case study of the Lower Cretaceous reservoir in Bozi-Dabei area, Kuqa Depression, Tarim Basin, China

The Bozi-Dabei area in the Kuqa Depression host high-quality reservoirs in the Bashijiqike Formation and Baxigai Formation sandstones of the Lower Cretaceous, in which reservoirs yield significant industrial gas flow despite being situated at a considerable burial depth of 8200 m. The geological history of the target formation involves multiple phases of tectonic movements, resulting in the development of multi-genetic fractures that enhance the reservoir's storage and seepage capacity. Based on the results of the drilling core, field profile survey, imaging logging, and experimental analysis, this study presents an analysis of fractures in the Lower Cretaceous dense sandstone reservoir of the Bozi-Dabei area, andclarifies the characteristics and controlling factors of the multi-genesis and multi-period fractures. Additionally, it proposes an effective fracture development model that accounts for geo-stress control. In the Bozi-Dabei area, the prevailing high extrusion stress environment has led to the development of predominantly regional tectonic fractures and fault-related fractures, with relatively gentle deformation-related fractures. The results of a combination of multi-attribute data determination techniques, including fracture filling, inter-cutting relationship, fracture filling isotope, inclusions, and cathode luminescence tests, this study reveals that the reservoir fractures have experienced three major periods of tectonic movement. The regional tectonic fracture development is mainly controlled by stratigraphic lithology and thickness, while the proximity influences fault co-derived fractures to the fault and the relative positions of the upper and lower plates of the fault. The shift in the direction of the late horizontal maximum principal stress leads to the opening or closing of early fractures under different conditions in the Bozi-Dabei area, consequently affecting the degree of fracture opening and effectiveness. Notably, when the horizontal maximum principal stress is deflected to intersect with early fractures at a smaller angle or even superimpose, the fracture effectiveness of the related group system in the deflection direction improves, resulting in an overall coordination. The distribution characteristics of the fracture system in this highly productive reservoir are the result of dominant configurations from multi-phases of geological activities.

Molecular Geometry and Electronic Structure of Copper Corroles.

Copper corroles are known for their unique multiconfigurational electronic structures in the ground state, which arise from the transfer of electrons from the π orbitals of the corrole to the d-orbital of copper. While density functional theory (DFT) provides reasonably good molecular geometries, the determination of the ground spin state and the associated energetics is heavily influenced by functional choice, particularly the percentage of the Hartree-Fock exchange. Using extended multireference perturbation theory methods (XMS-CASPT2), the functional choice can be assessed. The molecular geometries and electronic structures of both the unsubstituted and the meso-triphenyl copper corroles were investigated. A minimal active space was employed for structural characterization, while larger active spaces are required to examine the electronic structure. The XMS-CASPT2 investigations conclusively identify the ground electronic state as a multiconfigurational singlet (S0) with three dominant electronic configurations in its lowest energy and characteristic saddled structure. In contrast, the planar geometry corresponds to the triplet state (T0), which is approximately 5 kcal/mol higher in energy compared to the S0 state for both the bare and substituted copper corroles. Notably, the planarity of the T0 geometry is reduced in the substituted corrole compared with that in the unsubstituted one. By analyzing the potential energy surface (PES) between the S0 and T0 geometries using XMS-CASPT2, the multiconfigurational electronic structure is shown to transition toward a single electron configuration as the saddling angle decreases (i.e., as one approaches the planar geometry). Despite the ability of the functionals to reproduce the minimum energy structures, only the TPSSh-D3 PES is reasonably close to the XMS-CASPT2 surface. Significant deviations along the PES are observed with other functionals.

Stereoselective study of fluoxetine and norfluoxetine across the blood-brain barrier mediated by organic cation transporter 1/3 in rats using an enantioselective UPLC-MS/MS method.

Fluoxetine (FLT) is a widely used antidepressant in clinical practice, which can be metabolized into active norfluoxetine (NFLT) in vivo. The stereoselectivity of FLT and NFLT enantiomers across the blood-brain barrier (BBB) is still to be clarified. In this study, accurate and reliable UPLC-MS/MS enantioselective analysis was established in rat plasma and brain. The characteristics of FLT and NFLT enantiomers across the BBB were studied by chemical knockout of rat transporters. We found that the dominant enantiomers of FLT and NFLT were S-FLT and R-NFLT, respectively, both in plasma and in brain. The FLT and NFLT enantiomers showed significant stereoselectivity across the BBB, and S-FLT and S-NFLT were the dominant configurations across the BBB. Chemical knockout of organic cation transporter 1 (OCT1) and OCT3 can affect the ratio of plasma FLT and NFLT enantiomers into the brain, suggesting that OCT1/3 is stereoselective for FLT and NFLT transport across the BBB.

State-selective Charge Exchange in 19.5–100 keV amu−1 O6+ Collision with He and H2

The cross sections of state-selective charge exchange (CX) between highly charged ions and neutrals are important for modeling extreme ultraviolet and soft X-ray emissions in many astrophysical objects with hot plasma impacting cold media. By using cold-target recoil-ion momentum spectroscopy, we measure O6+ CX collisions with He and H2 in the collision energy range of 19.5 to 100 keV amu−1. The relative cross sections of state-selective single CX are reported for electron capture into O5+(1s 2 nl) n = 2, 3, 4, 5, ≥6 and n = 3, 4, 5, ≥6 for He and H2, respectively. With the collision energy increasing to 100 keV amu−1, the main capture channel shifts to higher n for both target species as compared to available theoretical results. We also report state-selective cross sections for double CX with He, where doubly excited states of with being 2s 2 (1S), 2s2p (1P), 2p 2 (1D), and 2p 2 (1S) [symmetric configurations] and 2s3l, 2p3l−2s4l, and 2s5l−2p5l [asymmetric configurations] are distinguished. It is found that the contributions of doubly excited states with asymmetric configurations are dominant and symmetric configurations increasingly come into play with the increase of collision energy. The present results provide experimental benchmarks available for theoretical calculations.

Extreme ultraviolet 4p and 4d excitation spectra in laser-produced Ag plasmas

Experimental and theoretical analyses are reported for the spatiotemporal evolution of extreme ultraviolet spectra in laser-produced silver (Ag) plasmas. The time-resolved spectra were acquired 1.5 mm from the target surface. The 4p and 4d excitations of Ag7+–Ag13+ ions were calculated with the aid of multiconfiguration Hartree-Fock calculations. The spectral line distributions of transitions in the dominant 4p and 4d excitation configurations and their variations with the degree of ionization were analyzed. Complex spectral structures were accurately revealed based on the assumption of a normalized Boltzmann distribution among the excited states and a steady-state collision-radiative model. Experimental peak origins were identified by comparing experimental and simulated spectra. These results will provide data for energy-level structures of highly-charged ions of middle- and high-Z elements and their radiative characteristics in plasmas.

Alkali Halide and MIBC Interaction at Typical Flotation Interfaces in Saline Water as Determined by Molecular Dynamics Simulations

The molecular structure of the liquid–vapor interfaces of aqueous solutions of alkali metal halides and methyl isobutyl carbinol (MIBC, (CH3)2CHCH2COCH3) is determined by using molecular dynamics simulations with polarizable force fields for the first time. The salts are chlorides, and iodides, some of which are found in raw and partially desalinated seawater increasingly used in flotation operations in regions affected by severe and prolonged drought. The density profiles at the interfaces show that all ions prefer the interface; however, with MIBC, non-polarizable ions, generally small ones, are increasingly pushed into the liquid bulk. A few ions of comparatively less ionic NaCl than KCl and CsCl, persist at the interface, consistent with spectroscopy observations. On the other hand, strongly polarizable ions such as I− always share the interface with MIBC. In the presence of chlorides, the frother chains at the interface stretch slightly more toward vapor than in freshwater; however, in the presence of iodides, the chains stretch so much that they become orthogonal to the interface, giving rise to a well-packed monolayer, which is the most effective configuration. The dominant water configurations at the interface are double donor and single donor, with hydrogen atoms pointing toward the liquid, consistent with studies with sum-frequency generation experiments and extensive ab initio simulations. This picture changes radically in the presence of MIBC and salts. Depending on the halide and MIBC concentration, the different molecular configurations at the interface lead to very different surface tensions. The structure and properties of these new salt-rich interfaces and their impact on the location and arrangement of frother molecules should serve the flotation practitioner, especially in the search for the best frother and dosing in poor-quality water.

Challenging war traditions: humanitarian discourse and the nuclear prohibition treaty

Abstract This article interrogates the humanitarian discourse and the emergence of the new Treaty on the Prohibition of Nuclear Weapons (TPNW). Often acknowledged as decisive for adopting the TPNW, the humanitarian discourse is considered vital to stigmatizing nuclear weapons and their purported deterrence value. However, the literature has not thoroughly examined the mechanisms through which speaking in humanitarian terms enabled proponents of the TPNW to exercise agency, failing to appreciate the complex discursive practices sustaining power relations in nuclear politics. This article introduces a theoretical framework that can help us make sense of these complexities, while illuminating additional ways through which the humanitarian discourse contributed to the TPNW. Using a feminist post-structuralist lens, I argue that the humanitarian discourse enabled small and middle-power states to challenge war traditions that sustain dominant configurations of power in nuclear politics. Upon speaking in humanitarian terms, these states destabilized the ongoing reiteration of the protector/protected dichotomy that has placed non-nuclear states in a position of subordination. The article draws attention to how dominant assumptions of the masculine and feminine shape global politics, while advancing theoretical tools to help us grasp and seize possibilities for policy innovation and change.

Oscillator strengths and interstate transition energies involving [formula omitted] and [formula omitted] states of the Li atom

We report high accuracy calculations of the ground and excited doublet S and P states of lithium atom. Overall, 24 states corresponding to dominant electronic configurations 1s2ns and 1s2np (n=2,…,13) are considered in the framework of the Ritz variational method. The nonrelativistic wave function of each of these states is generated in an independent calculation by expanding it in terms of a large number (K=11,000−17,000) of all-electron explicitly correlated Gaussian functions (ECG) whose nonlinear parameters are extensively optimized with a procedure that employs analytic energy gradient determined with respect to these parameters. The Hamiltonian used in the calculations explicitly depends on the mass of the nucleus. The leading relativistic and quantum electrodynamics (QED) corrections to the energy levels are subsequently computed using the perturbation-theory approach and the variational nonrelativistic wave functions as the zeroth-order functions. As these functions are generated in the finite-nuclear-mass (FNM) calculations, the energy corrections include the nuclear recoil effects. The obtained energy levels allow us to determine highly accurate interstate transition frequencies for both the naturally occurring stable lithium isotopes, 6Li and 7Li, and the lithium atom with an infinitely heavy nucleus, ∞Li. The nonrelativistic wave functions are used to compute the transition dipole moments and the corresponding oscillator strengths. These quantities are reported for 144 S–P transitions of each isotope. The data set generated in this work is considerably more accurate and comprehensive than the data available from the previous theoretical calculations. It can be useful in guiding future spectroscopic measurements of the lithium atom.

Coordination configurations of cupric tartrate in electronic industry wastewater

The coordination structure of cupric tartrate (Cu—TA) complex was investigated by ultraviolet—visible (UV–Vis) and liquid chromatography/mass spectrometer (LC–MS) firstly; furthermore, effective coordination configurations and electronic properties of Cu—TA in aqueous solution were systematically revealed by density functional theory (DFT) calculations. Consistently, Job plots show the possible existence of [Cu(TA)] and [Cu(TA)2]2– at 230 and 255 nm based on UV–Vis results. LC–MS results confirm the existence of the single and high coordination complexes [Cu2(TA)2]+, [Cu(TA)2]+ and [Cu2(TA)3(H2O)2(OH)2]2+. DFT calculation results show that carboxylic oxygen and hydroxyl oxygen of tartaric acid (TA) are preferred sites for Cu(II) coordination. [Cu(TA)] (1H, 3H sites O of TA coordinated with Cu(II)), [Cu(TA)2]2– (two 1C, 2H sites O of TA coordinated with Cu(II)), and [Cu(TA)3]4– (three 2H, 3H sites O of TA coordinated with Cu(II)) should be dominant coordination configurations of Cu—TA. The corresponding Gibbs reaction energies are –170.1, –136.2, and –90.2 kJ/mol, respectively.