Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF 4 Molten Salt
Not Available
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
SEARCH · Engineering Papers
Results for “MOLECULAR ION”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
A 9.2-GHz clock transition in a Lu(II) molecular spin qubit arising from a 3,467-MHz hyperfine interaction
Spins in molecules are particularly attractive targets for next-generation quantum technologies, enabling chemically programmable qubits and potential for scale-up via self-assembly. Here, we report observation of one of the largest hyperfine interactions for a molecular system, A iso = 3467±50 MHz, along with an associated clock transition of unprecedented magnitude. This is achieved through chemical control of the degree of s-orbital mixing into the spin-bearing d-orbital associated with a series of spin-½ La(II) and Lu(II) complexes. Increased s-orbital character reduces spin-orbit coupling and enhances the electron-nuclear Fermi contact interaction. Both outcomes are advantageous for quantum applications: the former reduces spin-lattice relaxation, while the latter maximizes the hyperfine interaction that, in turn, generates a 9 gigahertz clock transition, leading to an increase in phase memory time from 1.0±0.4 to 12±1 microseconds for one of the Lu(II) complexes. Furthermore, these findings suggest strategies for development of molecular quantum technologies, akin to trapped ion systems.
36 MATERIALS SCIENCE↗
Identification of key oxidative intermediates and the function of chromium dopants in PKU-8: catalytic dehydrogenation of sec-alcohols with tert-butylhydroperoxide
Catalytic oxidation using green oxidants has played an important role in modern chemical engineering, however the in-situ generated active groups and the related catalytic mechanism need to be further understood. Combined with several measurements, such as isotopic tracers, molecular probes and cycle voltammetry, chromium ions were observed to undergo a Cr 3+ –Cr 2+ –Cr 3+ redox cycle. Simultaneously, t-BuOO* groups are generated in a large quantity and seem to function as the most critical active species to enhance the dehydrogenation of sec-alcohols when using TBHP as oxidant. DFT calculations give an energetically favorable pathway for TBHP activation, agreeing well with the obtained catalytic results. Here, a reaction scheme was finally proposed to interpret the probable mechanistic process.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
The evolution of solvation symmetry and composition in Zn halide aqueous solutions from dilute to extreme concentrations
Valence-to-core X-ray emission spectroscopy is combined with electronic structure theory and molecular dynamics simulations to quantify contact ion pairing in Zn halide aqueous electrolytes.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Identification and characterization of a small-molecule metallophore involved in lanthanide metabolism
Many bacteria secrete metallophores, low-molecular-weight organic compounds that bind ions with high selectivity and affinity, in order to access essential metals from the environment. Previous work has elucidated the structures and biosynthetic machinery of metallophores specific for iron, zinc, nickel, molybdenum, and copper. No physiologically relevant lanthanide-binding metallophore has been discovered despite the knowledge that lanthanide metals (Ln) have been revealed to be essential cofactors for certain alcohol dehydrogenases across a diverse range of phyla. Here, we report the biosynthetic machinery, the structure, and the physiological relevance of a lanthanophore, methylolanthanin. The structure of methylolanthanin exhibits a unique 4-hydroxybenzoate moiety which has not previously been described in other metallophores. We find that production of methylolanthanin is required for normal levels of Ln accumulation in the methylotrophic bacterium Methylobacterium extorquens AM1, while overexpression of the molecule greatly increases bioaccumulation and adsorption. Our results provide a clearer understanding of how Ln-utilizing bacteria sense, scavenge, and store Ln; essential processes in the environment where Ln are poorly bioavailable. More broadly, the identification of this lanthanophore opens doors for study of how biosynthetic gene clusters are repurposed for additional functions and the complex relationship between metal homeostasis and fitness.
Science & Technology - Other Topics↗
Angle-dependent strong-field ionization and fragmentation of carbon dioxide measured using rotational wave packets
In this work, we experimentally study the angle-dependent single ionization of carbon dioxide (CO 2 ) by linearly and circularly polarized pulses. The angle dependence of the ionization probability by linearly polarized pulses extracted from time-domain measurements on an impulsively excited rotational wave packet is compared with data obtained from a direct angle-scan measurement. The results from the measurement with linear and circular polarization are consistent with the adiabatic ionization approximation. Further, we extend the time-domain method to extract the dependence of the asymptotic momentum distribution of fragment ions on the orientation of the molecular axis, and apply it to investigate dissociative double ionization of CO 2 . We show that such measurements can directly test the validity of the axial recoil approximation.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Multidimensional Coherent Spectroscopy of Molecular Polaritons: Langevin Approach
We present a microscopic theory for nonlinear optical spectroscopy of N molecules in an optical cavity. Using the Heisenberg-Langevin equation, an analytical expression is derived for the time- and frequency-resolved signals accounting for arbitrary numbers of vibrational excitations. We identify clear signatures of the polariton-polaron interaction from multidimensional projections of the signal, e.g., pathways and timescales. Cooperative dynamics of cavity polaritons against intramolecular vibrations is revealed, along with a crosstalk between long-range coherence and vibronic coupling that may lead to localization effects. Our results further characterize the polaritonic coherence and the population transfer that is slower.
74 ATOMIC AND MOLECULAR PHYSICS↗
Trapping Electrons in a Room-Temperature Microwave Paul Trap
Not Available
74 ATOMIC AND MOLECULAR PHYSICS↗
A dynamic microbial sulfur cycle in a serpentinizing continental ophiolite
Summary Serpentinization is the hydration and oxidation of ultramafic rock, which occurs as oceanic lithosphere is emplaced onto continental margins (ophiolites), and along the seafloor as faulting exposes this mantle‐derived material to circulating hydrothermal fluids. This process leads to distinctive fluid chemistries as molecular hydrogen (H 2 ) and hydroxyl ions (OH − ) are produced and reduced carbon compounds are mobilized. Serpentinizing ophiolites also serve as a vector to transport sulfur compounds from the seafloor onto the continents. We investigated hyperalkaline, sulfur‐rich, brackish groundwater in a serpentinizing continental ophiolite to elucidate the role of sulfur compounds in fuelling in situ microbial activities. Here we illustrate that key sulfur‐cycling taxa, including Dethiobacter , Desulfitispora and ‘ Desulforudis ’, persist throughout this extreme environment. Biologically catalysed redox reactions involving sulfate, sulfide and intermediate sulfur compounds are thermodynamically favourable in the groundwater, which indicates they may be vital to sustaining life in these characteristically oxidant‐ and energy‐limited systems. Furthermore, metagenomic and metatranscriptomic analyses reveal a complex network involving sulfate reduction, sulfide oxidation and thiosulfate reactions. Our findings highlight the importance of the complete inorganic sulfur cycle in serpentinizing fluids and suggest sulfur biogeochemistry provides a key link between terrestrial serpentinizing ecosystems and their submarine heritage.
Sabuda, Mary C.↗
Bridging New Observational Capabilities and Process-Level Simulation: Insights into Aerosol Roles in the Earth System
The spatial distribution of ambient aerosol particles significantly impacts aerosol–radiation–cloud interactions, which contribute to the largest uncertainty in global anthropogenic radiative forcing estimations. However, the atmospheric boundary layer and lower free troposphere have not been adequately sampled in terms of spatiotemporal resolution, hindering a comprehensive characterization of various atmospheric processes and impeding our understanding of the Earth system. To address this research data gap, we have leveraged the development of uncrewed aerial systems (UAS) and advanced measurement techniques to obtain mesoscale spatial data on aerosol microphysical and optical properties around the U.S. Southern Great Plains (SGP) atmospheric observatory. Our study also benefits from state-of-the-art laboratory facilities that include three-dimensional molecular imaging techniques enabled by secondary ion mass spectrometry and nanogram-level chemical composition analysis via micronebulization aerosol mass spectrometry. Through our study, we have developed a framework for observation–modeling integration, enabling an examination of how various assumptions about the organic–inorganic components mixing state, inferred from chemical analysis, affect clouds and radiation in observation-constrained model simulations. By integrating observational constraints (derived from offline chemical analysis of the aerosol surface using collected samples) with in situ UAS observations, we have identified a prominent role of organic-enriched nanometer layers located at the surface of aerosol particles in determining profiles of aerosol optical and hygroscopic properties over the SGP observatory. Furthermore, we have improved the agreement between predicted clouds and ground-based cloud lidar measurements. This UAS–model–laboratory integration exemplifies how these new advanced capabilities can significantly enhance our understanding of aerosol–radiation–cloud interactions.
54 ENVIRONMENTAL SCIENCES↗
Recent progress in atomic-scale controlled plasma processing
Atomic-scale control in plasma processing is becoming increasingly critical for fabricating of advanced semiconductor devices, particularly as the industry shifts toward three-dimensional (3D) architectures and high-aspect-ratio (HAR) structures. This review presents a comprehensive overview of recent developments in atomic-scale controlled plasma processes, organized along two key directions: the hierarchical structure of plasma–surface interactions and the generational evolution of atomic layer processing (ALP) technologies. We examined the gas phase, where molecular design enables selective generation of ions and radicals; the boundary layer, where transport phenomena govern species delivery into nanoscale features, and the surface, where temperature-dependent reactions and cyclic processing determine etching selectivity and precision. Building on this foundation, we outline five generations of ALP—from thermal atomic layer deposition to transport-aware, temporally and structurally decoupled processes—highlighting the increasing sophistication of process control. The review further explores the transition from empirical recipe development to science-based, data-driven methodologies. By integrating quantum-chemical modeling, advanced diagnostics, and machine learning, we demonstrated how predictive models can link plasma species composition to process outcomes, enabling autonomous and adaptive control strategies. Finally, this review discusses the broader societal implications of plasma process innovation through the E4 quartet: energy and resource efficiency, environmental sustainability, evolutionary advancement, and educational promotion. These principles guide the development of sustainable and intelligent atomic-scale manufacturing technologies that are not only technically advanced but also socially responsible.
Ishikawa, Kenji [Nagoya Univ. (Japan)] (ORCID:0000↗
Approximate perturbation treatment of H sub 2 super plus.
Perturbation treatment of diatomic hydrogen ion, improving polarized hydrogen-atom treatment by using zero-order wave function
HYDROGEN ION↗
Spontaneous emission lifetimes in the ground electronic states of HD/+/ and H2/+/a
Because of their simplicity, H2(+) and its isotopic species are of particular interest to molecular theorists and experimentalists. If these ions are formed in excited vibrational states under conditions of highly improbable electron-ion recombination or other reactions, spontaneous emission will occur. The present note calculates the (vibrational quantum number, J prime = 0) state lifetimes under spontaneous emission for all 22 excited vibrations of HD(+) and all 19 excited vibrations of H2(+) in their ground electron states. The lifetimes presented in Tables I and III justify the assumption that spontaneous radiative processes are unimportant under certain realizable conditions. When spontaneous radiation plays a role, however, minimum lifetime at intermediate vibrational quantum number could lead to unusual vibrational distribution functions.
Peek, J. M.↗
Studies of clusters in the gas phase and application to an understanding of transitions from gaseous to the surface and condensed state
Studies of the structure, stability, electronic properties, and formation kinetics of small clusters were reviewed which provide information useful in furthering understanding of nucleation processes, liquid state properties, and the nature of surfaces. Using mass spectrometric coupled with various high pressure ion clustering and Stark effect-molecular beam techniques, the details of the primary clustering steps leading to the nucleation of bulk liquid from the vapor were and obtained by direct observation results are presented.
Castleman, A. W., Jr.↗
Molecular dynamics test of the Brownian description of Na(+) motion in water
The present paper provides the results of molecular dynamics calculations on a Na(+) ion in aqueous solution. Attention is given to the sodium-oxygen and sodium-hydrogen radial distribution functions, the velocity autocorrelation function for the Na(+) ion, the autocorrelation function of the force on the stationary ion, and the accuracy of Brownian motion assumptions which are basic to hydrodynamic models of ion dyanmics in solution. It is pointed out that the presented calculations provide accurate data for testing theories of ion dynamics in solution. The conducted tests show that it is feasible to calculate Brownian friction constants for ions in aqueous solutions. It is found that for Na(+) under the considered conditions the Brownian mobility is in error by only 60 percent.
Wilson, M. A.↗
InGaAs/GaAs multiquantum-well electroabsorption modulator with integrated waveguide
A monolithically integrated guided-wave modulator has been realized by using molecular-beam epitaxial regrowth and ion-milling techniques. The guiding and modulating regions consist, respectively, of In-doped GaAs and GaAs/In(0.34)Ga(0.66)As strained-layer multiquantum wells. Modulation is achieved by field-enhanced electroabsorption in the multiquantum wells. The insertion loss of the modulator is 0.9 dB, and the transmission loss in the guides is less than or equal to 1 dB/cm. The temporal response of similar GaAs/InGaAs as-grown photodiodes to pulsed laser excitation is characterized by a rise time of 115 psec.
Das, Utpal↗
Dynamics of charged particles in a Paul radio-frequency quadrupole trap
A molecular-dynamics simulation of hundreds of ions confined in a Paul trap has been performed. The simulation includes the trapped particles' micromotion and interparticle Coulomb interactions. A random walk in velocity was implemented to bring the secular motion to a given temperature which was numerically measured. When the coupling Gamma is large the ions from concentric shells which undergo a quadrupole oscillation at the RF frequency, while the ions within a shell form a 2D hexagonal lattice. Ion clouds at 5 mK show no RF heating for q(z) less than about 0.6, whereas rapid heating is seen for qz = 0.8.
Prestage, J. D.↗
Radiation enhanced dissociation of hydrogen in nuclear rockets
The effect of radiation-induced dissociation of hydrogen gas in nuclear rockets is studied. The dissociation degree is obtained by solving rate equations, which include the fast-ion induced dissociation and ionization of atomic and molecular hydrogens. Analytical formulas are used to estimate a change in the viscosity and the specific impulse. It was found that the fast-ion induced dissociation plays an important role in enhancing the specific impulse for nuclear rocket concepts using hydrogen gas at low pressures (less than 0.1 MPa) and low temperatures (less than 3000 K). It is also shown that the specific impulse is enhanced by mixing helium-3, lithium-6, boron-10, or uranium-235 with hydrogen.
Watanabe, Yoichi↗