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At least 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Parity-doublet coherence times in optically trapped polyatomic molecules

Polyatomic molecules provide complex internal structures that are ideal for applications in quantum information science, quantum simulation and precision searches for physics beyond the standard model. A key feature of polyatomic molecules is the presence of parity-doublet states. These structures, which generically arise from the rotational and vibrational degrees of freedom afforded by polyatomic molecules, are a powerful feature to pursue diverse quantum science applications. Linear triatomic molecules contain ℓ-type parity-doublet states in the vibrational bending mode, which are predicted to exhibit robust coherence properties. Here we report optically trapped CaOH molecules prepared in ℓ-type parity-doublet states and realize a bare qubit coherence time of $T$$^{*}_{2}$, which is longer than the 0.36 s lifetime of the bending mode. We suppress differential Stark shifts by cancelling ambient electric fields using molecular spectroscopy and characterize parity-dependent trap shifts, which are found to limit the coherence time. Furthermore, the parity-doublet coherence times achieved in this work are a defining milestone for the use of polyatomic molecules in quantum science.

Quantum information↗
DOE OSTI2026

Understanding polaronic transport in complex oxides by combining precise synthesis and first-principles many-body theory

In complex oxides, charge carriers often couple strongly with lattice vibrations to form polarons–entangled electron–phonon quasiparticles whose transport properties remain difficult to characterize. Experimental access to intrinsic polaronic transport requires ultraclean samples, while theoretical description demands methods beyond low-order perturbation theory. Here, we show a predictive theory–experiment workflow to study polaron transport in complex oxides. Focusing on a prototypical polaronic oxide, anatase TiO 2 , we combine growth of high-quality oxygen-vacancy-doped films using hybrid molecular beam epitaxy with a first-principles electron–phonon diagrammatic Monte-Carlo (FEP-DMC) framework recently developed for accurate polaron predictions. Our films exhibit record-high electron mobility for anatase TiO 2 , in excellent agreement with FEP-DMC calculations conducted prior to experiment, which predict a room-temperature mobility of 45 ± 15 cm −2 V −1 s −1 and a mobility-temperature scaling of μ ∝ T −1.9 ± 0.077 . Microscopic analysis using scanning transmission electron microscopy and x-ray photoelectron spectroscopy reveals the role of oxygen vacancies in modulating transport at lower temperatures. FEP-DMC further provides quantitative insight into polaron formation energy, phonon cloud distribution, lattice distortion around the polaron, and the polaronic contribution to mobility. Together, these results provide a deeper microscopic understanding of large-polaron transport in a complex oxide and provide the blueprint to characterize other polaronic materials.

anatase TiO2↗
DOE OSTI2023

Effects of Autoionizing Resonances on Wave-Packet Dynamics Studied by Time-Resolved Photoelectron Spectroscopy

Here, we report a combined experimental and theoretical study on the effect of autoionizing resonances in time-resolved photoelectron spectroscopy. The coherent excitation of N 2 by ~14.15 eV extreme-ultraviolet photons prepares a superposition of three dominant adjacent vibrational levels (v'=14–16) in the valence b' 1 $Σ^+_u$ state, which are probed by the absorption of two or three near-infrared photons (800 nm). The superposition manifests itself as coherent oscillations in the measured photoelectron spectra. A quantum-mechanical simulation confirms that two autoionizing Rydberg states converging to the excited A 2 Π u and B 2 $Σ^+_u$ $N^+_2$ cores are accessed by the resonant absorption of near-infrared photons. We show that these resonances apply different filters to the observation of the vibrational wave packet, which results in different phases and amplitudes of the oscillating photoelectron signal depending on the nature of the autoionizing resonance. This work clarifies the importance of resonances in time-resolved photoelectron spectroscopy and particularly reveals the phase of vibrational quantum beats as a powerful observable for characterizing the properties of such resonances.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

The Generalized Green’s function Cluster Expansion: A Python package for simulating polarons

We present an efficient implementation of the Generalized Green’s function Cluster Expansion (GGCE), which is a new method for computing the ground-state properties and dynamics of polarons (single electrons coupled to lattice vibrations) in model electron-phonon systems. The GGCE works at arbitrary temperature and is well suited for a variety of electron-phonon couplings, including, but not limited to, site and bond Holstein and Peierls (Su-SchriefferHeeger) couplings, and couplings to multiple phonon modes with different energy scales and coupling strengths. Quick calculations can be performed efficiently on a laptop using solvers from NumPy and SciPy, or in parallel at scale using the PETSc sparse linear solver engine.

36 MATERIALS SCIENCE↗
NASA NTRS1974

Evaluation of experimental methods for determining dynamic stiffness and damping of composite materials

Various methods potentially usable for determining dynamic stiffness and damping of composite materials are reviewed. Of these, the following most widely used techniques are singled out for more detailed discussion: free vibration, pulse propagation, and forced vibration response. To illustrate the usefulness and validity of dynamic property data, their application in dynamic analyses and comparison with measured structural response are described for the following composite-material structures: free-free sandwich beam with glass-epoxy facings, clamped-edge sandwich plate with similar facings, free-end sandwich conical shell with similar facings, and boron-epoxy free plate with layers arranged at various orientations.

Bert, C. W.↗
DOE OSTI2026

Influence of Numerical Modeling Approaches on Damped Behavior of Flexible Beams: Preprint

Composites structures are widely used in aerospace and wind energy applications for their excellent stiffness and strength-to-weight properties. In these structures, structural damping is critical to predict vibration amplitudes, performance, and reliability. Structural damping is of particular interest for slender wings, rotorcraft blades, and wind turbine blades that can exhibit complex vibration phenomena and are frequently modeled with geometrically exact beam theory (GEBT). Standard approaches of stiffness proportional or modal damping merely assign user defined values and cannot predict damping behavior. This work compares stiffness proportional damping to two more advanced damping approaches: modal strain energy and Prony series. The modal strain energy approach uses a sectional analysis tool to calculate the beam stiffness and postprocess internal stresses from GEBT simulations. The internal stresses are then used to calculate modal damping factors. The Prony series is implemented within GEBT to directly model viscoelastic behavior of the composites. These approaches are compared by modeling the evolution of the damping factors of a realistic flexible wind turbine blade with varying rotational speed. Discrepancies between the approaches suggest areas for future modeling development, but differences in nonlinear damping values are less than current uncertainties about the magnitude of structural damping.

17 WIND ENERGY↗
NASA NTRS1987

Optimum vibration control of flexible beams by piezo-electric actuators

The utilization of piezoelectric actuators in controlling the structural vibrations of flexible beams is examined. A Modified Independent Modal Space Control (MIMSC) method is devised to enable the selection of the optimal location, control gains and excitation voltage of the piezoelectric actuators in a way that would minimize the amplitudes of vibrations of beams to which these actuators are bonded, as well as the input control energy necessary to suppress these vibrations. The developed method accounts for the effects that the piezoelectric actuators have on changing the elastic and inertial properties of the flexible beams. Numerical examples are presented to illustrate the application of the developed MIMSC method in minimizing the structural vibrations of beams of different materials when subjected to different loading and end conditions using ceramic or polymeric piezoelectric actuators. The obtained results emphasize the importance of the devised method in designing more realistic active control systems for flexible beams, in particular, and large flexible structures in general.

Baz, A.↗
NASA NTRS1988

Optimum vibration control of flexible beams by piezo-electric actuators

The utilization of piezoelectric actuators in controlling the structural vibrations of flexible beams is examined. A Modified Independent Modal Space Control (MIMSC) method is devised to enable the selection of the optimal location, control gains and excitation voltage of the piezoelectric actuators in a way that would minimize the amplitudes of vibrations of beams to which these actuators are bonded, as well as the input control energy necessary to suppress these vibrations. The developed method accounts for the effects that the piezoelectric actuators have on changing the elastic and inertial properties of the flexible beams. Numerical examples are presented to illustrate the application of the developed MIMSC method in minimizing the structural vibrations of beams of different materials when subjected to different loading and end conditions using ceramic or polymeric piezoelectric actuators. The obtained results emphasize the importance of the devised method in designing more realistic active control systems for flexible beams, in particular, and large flexible structures in general.

Baz, A.↗
DOE OSTI2025

Quantitative Determination of Electronic Effects in Free Radicals through Open-Shell Hammett Substituent Constants

Hammett substituent constants (σ), which quantify the electronic effects of functional groups, are widely used for predicting the properties of organic compounds and investigating reaction mechanisms. While these values have been obtained for a wide range of closed-shell substituents, measurements of analogous values for open-shell substituents are rare due to challenges associated with their short lifetimes. Here, in this report, we developed a combined experimental and computational approach for quantifying the electronic properties of open-shell substituents based on changes in nitrile vibrational frequencies (ν(C≡N)). By coupling pulse radiolysis and time-resolved infrared spectroscopy (PR-TRIR), we measured ν(C≡N) IR bands of 30 para - and meta -substituted benzonitriles bearing C-, N-, and S-centered radicals. A linear scaling relationship was obtained between these experimental values and values obtained from DFT calculations. Using these computed values, two different Hammett constants, σ m , and σ p + , were determined for a series of C-, N-, O-, S-, Si-, and B-centered radicals. The differences between σm and σp+ values enable the separate evaluation of inductive and resonance effects in these open-shell substituents. The results suggest that there are three classes of radicals: one is electron withdrawing (σ m , σ p + > 0), one is electron donating (σm, σp+ < 0), and one is inductively withdrawing but resonance donating (σ m > 0, σ p + < 0). Our study represents a general approach to the analysis of the electronic properties of open-shell species and has potential applications in a wide range of molecular processes involving free radical intermediates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2019

Ocean Color Instrument Integration and Testing

This paper describes the plans, flows, key facilities, components and equipment necessary to fully integrate, functionally test, qualify and calibrate the Ocean Color Instrument (OCI) on the Plankton, Aerosols, Clouds, and oceans Ecosystem (PACE) observatory. PACE is currently in the design phase of mission development. It is scheduled to launch in 2022, extending and improving NASA's twenty-year record of satellite observations of global ocean biology, aerosols and clouds. PACE will advance the assessment of ocean health by measuring the distribution of phytoplankton, which are small plants and algae that sustain the marine food web. It will also continue systematic records of key atmospheric variables associated with air quality and the Earth's climate. PACE's primary sensor, the OCI, is a highly advanced optical spectrometer that will be used to measure properties of light over portions of the electromagnetic spectrum. It will enable continuous measurement of light at finer wavelength resolution than previous NASA satellite sensors, extending key system ocean color data records for climate studies. The color of the ocean is determined by the interaction of sunlight with substances or particles present in seawater such as chlorophyll. By monitoring global phytoplankton distribution and abundance with unprecedented detail, the OCI will contribute to a better understanding of the complex systems that drive ocean ecology and it's impacts on global fisheries. This paper will focus on the Integration and Test (I&T) activities for OCI while it is at the NASA Goddard Space Flight Center. The OCI integration consists of assembly and alignment of the rotating telescope, electronics box integration, fixed deck assembly integration, thermal systems integration and the final assembly and testing. This I&T phase will be followed by the OCI calibration and characterization, environmental tests which include electromagnetic interference (EMI)/electromagnetic compatibility (EMC), vibration with sine sweep, acoustics, shock, thermal balance, thermal vacuum, mass properties and center of gravity. This paper will briefly discuss OCI shipment and delivery to the spacecraft vendor for observatory level I&T as well as some launch preparation activities.

Petro, Susanna↗
NASA NTRS1997

Dibromine Monoxide, Br2O: The Rotational Spectrum and Molecular Properties

The rotational spectra of (79)Br2O, (79)BrO(81)Br, and Br2O in their ground vibrational states as well as (79)BrO(81)Br in its v (sub 2) = 1 state have been studied in selected regions between 90 and 523 GHz. Transitions involving a large range of quantum numbers, 6 less than or equal to J less than or equal to 123 and 0 less than or equal to K (sub a) less than or equal to 12, have been observed permitting precise rotational and a large set of centrifugal distortion constants to be determined. All isotopic species as well as the excited state data were fit simultaneously. Ground-state effective and average structural parameters as well as an estimate of the equilibrium structure have been derived. The quartic distortion constants were used for a calculation of the harmonic force field. The complete quadrupole tensor has been determined. Its diagonalization reveals a largely covalent BrO bond with little pi-bonding. The derived properties of Br2O are compared with those of related compounds such as Cl2O, HOBR, and HOCl.

Mueller, Holger S. P.↗
NASA NTRS2010

High-Temperature Modal Survey of a Hot-Structure Control Surface

Ground vibration tests or modal surveys are routinely conducted for supporting flutter analysis for subsonic and supersonic vehicles; however, for hypersonic vehicle applications, thermoelastic vibration testing techniques are not well established and are not routinely performed for supporting hypersonic flutter analysis. New high-temperature material systems, fabrication technologies and high-temperature sensors expand the opportunities to develop advanced techniques for performing ground vibration tests at elevated temperatures. High-temperature materials have the unique property of increasing in stiffness when heated. When these materials are incorporated into a hot-structure, which includes metallic components that decrease in stiffness with increasing temperature, the interaction between the two materials systems needs to be understood because that interaction could ultimately affect the hypersonic flutter analysis. Performing a high-temperature modal survey will expand the research database for hypersonics and will help build upon the understanding of the dual material interaction. This paper will discuss the vibration testing of the Carbon-Silicon Carbide Ruddervator Subcomponent Test Article which is a truncated version of the full-scale X-37 hot-structure control surface. In order to define the modal characteristics of the test article during the elevated-temperature modal survey, two series of room-temperature modal test configurations had to be performed. The room-temperature test series included one with the test article suspended from a bungee cord (free-free) and the second with it mounted on the strongback (fixed boundary condition) in NASA Dryden's Flight Loads Lab large nitrogen test chamber.

Spivey, Natalie Dawn↗
DOE OSTI2021

Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations

Linear scaling relationships (LSRs) and Brønsted–Evans–Polanyi (BEP) or transition-state scaling (TSS) relations aid with the prediction of electronic energies. However, temperature effects and pre-exponentials are often taken as constants across metal surfaces or a homologous series. Vibrational scaling relationships (VSRs) offer a way to determine such parameters. Transition-state VSRs (TSVSRs) between local minima and transition states of AH X (A = C, N, O) surface diffusions correlate with BEP relations and broaden to thermochemical property scaling. Using density functional theory, we extend TSVSRs to AHX dehydrogenation reactions on transition-metal surfaces, relating vibrational modes of local minima to transition states. We first predict the slopes of the TSS relations by incorporating bond angles using the Slater–Koster structure factors and hybridization through crystal orbital overlap population analysis and energy overlap integrals between adsorbates and metal surfaces. Additionally, we uncover universal thermochemical property scaling, enabling the estimation of entropies and temperature corrections to enthalpies across a homologous series. Here, we demonstrate both significant vibrational corrections in reactions with low intrinsic electronic barriers and considerable variation in the pre-exponential of a simple dehydrogenation reaction across metals and AH X adsorbates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

New Nonreactive Force Field for Accurate Molecular Dynamics Simulations of TATB at Extreme Conditions

Insensitive high explosives based on TATB (1,3,5-triamino-2,4,6-trinitrobenzene) are needed in applications when safety is of paramount importance, but the basic material properties that give rise to its insensitivity are not fully understood. Molecular dynamics modeling using empirical force fields (FFs) has been the main route to characterize many complicated dynamical properties of TATB single crystal, but these FFs have not been comprehensively tested at extreme conditions typical of detonation. We collect a benchmark data set of (quasi)static TATB physical properties as determined by experiments and electronic structure calculations and apply this data set to validate four existing TATB FFs along with a new TATB FF that we develop here and denote as the CEA-LLNL-Missouri (CLM) FF. Benchmark data include vibrational spectra, the TATB crystal temperature–pressure–volume equation of state and lattice parameters, properties of TATB crystal polymorphs and transitions to the gaseous and liquid states, dimer energy landscapes, the pressure-dependent elastic tensor, and the energy landscape for inelastic deformation via sliding of TATB crystal layers. As a general assessment, we find that the two existing nonreactive FFs are more accurate in describing TATB’s physical properties compared to the two variants of the ReaxFF reactive FF considered. The new CLM FF is found to consistently yield similar or better agreement with experiments and electronic structure theory than any of the existing FF models, and it presents a distinct improvement in accurately modeling TATB elasticity and equation of state. So this work is expected to help improve the accuracy of FF-based modeling of complicated dynamic responses that ultimately govern the safety and performance characteristics of this material.

36 MATERIALS SCIENCE↗
DOE OSTI2025

AI-powered exploration of molecular vibrations, phonons, and spectroscopy

The vibrational dynamics of molecules and solids play a critical role in defining material properties, particularly their thermal behaviors. However, theoretical calculations of these dynamics are often computationally intensive, while experimental approaches can be technically complex and resource-demanding. Recent advancements in data-driven artificial intelligence (AI) methodologies have substantially enhanced the efficiency of these studies. This review explores the latest progress in AI-driven methods for investigating atomic vibrations, emphasizing their role in accelerating computations and enabling rapid predictions of lattice dynamics, phonon behaviors, molecular dynamics, and vibrational spectra. Key developments are discussed, including advancements in databases, structural representations, machine-learning interatomic potentials, graph neural networks, and other emerging approaches. Compared to traditional techniques, AI methods exhibit transformative potential, dramatically improving the efficiency and scope of research in materials science. The review concludes by highlighting the promising future of AI-driven innovations in the study of atomic vibrations.

Han, Bowen [Oak Ridge National Laboratory (ORNL), ↗
DOE OSTI2023

Analytical harmonic vibrational frequencies with VV10-containing density functionals: Theory, efficient implementation, and benchmark assessments

VV10 is a powerful nonlocal density functional for long-range correlation that is used to include dispersion effects in many modern density functionals, such as the meta-generalized gradient approximation (mGGA), B97M-V, the hybrid GGA, ωB97X-V, and the hybrid mGGA, ωB97M-V. While energies and analytical gradients for VV10 are already widely available, this study reports the first derivation and efficient implementation of the analytical second derivatives of the VV10 energy. The additional compute cost of the VV10 contributions to analytical frequencies is shown to be small in all but the smallest basis sets for recommended grid sizes. Here, this study also reports the assessment of VV10-containing functionals for predicting harmonic frequencies using the analytical second derivative code. The contribution of VV10 to simulating harmonic frequencies is shown to be small for small molecules but important for systems where weak interactions are important, such as water clusters. In the latter cases, B97M-V, ωB97M-V, and ωB97X-V perform very well. The convergence of frequencies with respect to the grid size and atomic orbital basis set size is studied, and recommendations are reported. Finally, scaling factors to allow comparison of scaled harmonic frequencies with experimental fundamental frequencies and to predict zero-point vibrational energy are presented for some recently developed functionals (including r2SCAN, B97M-V, ωB97X-V, M06-SX, and ωB97M-V).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗