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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.

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At least 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Separability of H 2 O molecular potential surfaces in hyperspherical coordinates via adiabatic approximation

An adiabatic scheme for separation of the three-dimensional (3D) nuclear dynamics on the ground electronic Born-Oppenheimer potential energy surface of an H 2 O molecule in hyperspherical coordinates is presented. It is found that the three vibrational modes are weakly coupled and the 3D vibrational wave function can be approximated as a product of three separable functions: one represented by the hyperradius and two by the two hyperangles individually. Additionally, this framework is then used for investigation of the formation and the role of a saddlelike barrier arising in the two hyperspherical angles that is to moderate the OH + H dissociation process. In order to test the validity of the framework, vibrational states with energies up to 19 500 cm -1 are constructed under the assumptions of adiabaticity and separability and compared to full three-dimensional high-precision numerical calculations yielding remarkable correspondence. As a result we present a simple construction scheme for separated molecular vibration states as the first step towards theoretical investigation of laser-driven molecular dynamics of triatomic molecules.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Strong-field nonsequential double photoionization using virtual-detector theory with path summation

We present an ab initio study of the nonsequential strong-field ionization dynamics of a model two-electron atom with helium character. Single- and double-ionization events are characterized and displayed using detector signals extracted at different points in the two-electron two-dimensional space. The double photoelectron momentum distribution is calculated via coherent path-summation over virtual-particle trajectories. A comparison is made between the momentum distributions obtained with the virtual-detector method, the Schrödinger wave function, and the time-dependent surface flux method developed by Tao and Scrinzi [New J. Phys. 14, 013021 (2012)]. Insights into different ionization and electron recollision pathways are gained from detailed virtual-particle tracking and energy-time readouts. Furthermore, this study demonstrates the extension of virtual-detector theory to strong-field multielectron quantum dynamics and highlights the importance of the evolving quantum phase in quasiclassical electron propagation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Supplementary Material for ORNL_AISD-Ex

This dataset provides supplementary material for the previously published dataset ORNL_AISD-Ex (1), which is available at the following website: https://www.osti.gov/biblio/1907919 The dates comprises one compressed folder called ornl_aisd_ex.zip. The compressed folder ornl_aisd_ex.zip contains 1,000 CSV files, each of them titled ornl_aisd_ex_ID.csv, where ID is a number that ranges between 1 and 1,000. The information contained in ornl_aisd_ex_ID.csv corresponds to the information of the molecules compresses inside the ornl_aisd_ex_ID.tar.gz of the dataset ORNL_AISD-Ex. Each row in each .CSV file is associated with a molecule, and the columns contain the following information: 1) molecules ID 2) SMILES string representation 3) DFTB-PE (eV): formation energy 4) first 50 electronic excitation modes 5) oscillators strengths of the first 50 electronic excitation modes The compression of this information into CSV files will allow a more agile extraction and management of information to the users that do not have access to large scale HPC platforms. REFERENCES (1) Lupo Pasini, Massimiliano, Mehta, Kshitij, Yoo, Pilsun, and Irle, Stephan. ORNL_AISD-Ex: Quantum chemical prediction of UV/Vis absorption spectra for over 10 million organic molecules. United States: N. p., 2023. Web. doi:10.13139/OLCF/1907919.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Predicting mesoscale spectral thermal conductivity using advanced deterministic phonon transport techniques

We present a review, demonstration and simulation of phonon transport for the purposes of predicting materials performance at the mesoscale. We focus primarily on the development and implementation of a unified methodology to enable predictive heat transport. We report on the current state of the art as it pertains to deterministic phonon transport methodologies, discussing various topics concerning phonons. In application, we focus on the Self-Adjoint Angular Flux (SAAF) formulation of the Boltzmann transport equation for phonons, and develop the spatial, angular, and material property discretization required to accurately simulate the predictive physics of heat transport in dielectrics. We discuss thermal interfacial resistance and present our formulation of the diffuse mismatch model for simulating phonon interactions at internal boundaries. We have recently developed a deterministic, spectral phonon transport method for predicting effective thermal conductivity ($\kappa_{\textrm{eff}}$), using Bose-Einstein source terms coupled through an average material temperature. In this method, we introduce a closure term to the phonon transport system which acts as a redistribution function for the total energy of the system, and serves as a guide for the amount of non-equilibrium behavior occurring in the system. This method predicts thermal conductivity and equilibrium temperature distributions in homogeneous and heterogeneous materials using data generated by ab initio density functional theory methods. We employ polarization, density of states and full dispersion spectra to resolve thermal conductivity with numerous angular and spatial discretizations. Our implementation utilizes a Richardson iteration on a modified version of the phonon scattering source. The equations associated with this method are solved via a modification of traditional source iteration. We compare the performance of source iteration applied to an existing uncoupled, traditional SAAF method to our new method and comment on the iterative performance of each. We observe ballistic and diffusive phonon scattering as acoustic thickness of the domain changes, and are able to make comparisons between the accuracy and efficiency of both methods.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Nonadiabatic Derivative Couplings through Multiple Franck–Condon Modes Dictate the Energy Gap Law for Near and Short-Wave Infrared Dye Molecules

Near infrared (NIR, 700–1000 nm) and short-wave infrared (SWIR, 1000–2000 nm) dye molecules exhibit significant nonradiative decay rates from the first singlet excited state to the ground state. While these trends can be empirically explained by a simple energy gap law, detailed mechanisms of nearly universal behavior have remained unsettled for many cases. Theoretical and experimental results for two representative NIR/SWIR dye molecules reported here clarify the key mechanism for the observed energy gap law behavior. It is shown that the first derivative nonadiabatic coupling terms serve as major coupling pathways for nonadiabatic decay processes from the first excited singlet state to the ground state for these NIR and SWIR dye molecules and that vibrational modes other than the highest frequency modes also make significant contributions to the rate. Finally, this assessment is corroborated by further theoretical comparison with possible alternative mechanisms of intersystem crossing to triplet states and also by comparison with experimental data for deuterated molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Attosecond Intramolecular Scattering and Vibronic Delays

We study the temporal and vibrational signature of the universal nuclear recoil associated with the electron emission and intramolecular scattering that accompanies the photoelectric effect. We illustrate these phenomena in the photoionization of the CO molecule from the C-1s orbital using an analytical model that reproduces the entangled character of the nuclear and electronic motion in this process. We show that the photoelectron emission delay can be decomposed into its localization and resonant-confinement components. Photoionization by a broadband x-ray pulse results in a coherent vibrational ionic state delayed compared to the classical sudden-photoemission limit.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Ab Initio Polariton Transport Dynamics with the Classical Path Approximation

We present an ab initio framework for simulating polariton transport dynamics based on the classical path approximation (CPA). The quantum dynamics of polariton transport involves simulating many electronic degrees of freedom, making a fully ab initio dynamics simulation computationally expensive. We demonstrate that the CPA, which removes the need for excited-state nuclear gradients, is well-suited for polaritonic systems because collective light–matter coupling leads to vanishing excited-state forces. Benchmark comparisons between CPA and full evaluation of the excited-state forces show excellent agreement for polariton transport results in model light–matter systems such as polariton group velocities and mean-squared displacements. Ab initio simulations of polariton transport using CPA reproduce key physical trends that are observed in experiments with BODIPY molecules. Our work establishes the CPA as a highly efficient tool for ab initio investigations of transport and energy flow in hybrid light–matter systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Ground-State In-Plane Light-Holes in GaAs/AlGaAs Structures [Book Chapter]

We have performed low-temperature magnetoluminescence, far-infrared cyclotron resonance, and magneto-transport measurements on narrow (4.5 nm) GaAs/Al 0.25 Ga 0.75 As single quantum-wells. The ground state in-plane valence band was found to be light and very nonparabolic, i.e., at zone center, the valence band mass is m v ≈ 0. 1 and for E f ≈ 10 meV, m v ≈ 0.25.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Capturing Surface Coverage Effects in Heterogeneous Catalysis

Adsorbate–adsorbate lateral interactions at relevant surface coverages have a significant effect on chemical kinetics, thereby influencing the activity of a heterogeneous catalyst. Coverage-dependent kinetic and thermodynamic parameters therefore must be included in studies of such complex systems to properly predict the turnover frequencies and kinetic trends. Thus, it becomes extremely important to accurately capture the strength of lateral interactions between neighboring species under realistic reaction conditions. In this Perspective, we discuss the various existing computational and experimental methods for determining adspecies coverage and configurational effects. The choice of the tools and methods employed in such studies depends on factors such as time, length scales, computational cost, the presence of solvents, and reaction conditions. The applications of each method and the respective challenges are also discussed here. As a result, we discuss the recent developments and future of the state-of-the-art for inclusion of surface coverage and configuration into a holistic picture for accurate predictions of catalytic behavior.

09 BIOMASS FUELS↗
DOE OSTI2023

Distributed Quantum Computing with Photons and Atomic Memories

The promise of universal quantum computing requires scalable single- and inter-qubit control interactions. Currently, three of the leading candidate platforms for quantum computing are based on superconducting circuits, trapped ions, and neutral atom arrays. However, these systems have strong interaction with environmental and control noises that introduce decoherence of qubit states and gate operations. Alternatively, photons are well decoupled from the environment and have advantages of speed and timing for quantum computing. Photonic systems have already demonstrated capability for solving specific intractable problems like Boson sampling, but face challenges for practically scalable universal quantum computing solutions because it is extremely difficult for a single photon to “talk” to another deterministically. Here, a universal distributed quantum computing scheme based on photons and atomic-ensemble-based quantum memories is proposed. Taking the established photonic advantages, two-qubit nonlinear interaction is mediated by converting photonic qubits into quantum memory states and employing Rydberg blockade for the controlled gate operation. Spatial and temporal scalability of this scheme is demonstrated further. Furthermore, these results show photon-atom network hybrid approach can be a potential solution to universal distributed quantum computing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Measurement of differential $ b\overline{b} $- and $ c\overline{c} $-dijet cross-sections in the forward region of pp collisions at $ \sqrt{s} $ = 13 TeV

The inclusive \( b\overline{b} \) - and \( c\overline{c} \) -dijet production cross-sections in the forward region of pp collisions are measured using a data sample collected with the LHCb detector at a centre-of-mass energy of 13 TeV in 2016. The data sample corresponds to an integrated luminosity of 1.6 fb - 1 . Differential cross-sections are measured as a function of the transverse momentum and of the pseudorapidity of the leading jet, of the rapidity difference between the jets, and of the dijet invariant mass. A fiducial region for the measurement is defined by requiring that the two jets originating from the two b or c quarks are emitted with transverse momentum greater than 20 GeV/ c , pseudorapidity in the range 2 . 2 < η < 4 . 2, and with a difference in the azimuthal angle between the two jets greater than 1.5. The integrated \( b\overline{b} \) -dijet cross-section is measured to be 53 . 0 ± 9 . 7 nb, and the total \( c\overline{c} \) -dijet cross-section is measured to be 73 ± 16 nb. The ratio between \( c\overline{c} \) - and \( b\overline{b} \) -dijet cross-sections is also measured and found to be 1 . 37 ± 0 . 27. The results are in agreement with theoretical predictions at next-to-leading order.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Measurement of the CKM angle γ in B ± → DK ± and B ± → Dπ ± decays with D → $ {K}_{\mathrm{S}}^0 $h + h -

A measurement of CP -violating observables is performed using the decays B ± → DK ± and B ± → Dπ ± , where the D meson is reconstructed in one of the self-conjugate three-body final states \( {K}_{\mathrm{S}}^0 \) π + π - and \( {K}_{\mathrm{S}}^0 \) K + K - (commonly denoted \( {K}_{\mathrm{S}}^0 \) h + h - ). The decays are analysed in bins of the D -decay phase space, leading to a measurement that is independent of the modelling of the D -decay amplitude. The observables are inter- preted in terms of the CKM angle γ . Using a data sample corresponding to an integrated luminosity of 9 fb - 1 collected in proton-proton collisions at centre-of mass energies of 7, 8, and 13 TeV with the LHCb experiment, γ is measured to be \( \left({68.7}_{-5.1}^{+5.2}\right){}^{\circ} \) . The hadronic parameters \( {r}_B^{D K},{r}_B^{D\pi},{\delta}_B^{D K},\kern0.5em \mathrm{and}\kern0.5em {\delta}_B^{D\pi} \) , which are the ratios and strong-phase differences of the suppressed and favoured B ± decays, are also reported.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Observation of the ${B}_s^0 $ → D*±D∓ decay

A search for the B 0 → D *± D ∓ decay is performed using proton-proton collision data at centre-of-mass energies of 7, 8 and 13 TeV collected by the LHCb experiment, corresponding to an integrated luminosity of 9 fb -1 . The decay is observed with a high significance and its branching fraction relative to the B 0 → D *± D ∓ decay is measured to be $\frac{\mathrm{\mathcal{B}}\left({B}_s^0\to {D}^{\ast \pm }{D}^{\mp}\right)}{\mathrm{\mathcal{B}}\left({B}^0\to {D}^{\ast \pm }{D}^{\mp}\right)}=0.137\pm 0.017\pm 0.002\pm 0.006$, where the first uncertainty is statistical, the second systematic and the third is due to the uncertainty on the ratio of the $B_{s}^{0}$ and $B^{0}$ hadronisation fractions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Milli-magnetic monopole dark matter and the survival of galactic magnetic fields

A bstract Dark sectors with Abelian gauge symmetries can interact with ordinary matter via kinetic mixing. In such scenarios, magnetic monopoles of a broken dark U(1) will appear in our sector as confined milli-magnetically charged objects under ordinary electromagnetism. Halo ellipticity constraints are shown to significantly bound the strength of dark magnetic Coulomb monopole interactions. The bound magnetic monopole ground state, which in vacuum is stable and has no magnetic charge or moment, is shown to become quantum mechanically unstable in the presence of an external, ordinary magnetic field. If these states contribute sizably to the local dark matter density, they extract significant energy from the galactic magnetic field. We revise and extend this “Parker Bound” on galactic magnetic energy loss to milli-magnetic monopoles which leads to the strongest existing constraints on these states, satisfying our halo ellipticity bounds, over a wide range of magnetic monopole masses.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Nucleon momentum fraction, helicity and transversity from 2+1-flavor lattice QCD

A detailed analysis of the systematic uncertainties in the calculation of the isovector momentum fraction, ( x ) u - d , helicity moment, ( x ) Δ u - Δ d , and the transversity moment, ( x ) δu - δd , of the nucleon is presented using high-statistics data on seven ensembles of gauge configurations generated by the JLab/W&M/LANL/MIT collaborations using 2 + 1-flavors of dynamical Wilson-clover quarks. The much higher statistics have facilitated better control over all systematics compared to previous lattice calculations. The least understood systematic — excited-state contamination — is quantified by studying the variation of the results as a function of different estimates of the mass gap of the first excited state, obtained from two- and three-point correlation functions, and as a function of the pion mass M π . The final results are obtained using a simultaneous fit in the lattice spacing a , pion mass M π and the finite volume parameter M π L keeping leading order corrections. The data show no significant dependence on the lattice spacing and some evidence for finite-volume corrections. Our final results, in the $ \overline{\mathrm{MS}} $ scheme at 2 GeV, are ( x ) u - d = 0 . 155(17)(20), ( x ) Δ u - Δ d = 0 . 183(14)(20) and ( x ) δu - δd = 0 . 220(18)(20), where the first error is the overall analysis uncertainty assuming excited-state contributions have been removed, and the second is an additional systematic uncertainty due to possible residual excited-state contributions. These results are consistent with phenomenological global fit values.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Measurement of CP observables in B ± → D (*) K ± and B ± → D (*) π ± decays using two-body D final states

Measurements of CP observables in B ± → D (*) K ± and B ± → D (*) π ± decays are presented, where D (&lowast;) indicates a neutral D or D &lowast; meson that is an admixture of meson and anti-meson states. Decays of the D (&lowast;) meson to the Dπ 0 and Dγ final states are partially reconstructed without inclusion of the neutral pion or photon. Decays of the D meson are reconstructed in the K ± π ∓ , K + K - , and π + π - final states. The analysis uses a sample of charged B mesons produced in proton-proton collisions and collected with the LHCb experiment, corresponding to integrated luminosities of 2.0, 1.0, and 5.7 fb -1 taken at centre-of-mass energies of 7, 8, and 13 TeV, respectively. The measurements of partially reconstructed B ± → D (*) K ± and B ± → D (&lowast;) π ± with D → K ∓ π ± decays are the first of their kind, and a first observation of the B ± → (Dπ 0 ) D &lowast; π ± decay is made with a significance of 6.1 standard deviations. All CP observables are measured with world-best precision, and in combination with other LHCb results will provide strong constraints on the CKM angle γ.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Semileptonic tau decays beyond the Standard Model

Hadronic τ decays are studied as probe of new physics. We determine the dependence of several inclusive and exclusive τ observables on the Wilson coefficients of the low-energy effective theory describing charged-current interactions between light quarks and leptons. The analysis includes both strange and non-strange decay channels. The main result is the likelihood function for the Wilson coefficients in the tau sector, based on the up-to-date experimental measurements and state-of-the-art theoretical techniques. The likelihood can be readily combined with inputs from other low-energy precision observables. We discuss a combination with nuclear beta, baryon, pion, and kaon decay data. In particular, we provide a comprehensive and model-independent description of the new physics hints in the combined dataset, which are known under the name of the Cabibbo anomaly.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗