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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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1,380 records · Page 77
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Induced polarization restricts the conformational distribution of a light-harvesting molecular triad in the ground state

The light-harvesting molecular triad consisting of carotenoid polyene (C), diaryl-porphyrin (P) and pyrrole-fullerene (C60) is a donor–acceptor molecule capable of absorbing incident light in the visible range. Its ability to convert solar energy to electrical excitation and charge separation energy suggests a great potential in real-world applications. The ensemble of its conformations under ambient conditions varies widely according to its electronic state. In previous work, we applied a non-polarizable model to study the conformational distribution of the molecular triad in the ground and charge separated states. However, due to the lack of polarization, which imparts subtle changes in the charge distribution on atoms, molecular simulations fail to produce accurate average dipole moments. We developed the first polarizable model for a molecular triad to investigate the structural and dynamic properties of a molecular triad in the ground state in an explicit organic solvent, tetrahydrofuran (THF). We performed first-principles electronic structure calculations of the individual components in the triad as well as THF and then fit the partial atomic charges to the electrostatic potential using the i-RESP methodology. We validated these force field parameters by comparing the thermodynamic and dynamic properties obtained from molecular dynamics simulations with those from experiments. We enhanced the sampling of the triad conformations with replica exchange molecular dynamics simulations. We characterized the effects of induced polarization on the structural stability of the triad by analyzing the free energy landscapes constructed with polarizable force fields. Furthermore, by using principal component analysis, we found that the molecular triad conformations adopted a small range of torsional angles with induced polarization. The triad conformation solvated in polar solvent with a polarizable force field qualitatively agrees with that obtained from nuclear magnetic resonance spectroscopy.

Starovoytov, Oleg N.↗
DOE OSTI2015

Hunting for orphaned central compact objects among radio pulsars

Central compact objects (CCOs) are a handful of young neutron stars found at the center of supernova remnants (SNRs). They show high thermal X-ray luminosities but no radio emission. Spin-down rate measurements of three CCOs with X-ray pulsations indicate surface dipole fields much weaker than those of typical young pulsars. To investigate if CCOs and known radio pulsars are objects at different evolutionary stages, we carried out a census of all weak-field (<10{sup 11} G) isolated radio pulsars in the Galactic plane to search for CCO-like X-ray emission. None of the 12 candidates are detected at X-ray energies, with luminosity limits of 10{sup 32}−10{sup 34} erg s{sup −1}. We consider a scenario in which the weak surface fields of CCOs are due to a rapid accretion of supernova materials and show that as the buried field diffuses back to the surface, a CCO descendant is expected to leave the P– P-dot parameter space of our candidates at a young age of a few ×10 kyr. Hence, the candidates are likely to just be old ordinary pulsars in this case. We suggest that further searches for orphaned CCOs, which are aged CCOs with parent SNRs that have dissipated, should include pulsars with stronger magnetic fields.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Precision Measurements with Low Energy Neutrons (Final Report)

This project encompassed fives years of effort in three areas of precision measurements with low energy neutrons: a) hadronic weak interactions, b) decay correlations, and c) electric dipole moment. These experiments encompass the scientific program of the Fundamental Neutron Physics Beamline (FnPB) at the SNS, ORNL. This grant supported our responsibilities in each of the approved experiments at the FnPB (in order of schedule): NPDGamma (post run), n- 3 He (taking data), Nab (Jan 2016), and nEDM, in addition to the BL3 beamline lifetime experiment at NIST. We focused on three principal activities: a) development of techniques for the design a fabrication of low-field precision surface current electromagnetic coils, b) development of high-speed digital acquisition systems involving real-time digital pulse processing, and high-volume offline waveform processing, and c) experimental data analysis.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Mallat Scattering Transformation based surrogate for Magnetohydrodynamics

Abstract A Machine and Deep Learning (MLDL) methodology is developed and applied to give a high fidelity, fast surrogate for 2D resistive MagnetoHydroDynamic (MHD) simulations of Magnetic Liner Inertial Fusion (MagLIF) implosions. The resistive MHD code is used to generate an ensemble of implosions with different liner aspect ratios, initial gas preheat temperatures (that is, different adiabats), and different liner perturbations. The liner density and magnetic field as functions of x , y , and z were generated. The Mallat Scattering Transformation (MST) is taken of the logarithm of both fields and a Principal Components Analysis (PCA) is done on the logarithm of the MST of both fields. The fields are projected onto the PCA vectors and a small number of these PCA vector components are kept. Singular Value Decompositions of the cross correlation of the input parameters to the output logarithm of the MST of the fields, and of the cross correlation of the SVD vector components to the PCA vector components are done. This allows the identification of the PCA vectors vis-a-vis the input parameters. Finally, a Multi Layer Perceptron (MLP) neural network with ReLU activation and a simple three layer encoder/decoder architecture is trained on this dataset to predict the PCA vector components of the fields as a function of time. Details of the implosion, stagnation, and the disassembly are well captured. Examination of the PCA vectors and a permutation importance analysis of the MLP show definitive evidence of an inverse turbulent cascade into a dipole emergent behavior. The orientation of the dipole is set by the initial liner perturbation. The analysis is repeated with a version of the MST which includes phase, called Wavelet Phase Harmonics (WPH). While WPH do not give the physical insight of the MST, they can and are inverted to give field configurations as a function of time, including field-to-field correlations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory

Strong electron correlation plays an important role in transition-metal and heavy-metal chemistry, magnetic molecules, bond breaking, biradicals, excited states, and many functional materials, but it provides a significant challenge for modern electronic structure theory. The treatment of strongly correlated systems usually requires a multireference method to adequately describe spin densities and near-degeneracy correlation. However, quantitative computation of dynamic correlation with multireference wave functions is often difficult or impractical. Multiconfiguration pair-density functional theory (MC-PDFT) provides a way to blend multiconfiguration wave function theory and density functional theory to quantitatively treat both near-degeneracy correlation and dynamic correlation in strongly correlated systems; it is more affordable than multireference perturbation theory, multireference configuration interaction, or multireference coupled cluster theory and more accurate for many properties than Kohn–Sham density functional theory. This perspective article provides a brief introduction to strongly correlated systems and previously reviewed progress on MC-PDFT followed by a discussion of several recent developments and applications of MC-PDFT and related methods, including localized-active-space MC-PDFT, generalized active-space MC-PDFT, density-matrix-renormalization-group MC-PDFT, hybrid MC-PDFT, multistate MC-PDFT, spin–orbit coupling, analytic gradients, and dipole moments. We also review the more recently introduced multiconfiguration nonclassical-energy functional theory (MC-NEFT), which is like MC-PDFT but allows for other ingredients in the nonclassical-energy functional. We discuss two new kinds of MC-NEFT methods, namely multiconfiguration density coherence functional theory and machine-learned functionals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Asymptotic Similarity of Time Correlation Functions and Shape of the {sup 13}C and {sup 29}Si NMR Spectra in Diamond and Silicon

Based on the proposed theory, we have investigated the shape of the NMR absorption spectra for {sup 13}C and {sup 29}Si nuclei in diamond and silicon crystals attributable to the internuclear dipole–dipole interaction. In accordance with the available experimental data, we have considered both crystals with a 100% content of magnetoactive isotopes and crystals with a comparatively low dilution by nonmagnetic nuclei. The time correlation functions (the first of which is the Fourier transform of the NMR spectrum) arising in an infinite chain of coupled differential equations are shown to be mutually similar with a slight time delay. The proposed theory allows the spectrum to be calculated analytically. The results obtained agree satisfactorily with the experimental ones. It is noted that the mutual similarity of the time correlation functions is probably a corollary of the development of dynamical chaos in the system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

CeNTREX: a new search for time-reversal symmetry violation in the 205 Tl nucleus

The Cold molecule Nuclear Time-Reversal EXperiment (CeNTREX) is a new effort aiming for a significant increase in sensitivity over the best present upper bounds on the strength of hadronic time reversal (T) violating fundamental interactions. The experimental signature will be shifts in nuclear magnetic resonance frequencies of 205 Tl in electrically-polarized thallium fluoride (TlF) molecules. Here we describe the motivation for studying these T-violating interactions and for using TlF to do so. To achieve higher sensitivity than earlier searches for T-violation in TlF, CeNTREX uses a cryogenic molecular beam source, optical state preparation and detection, and modern methods of coherent quantum state manipulation. Details of the measurement scheme and the current state of the apparatus are presented, with quantitative measurements of the TlF beam. Lastly, the estimated sensitivity and methods to control systematic errors are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Adiabatic quantum decoherence in many non-interacting subsystems induced by the coupling with a common boson bath

Highlights: • System–environment quantum correlation: a main solid state NMR decoherence channel. • Non-separable system–environment model yields realistic spin decoherence rates. • New open quantum system approach explains irreversible decay of refocused NMR echoes. • Adiabatic quantum decoherence is inherently irreversible and eigen-selective. This work addresses adiabatic quantum decoherence of many-body spin systems coupled with a boson field in the framework of open quantum systems theory. We generalize the traditional spin-boson model by considering a system–environment interaction Hamiltonian that represents a partition of non-interacting subsystems and highlights the collective correlation that appears exclusively due to the coupling with a common environment. Remarkably, this simple, exactly solvable model encompasses relevant aspects of a many-body open quantum system and features the subtle quantum effects that arise when the size scales up to a macroscopic level. We derive an analytical expression for the time dependence of the density matrix elements (in the preferred basis) without assuming coarse-graining. The resulting decoherence function is eigen-selective and is a complex exponential whose exponent has a real part that introduces a decay similar to that in the spin-boson model. On the contrary, the imaginary part depends on the quantum numbers and geometry of the whole partition and does not reflect the system temperature. Motivated by decoherence in solid-state NMR, and in search of realistic numerical estimations, we apply the theoretical results to a partition of dipole-coupled spin pairs in contact with a common phonon bath, using typical parameters of hydrated salts. The proposal allows estimating the decoherence time scale in terms of the system physical constants: sound velocity and eigenvalue distribution width. As a significant novelty, the decoherence function phase depends on the eigenvalue distribution throughout the sample. It plays the leading role, overshadowing the mechanism associated with the bath thermal state. Finally, we apply the formalism to describe decoherence in the “magic echo” NMR reversal experiment. We find that the system–environment correlation explains the origin of irreversibility, and both the decoherence rate value and its dependence on the dipolar frequency, are remarkably similar to the experiment.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Underwater unexploded ordnance discrimination based on intrinsic target polarizabilities – A case study

Seabed unexploded ordnance that resulted partly from the high failure rate among munitions from more than 80 years ago and from decades of military training and testing of weapons systems poses an increasing concern all around the world. Although existing magnetic systems can detect clusters of debris, they are not able to tell whether a munition is still intact requiring special removal (e.g. in situ detonation) or is harmless scrap metal. The marine environment poses unique challenges, and transferring knowledge and approaches from land to a marine environment has not been easy and straightforward. On land, the background soil conductivity is much lower than the conductivity of the unexploded ordnance and the electromagnetic response of a target is essentially the same as that in free space. For those frequencies required for target characterization in the marine environment, the seawater response must be accounted for and removed from the measurements. The system developed for this study uses fields from three orthogonal transmitters to illuminate the target and four three-component receivers to measure the signal arranged in a configuration that inherently cancels the system's response due to the enclosing seawater, the sea–bottom interface and the air–sea interface for shallow deployments. The system was tested as a cued system on land and underwater in San Francisco Bay – it was mounted on a simple platform on top of a support structure that extended 1 m below and allowed the diver to place metal objects to a specific location even in low-visibility conditions. The measurements were stable and repeatable. Furthermore, target responses estimated from marine measurements matched those from land acquisition, confirming that the seawater and air–sea interface responses were removed successfully. Thirty-six channels of normalized induction responses were used for the classification, which was done by estimating the target principal dipole polarizabilities. Our results demonstrated that the system can resolve the intrinsic polarizabilities of the target, with clear distinctions between those of symmetric intact unexploded ordnance and irregular scrap metal. The prototype system was able to classify an object based on its size, shape and metal content and correctly estimate its location and orientation.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2013

CPsuperH2.3: an Updated Tool for Phenomenology in the MSSM with Explicit CP Violation

We describe the Fortran code CPsuperH2.3, which incorporates the following updates compared with its predecessor CPsuperH2.0. It implements improved calculations of the Higgs-boson masses and mixing including stau contributions and finite threshold effects on the tau-lepton Yukawa coupling. It incorporates the LEP limits on the processes e^+e^-->H_iZ,H_iH_j and the CMS limits on H_i->@t@?@t obtained from 4.6 fb^-^1 of data at a center-of-mass energy of 7 TeV. It also includes the decay mode H_i->Z@c and the Schiff-moment contributions to the electric dipole moments of Mercury and Radium 225, with several calculational options for the case of Mercury. These additions make CPsuperH2.3 a suitable tool for analyzing possible CP-violating effects in the MSSM in the era of the LHC and a new generation of EDM experiments. Program summary: Program title: CPsuperH2.3 Catalogue identifier: ADSR_v3_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADSR_v3_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 24058 No. of bytes in distributed program, including test data, etc.: 158721 Distribution format: tar.gz Programming language: Fortran77. Computer: PC running under Linux and computers in Unix environment. Operating system: Linux. RAM: 32 MB Classification: 11.1. Does the new version supersede the previous version?: Yes Catalogue identifier of previous version: ADSR_v2_0 Journal reference of previous version: Comput. Phys. Comm. 180(2009)312 Nature of problem: The calculations of mass spectrum, decay widths and branching ratios of the neutral and charged Higgs bosons in the Minimal Supersymmetric Standard Model with explicit CP violation have been improved. The program is based on renormalization-group-improved diagrammatic calculations that include dominant higher-order logarithmic and threshold corrections, b-quark and @t-lepton Yukawa-coupling resummation effects and improved treatment of Higgs-boson pole-mass shifts. The couplings of the Higgs bosons to the Standard Model gauge bosons and fermions, to their supersymmetric partners and all the trilinear and quartic Higgs-boson self-couplings are also calculated. Also included are a full treatment of the 4x4 (2x2) neutral (charged) Higgs propagator matrix together with the center-of-mass dependent Higgs-boson couplings to gluons and photons, and an integrated treatment of several B-meson observables. The new implementations include the EDMs of Thallium, neutron, Mercury, Deuteron, Radium, and muon, as well as the anomalous magnetic moment of muon, (g_@m-2), the top-quark decays, improved calculations of the Higgs-boson masses and mixing including stau contributions, the LEP limits, and the CMS limits on H_i->@t@t@?. It also implements the decay mode H_i->Z@c and includes the corresponding Standard Model branching ratios of the three neutral Higgs bosons in the array GAMBRN(IM,IWB = 2,IH). Solution method: One-dimensional numerical integration for several Higgs-decay modes and EDMs, iterative treatment of the threshold corrections and Higgs-boson pole masses, and the numerical diagonalization of the neutralino mass matrix. Reasons for new version: Mainly to provide the full calculations of the EDMs of Thallium, neutron, Mercury, Deuteron, Radium, and muon as well as (g_@m-2), improved calculations of the Higgs-boson masses and mixing including stau contributions, the LEP limits, the CMS limits on H_i->@t@t@?, the top-quark decays, H_i->Z@c decay, and the corresponding Standard Model branching ratios of the three neutral Higgs bosons. Summary of revisions: Full calculations of the EDMs of Thallium, neutron, Mercury, Deuteron, Radium, and muon as well as (g_@m-2). Improved treatment of Higgs-boson masses and mixing including stau contributions. The LEP limits. The CMS limits on H_i->@t@t@?. The top-quark decays. The H_i->Z@c decay. The corresponding Standard Model branching ratios of the three neutral Higgs bosons. Running time: Less than 1.0 s.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Molecular-Level Insights into the NMR Relaxivity of Gadobutrol Using Quantum and Classical Molecular Simulations

MRI is an indispensable diagnostic tool in modern medicine; however, understanding the molecular-level processes governing NMR relaxation of water in the presence of MRI contrast agents remains a challenge, hindering the molecular-guided development of more effective contrast agents. By using quantum-based polarizable force fields, the first-of-its-kind molecular dynamics (MD) simulations of Gadobutrol are reported where the 1 H NMR longitudinal relaxivity r 1 of the aqueous phase is determined without any adjustable parameters. The MD simulations of r 1 dispersion (i.e., frequency dependence) show good agreement with measurements at frequencies of interest in clinical MRI. Importantly, the simulations reveal key insights into the molecular level processes leading to r 1 dispersion by decomposing the NMR dipole–dipole autocorrelation function G(t) into a discrete set of molecular modes, analogous to the eigenmodes of a quantum harmonic oscillator. The molecular modes reveal important aspects of the underlying mechanisms governing r 1 , such as its multiexponential nature and the importance of the second eigenmodal decay. By simply analyzing the MD trajectories on a parameter-free approach, the Gadobutrol simulations show that the outer-shell water contributes ∼50% of the total relaxivity r 1 compared to the inner-shell water, in contrast to simulations of (nonchelated) gadolinium-aqua where the outer shell contributes only ∼15% of r 1 . The deviation between simulations and measurements of r 1 below clinical MRI frequencies is used to determine the low-frequency electron-spin relaxation time for Gadobutrol, in good agreement with independent studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗