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DOE OSTI2020

Simple relativistic quark models

A class of phenomenological relativistic models of hadronic systems motivated by quantum chromodynamics that have dual representations as models of mesons and nucleons or quarks and gluons is investigated. These models are designed to provided qualitative insight into the role of sea quarks in hadronic structure and reactions. The model assumption is that the Hamiltonian can be divided into two parts: one that involves degrees of freedom in the same connected local and global color singlet and the remaining interactions that allow the connected local and global color singlets to interact. The first class of interactions results in infinite towers of bare “particles” with hadronic quantum numbers. All but a finite number of these remain stable when the second class of interactions is included. The model interactions are expressed in terms of subhadronic degrees of freedom, which determine the bare hadronic spectrum and the interactions involving the bare hadrons in terms of a small number of subhadronic model parameters. As a first test, this paper considers the simplest case of mesons that interact via a string-breaking interaction. One virtue of this model is that all of the bare meson masses and eigenfunctions can be computed analytically. In addition, the string-breaking interaction leads to production vertices that can also be computed analytically. The relativistic wave functions have a light-front kinematic symmetry. The goal is to find a simple relativistic quantum mechanical model based on subhadronic degrees of freedom that can provide an efficient, qualitatively consistent description of hadronic masses, lifetimes, cross sections, sea quark effects, and electromagnetic properties. The simplicity of the model makes it a potentially useful tool to study the impact of sea quarks on hadronic structure and reactions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS2006

Estimation of Sonic Fatigue by Reduced-Order Finite Element Based Analyses

A computationally efficient, reduced-order method is presented for prediction of sonic fatigue of structures exhibiting geometrically nonlinear response. A procedure to determine the nonlinear modal stiffness using commercial finite element codes allows the coupled nonlinear equations of motion in physical degrees of freedom to be transformed to a smaller coupled system of equations in modal coordinates. The nonlinear modal system is first solved using a computationally light equivalent linearization solution to determine if the structure responds to the applied loading in a nonlinear fashion. If so, a higher fidelity numerical simulation in modal coordinates is undertaken to more accurately determine the nonlinear response. Comparisons of displacement and stress response obtained from the reduced-order analyses are made with results obtained from numerical simulation in physical degrees-of-freedom. Fatigue life predictions from nonlinear modal and physical simulations are made using the rainflow cycle counting method in a linear cumulative damage analysis. Results computed for a simple beam structure under a random acoustic loading demonstrate the effectiveness of the approach and compare favorably with results obtained from the solution in physical degrees-of-freedom.

Rizzi, Stephen A.↗

DOE OSTI2023

Nanoscale Periodic Trapping Sites for Interlayer Excitons Built by Deformable Molecular Crystal on 2D Crystal

The nanoscale moiré pattern formed at 2D transition-metal dichalcogenide crystal (TMDC) heterostructures provides periodic trapping sites for excitons, which is essential for realizing various exotic phases such as artificial exciton lattices, Bose–Einstein condensates, and exciton insulators. At organic molecule/TMDC heterostructures, similar periodic potentials can be formed via other degrees of freedom. Here, we utilize the structure deformability of a 2D molecular crystal as a degree of freedom to create a periodic nanoscale potential that can trap interlayer excitons (IXs). Specifically, two semiconducting molecules, PTCDI and PTCDA, which possess similar band gaps and ionization potentials but form different lattice structures on MoS 2 , are investigated. The PTCDI lattice on MoS 2 is distorted geometrically, which lifts the degeneracy of the two molecules within the crystal’s unit cell. The degeneracy lifting results in a spatial variation of the molecular orbital energy, with an amplitude and periodicity of ~0.2 eV and ~2 nm, respectively. On the other hand, no such energy variation is observed in PTCDA/MoS 2 , where the PTCDA lattice is much less distorted. Furthermore, the periodic variation in molecular orbital energies provides effective trapping sites for IXs. For IXs formed at PTCDI/MoS 2 , rapid spatial localization of the electron in the organic layer toward the interface is observed, which demonstrates the effectiveness of these interfacial IX traps.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2020

Magnetic field frustration of the metal-insulator transition in V 2 O 3

Despite decades of efforts, the origin of metal-insulator transitions (MITs) in strongly correlated materials remains one of the main long-standing problems in condensed-matter physics. An archetypal example is V 2 O 3 , which undergoes simultaneous electronic, structural, and magnetic phase transitions. This remarkable feature highlights the many degrees of freedom at play in this material. In this work, acting solely on the magnetic degree of freedom, we reveal an anomalous feature in the electronic transport of V 2 O 3 : On cooling, the magnetoresistance changes from positive to negative values well above the MIT temperature, and shows divergent behavior at the transition. In this work, the effects are attributed to the magnetic field quenching antiferromagnetic fluctuations above the Néel temperature $T_N$, and preventing long-range antiferromagnetic ordering below $T_N$. In both cases, suppressing the antiferromagnetic ordering prevents the opening of the incipient electronic gap. This interpretation is supported by Hubbard model calculations which fully reproduce the experimental behavior. Our study sheds light on this classic problem providing a clear and physical interpretation of the nature of the metal-insulator transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1972

Correction of perceived first-order distortions in holography.

Consideration of the problem of distortion posed by a long-wavelength hologram as a three-dimensional display to be viewed by an observer who is included in the distortion problem. The effects of holographic distortion upon the observer's image perception are examined. The inclusion of the visual perception process into the description of holographic imagery necessarily complicates the analysis, but at the same time increases the degrees of freedom by which the image can be altered. It is shown that these additional degrees of freedom make it possible to overcome the problem of unequal longitudinal and lateral magnification.

Winter, D. C.↗

NASA NTRS1979

A comparison of the pitching and plunging response of an oscillating airfoil

An oscillating SC1095 airfoil model was tested for its aerodynamic stability in a rigid body with a single degree of freedom pitch about its quarter chord, and also in a rigid body with single degree of freedom plunge. The ability of pitching data to model plunging motions was evaluated. A one to one correspondence was established between pairs of pitching and plunging motions according to the potential flow transformation formula alpha=ikh. The imposed variables of the experiment were mean incidence angle, amplitude of motion, free stream velocity, and oscillatory frequency. Results indicate that significant differences exist between the aerodynamic responses to the motions, particularly at high load conditions. At high load conditions, the normal force for equivalent pitch is significantly greater than that for true pitch at the geometric incidence angle.

Carta, F. O.↗

NASA NTRS1980

Improvement of analytical dynamic models using modal test data

A method developed to determine maximum changes in analytical mass and stiffness matrices to make them consistent with a set of measured normal modes and natural frequencies is presented. The corrected model will be an improved base for studies of physical changes, boundary condition changes, and for prediction of forced responses. The method features efficient procedures not requiring solutions of the eigenvalue problem, and the ability to have more degrees of freedom than the test data. In addition, modal displacements are obtained for all analytical degrees of freedom, and the frequency dependence of the coordinate transformations is properly treated.

Berman, A.↗

NASA NTRS1982

ACCESS computer program for the synthesis of large structural systems

The structural-synthesis computer code ACCESS-3, originally limited to the optimization of relatively simple problems involving truss, membrane, and shear panel elements, has been restructured to make it applicable to structures with a larger number of degrees-of-freedom, design variables, and constraints. The modifications made allow the use of six degrees-of-freedom per node and permit the out-of-core solution of large matrix equations encountered at the analysis stage. Also, finite elements which permit pure bending as well as combined bending and membrane (axial) behavior have been added to satisfy the need for a more comprehensive set of elements. Like its predecessor, the new version of the program combines the approximation concepts with primal or dual formulations to provide an efficient optimization tool.

Fleury, C.↗

NASA NTRS2011

Model-Based Wavefront Control for CCAT

The 25-m aperture CCAT submillimeter-wave telescope will have a primary mirror that is divided into 162 individual segments, each of which is provided with 3 positioning actuators. CCAT will be equipped with innovative Imaging Displacement Sensors (IDS) inexpensive optical edge sensors capable of accurately measuring all segment relative motions. These measurements are used in a Kalman-filter-based Optical State Estimator to estimate wavefront errors, permitting use of a minimum-wavefront controller without direct wavefront measurement. This controller corrects the optical impact of errors in 6 degrees of freedom per segment, including lateral translations of the segments, using only the 3 actuated degrees of freedom per segment. The global motions of the Primary and Secondary Mirrors are not measured by the edge sensors. These are controlled using a gravity-sag look-up table. Predicted performance is illustrated by simulated response to errors such as gravity sag.

edge sensor↗

NASA NTRS2013

Creating a Satellite-Based Record of Tropospheric Ozone

The TES retrieval algorithm has been applied to IASI radiances. We compare the retrieved ozone profiles with ozone sonde profiles for mid-latitudes for the year 2008. We find a positive bias in the IASI ozone profiles in the UTLS region of up to 22 %. The spatial coverage of the IASI instrument allows sampling of effectively the same air mass with several IASI scenes simultaneously. Comparisons of the root-mean-square of an ensemble of IASI profiles to theoretical errors indicate that the measurement noise and the interference of temperature and water vapour on the retrieval together mostly explain the empirically derived random errors. The total degrees of freedom for signal of the retrieval for ozone are 3.1 +/- 0.2 and the tropospheric degrees of freedom are 1.0 +/- 0.2 for the described cases. IASI ozone profiles agree within the error bars with coincident ozone profiles derived from a TES stare sequence for the ozone sonde station at Bratt's Lake (50.2 deg N, 104.7 deg W).

pollutant↗

NASA NTRS1994

Status of MSBS study at NAL

Two Magnetic Suspension and Balance Systems (MSBS) at the National Aerospace Laboratory (NAL) in Japan are introduced. They are the 10 cm MSBS and the 60 cm MSBS. They have 10 cm x 10 cm and 60 cm x 60 cm test sections. The control of suspending a model at the 10 cm MSBS is six degrees of freedom including the rolling moment control. The model for the rolling moment control has two pairs of small extra permanent magnets at both its ends plus a main cylindrical magnet. The rolling moment is generated by the magnetic forces acting on the extra magnets by controlled current passing through the four side coils independently. Test results show the roll angle of the model is controlled in this way. The dynamic calibration test was carried out at the MSBS in five degrees of freedom without the rolling moment control. The model is a simple cylindrical magnet magnetized along its axis. The obtained results show that the dynamic calibration with measured magnetic field intensity is much superior to that with the coil currents. The 60 cm MSBS was designed with some data obtained at the 10 cm one. It is fundamentally proportional to the 10 cm one in size and coil positions. The measured magnetic field intensity is not so strong as expected at design. It was operated first in 1993. The control is three degrees of freedom in the longitudinal direction.

Sawada, Hideo↗

DOE OSTI2025

Hyperfine-to-rotational energy transfer in ultracold atom–molecule collisions of Rb and KRb

Energy transfer between different mechanical degrees of freedom in atom–molecule collisions has been studied and largely understood. However, systems involving spins remain less explored. Here, in this study, we directly observed energy transfer from atomic hyperfine to molecular rotation in the 87 Rb ($| {F}_{a},{M}_{{F}_{a}}\rangle =| 2,2\rangle$) + 40 K 87 Rb (X 1 Σ + , rotational state N = 0) ⟶ Rb ($| 1,1\rangle$) + KRb ( N = 0, 1, 2) collision with state-to-state precision. We also performed quantum scattering calculations that rigorously included the coupling between spin and rotational degrees of freedom at short range under the assumption of rigid-rotor KRb monomers moving along a single potential energy surface. The calculated product rotational state distribution deviates from the observations even after extensive tuning of the atom–molecule potential energy surface. In addition, our ab initio calculations indicate that spin–rotation coupling is enhanced close to a conical intersection that is energetically accessible at short range. This, together with the deviation, suggests that vibrational degrees of freedom and conical intersections play an important part in the coupling. Our observations confirm that spin is coupled to mechanical rotation at short range and establish a benchmark for future theoretical studies.

chemical physics↗

DOE OSTI2023

An exploration of machine learning models for the determination of reaction coordinates associated with conformational transitions

Determining collective variables (CVs) for conformational transitions is crucial to understanding their dynamics and targeting them in enhanced sampling simulations. Often, CVs are proposed based on intuition or prior knowledge of a system. However, the problem of systematically determining a proper reaction coordinate (RC) for a specific process in terms of a set of putative CVs can be achieved using committor analysis (CA). Identifying essential degrees of freedom that govern such transitions using CA remains elusive because of the high dimensionality of the conformational space. Various schemes exist to leverage the power of machine learning (ML) to extract an RC from CA. Here, we extend these studies and compare the ability of 17 different ML schemes to identify accurate RCs associated with conformational transitions. We tested these methods on an alanine dipeptide in vacuum and on a sarcosine dipeptoid in an implicit solvent. Our comparison revealed that the light gradient boosting machine method outperforms other methods. In order to extract key features from the models, we employed Shapley Additive exPlanations analysis and compared its interpretation with the “feature importance” approach. For the alanine dipeptide, our methodology identifies ϕ and θ dihedrals as essential degrees of freedom in the C7ax to C7eq transition. For the sarcosine dipeptoid system, the dihedrals ψ and ω are the most important for the cisαD to transαD transition. We further argue that analysis of the full dynamical pathway, and not just endpoint states, is essential for identifying key degrees of freedom governing transitions.

Chemistry↗

DOE OSTI2022

Actinides and Correlated Electron Materials

The Actinides and Correlated Electron Materials area of leadership spans Los Alamos National Laboratory competency in actinide materials research dating to the Manhattan Project as articulated in the Integrated Plutonium Science and Research Strategy and competency in strongly correlated electron systems dating back to at least the early 1980s. This area of leadership focuses on the goals of discovering, understanding, and controlling emergent electronic states and predictive performance of actinide materials. They are quintessentially linked by the fact that the physics of actinides—and plutonium in particular—are governed by strong electronic correlations. Not only is the electronic structure of actinides dictated by fine details of electron correlations, but chemical bonding and physical structure are as well. Hence, by addressing the first goal of this leadership area we can significantly accelerate progress on the second goal. To understand such matter requires probing the intertwined spin, charge, orbital, and lattice degrees of freedom with greater precision and developing models that accurately predict the consequences of these coupled degrees of freedom, on multiple length and time scales and including acute reactivity and effects of self-irradiation phenomena in these materials.

36 MATERIALS SCIENCE↗

NASA NTRS1973

Analysis of axisymmetrical vibration of a partially liquid-filled elastic sphere by the method of Green's function

The longitudinal dynamic behavior of launch vehicles is largely determined by their huge liquid propellant masses which are spring supported by the elastic tank walls. Throughout much of the powered flight time, these masses constitute a high percentage of the entire vehicle mass and, therefore, may dominate the fundamental modes of the vehicle. In this report, a spherical container is considered. The analysis is based on a Galerkin approach, in the course of which a second-order differential equation must be solved. The solution has been obtained by the method of Green's function. This method is favorable because it displays the manner in which the analysis can be extended to partially liquid-filled general shells of revolution. The computer programs currently available for partially liquid-filled propellant tanks are based on the finite element methods and result in analytical models having as many as several hundred degrees of freedom. The method applied in this report results in a model having less than 10 degrees of freedom as can be shown by numerical evaluation. Therefore, it will be possible to analyze propellant tanks using much less computer time with comparable accuracy.

Glaser, R. F.↗

NASA NTRS1979

Investigations on the hierarchy of reference frames in geodesy and geodynamics

Problems related to reference directions were investigated. Space and time variant angular parameters are illustrated in hierarchic structures or towers. Using least squares techniques, model towers of triads are presented which allow the formation of linear observation equations. Translational and rotational degrees of freedom (origin and orientation) are discussed along with and the notion of length and scale degrees of freedom. According to the notion of scale parallelism, scale factors with respect to a unit length are given. Three-dimensional geodesy was constructed from the set of three base vectors (gravity, earth-rotation and the ecliptic normal vector). Space and time variations are given with respect to a polar and singular value decomposition or in terms of changes in translation, rotation, deformation (shear, dilatation or angular and scale distortions).

Grafarend, E. W.↗

NASA NTRS2004

Study and Analyses on the Structural Performance of a Balance

Strain-gauge balances for use in wind tunnels have been designed at Langley Research Center (LaRC) since its inception. Currently Langley has more than 300 balances available for its researchers. A force balance is inherently a critically stressed component due to the requirements of measurement sensitivity. The strain-gauge balances have been used in Langley s wind tunnels for a wide variety of aerodynamic tests, and the designs encompass a large array of sizes, loads, and environmental effects. There are six degrees of freedom that a balance has to measure. The balance s task to measure these six degrees of freedom has introduced challenging work in transducer development technology areas. As the emphasis increases on improving aerodynamic performance of all types of aircraft and spacecraft, the demand for improved balances is at the forefront. Force balance stress analysis and acceptance criteria are under review due to LaRC wind tunnel operational safety requirements. This paper presents some of the analyses and research done at LaRC that influence structural integrity of the balances. The analyses are helpful in understanding the overall behavior of existing balances and can be used in the design of new balances to enhance performance. Initially, a maximum load combination was used for a linear structural analysis. When nonlinear effects were encountered, the analysis was extended to include nonlinearities using MSC.Nastran . Because most of the balances are designed using Pro/Mechanica , it is desirable and efficient to use Pro/Mechanica for stress analysis. However, Pro/Mechanica is limited to linear analysis. Both Pro/Mechanica and MSC.Nastran are used for analyses in the present work. The structural integrity of balances and the possibility of modifying existing balances to enhance structural integrity are investigated.

Karkehabadi, R.↗

NASA NTRS2021

Comparing Commercial and Research Computational Fluid Dynamic Codes Using High-Order Workshop Benchmark Problems

The commercial computational fluid dynamic (CFD) code ANSYS Fluent and multiple research CFD codes (ez4d with uses the conservation element and solution element (CESE) method and codes that use the flux reconstruction (FR) method) were tested using three different benchmark problems from the International Workshop for High-Order CFD Methods. The benchmark problems included the transonic Ringleb flow, vortex transport by uniform flow, and laminar boundary layer on a flat plate. Simulation results from all three benchmark problems showed that the Fluent solutions had less error than the ez4d solutions for a given degree of freedom. As expected, both the Fluent and ez4d solutions had larger errors for a given degree of freedom than the simulations that used the FR method because both Fluent and ez4d utilized a second-order scheme whereas the FR codes utilized a fourth-order scheme.

CFD↗