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DOE OSTI2021

Spatial correlations of entangled polymer dynamics

The spatial correlations of entangled polymer dynamics are examined by molecular dynamics simulations and neutron spin-echo spectroscopy. Due to the soft nature of topological constraints, the initial spatial decays of intermediate scattering functions of entangled chains are, to the first approximation, surprisingly similar to those of an unentangled system in the functional forms. However, entanglements reveal themselves as a long tail in the reciprocal-space correlations, implying a weak but persistent dynamic localization in real space. Furthermore, comparison with a number of existing theoretical models of entangled polymers suggests that they cannot fully describe the spatial correlations revealed by simulations and experiments. In particular, the strict one-dimensional diffusion idea of the original tube model is shown to be flawed. The dynamic spatial correlation analysis demonstrated in this work provides a useful tool for interrogating the dynamics of entangled polymers. Lastly, the failure of the investigated models to even qualitatively predict the spatial correlations of collective single-chain density fluctuations points to a possible critical role of incompressibility in polymer melt dynamics.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS1976

A brief description of the Jameson-Caughey NYU transonic swept-wing computer program: FLO 22

A computer program for analyzing inviscid, isentropic, transonic flow past 3-D swept configurations is presented. Some basic aspects of the program are: (1) the free-stream Mach number is restricted only by the isentropic assumption; (2) weak shock waves are automatically located wherever they occur in the flow; (3) the finite-difference form of the full equation for the velocity potential is solved by the method of relaxation, after the flow exterior to the airfoil is mapped to the upper half plane; (4) the mapping procedure allows exact satisfaction of the boundary conditions and use of supersonic free stream velocities; (5) the finite difference operator is locally rotated in supersonic flow regions so as to properly account for the domain of dependence; and (6) the relaxation algorithm was stabilized using criteria from a time-like analogy.

Jameson, A.↗

NASA NTRS1981

X-ray astronomy from Uhuru to HEAO-1

The nature of galactic and extragalactic X-ray sources is investigated using observations made with nine satellites and several rockets. The question of X-ray pulsars being neutron stars or white dwarfs is considered, as is the nature of Population II and low-luminosity X-ray stars, the diffuse X-ray emission from clusters of galaxies, the unidentified high-galactic-latitude (UHGL) sources, and the unresolved soft X-ray background. The types of sources examined include binary pulsars, Population II X-ray stars (both nonbursters and bursters) inside and outside globular clusters, coronal X-ray emitters, and active galactic nuclei. It is concluded that: (1) X-ray pulsars are strongly magnetized neutron stars formed in the evolution of massive close binaries; (2) all Population II X-ray stars are weakly magnetized or nonmagnetic neutron stars accreting from low-mass companions in close binary systems; (3) the diffuse emission from clusters is thermal bremsstrahlung of hot matter processed in stars and swept out by ram pressure exerted by the intergalactic gas; (4) most or all of the UHGL sources are active galactic nuclei; and (5) the soft X-ray background is emission from a hot component of the interstellar medium.

Clark, G. W.↗

NASA NTRS1997

Solar Coronal Structure Study

The subject of this investigation is the study the physics of the solar corona through the analysis of the EUV and UV data produced by two flights (12 May 1992 and 25 April 1994) of the Lockheed Solar Plasma Diagnostics Experiment (SPDE) sounding rocket payload, in combination with Yohkoh and groundbased data. These joint datasets are useful for understanding the physical state of the solar atmosphere from the photosphere to the corona at the time of the rocket flights. Each rocket flight produced both spectral and imaging data. Highlights of this initial year of the contract included compilation, scaling and co-alignment of image sets, substantial progress on the Bright Point study, initial work on the Active Region and Large Scale Structure studies, DRSC slit-aspect determination work and calibration activities. One paper was presented at the 1997 Annual Meeting of the AAS/SPD in Bozeman, Montana. An initial set of calibrated spectra were placed into the public domain via the World Wide Web. Three Quarterly Progress Reports have been submitted; progress for the fourth quarter of the contract is summarized in this Final Contract Report. The intent of the investigation is to compare the physics of small- and medium-scale structure with that of large-scale structures with weak fields. A study has been identified in each size domain. The calibration of the rocket data forms an important element of the work. Of equal importance is the slit-aspect solution, which determines the correspondence between locations along the spectrograph slit and points on the solar disk.

Bruner, Marilyn E.↗

NASA NTRS2002

Critical Spacecraft-to-Earth Communications for Mars Exploration Rover (MER) entry, descent and landing

For planetary lander missions, the most challenging phase of the spacecraft to ground communications is during the entry, descent, and landing (EDL). As each 2003 Mars Exploration Rover (MER) enters the Martian atmosphere, it slows dramatically. The extreme acceleration and jerk cause extreme Doppler dynamics on the X-band signal received on Earth. When the vehicle slows sufficiently, the parachute is deployed, causing almost a step in deceleration. After parachute deployment, the lander is lowered beneath the parachute on a bridle. The swinging motion of the lander imparts high Doppler dynamics on the signal and causes the received signal strength to vary widely, due to changing antenna pointing angles. All this time, the vehicle transmits important health and status information that is especially critical if the landing is not successful. Even using the largest Deep Space Network antennas, the weak signal and high dynamics render it impossible to conduct reliable phase coherent communications. Therefore, a specialized form of frequency-shift-keying will be used. This paper describes the EDL scenario, the signal conditions, the methods used to detect and frequency-track the carrier and to detect the data modulation, and the resulting performance estimates.

entry, descent, and landing communications↗

NASA NTRS2023

What Do Halo Cmes Tell Us About Solar Cycle 25?

It is known that the weak state of the heliosphere due to diminished solar activity in cycle 24 backreacted on coronal mass ejections (CMEs) to make them appear wider for a given speed. One of the consequences of the weak state of the heliosphere is that more CMEs appear as halo CMEs (HCMEs), and halos are formed at shorter heliocentric distances. Current predictions for the strength of solar cycle (SC) 25 range from half to twice the strength of SC 24. We compare the HCME occurrence rate and other properties during the rise phase of cycles 23, 24, and 25 to weigh in on the strength of SC 25. We find that HCME and solar wind properties in SC 25 are intermediate between SCs 23 and 24, but closer to SC 24. The HCME occurrence rate, normalized to the sunspot number, is higher in SCs 24 and 25 than in SC 23. The solar wind total pressure in SC 25 is ∼35% smaller than that in SC 23. Furthermore, the occurrence rates of high-energy solar energetic particle events and intense geomagnetic storms are well below the corresponding values in SC 23, but similar to those in SC 24. We conclude that cycle 25 is likely to be similar to or slightly stronger than cycle 24, in agreement with polar-field precursor methods for cycle 25 prediction.

Solar coronal mass ejections↗

DOE OSTI2023

Neutralization Short-Circuiting with Weak Electrolytes Erodes the Efficiency of Bipolar Membranes

Bipolar membranes (BPMs) are critical components of a variety of electrochemical energy technologies. Many electrochemical applications require the use of buffers to maintain stable, nonextreme pH environments, yet the impact of buffers or weak acids/bases on the electrochemical behavior of BPMs remains poorly understood. Here, our data for a cell containing weak electrolytes is consistent with internal pH gradients within the anion exchange membrane (AEM) or cation exchange membrane (CEM) component of the BPM that form via ionic short-circuiting processes at open-circuit. Short-circuiting results from the coupling of co-ion crossover and parasitic neutralization and leads to buffering of the bipolar interface. This phenomenon, which we term neutralization short-circuiting, serves to erode BPM efficiency by attenuating the open-circuit membrane voltage and introducing parasitic reverse bias currents associated with weak acid/base dissociation at the interface. These findings establish a mechanistic basis for the operation of BPM cells in the presence of weak acid/base electrolytes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Bismuth-Polyoxocation Coordination Networks: Controlling Nuclearity and Dimension-Dependent Photocatalysis

Bismuth-oxocluster nodes for metal–organic frameworks (MOFs) and coordination networks/polymers are less prolific than other families featuring zinc, zirconium, titanium, lanthanides, etc. However, Bi 3+ is non-toxic, it readily forms polyoxocations, and its oxides are exploited in photocatalysis. This family of compounds provides opportunity in medicinal and energy applications. Here, we show that Bi node nuclearity depends on solvent polarity, leading to a family of Bi x -sulfonate/carboxylate coordination networks with x = 1–38. Larger nuclearity-node networks were obtained from polar and strongly coordinating solvents, and we attribute the solvent’s ability to stabilize larger species in solution. Here, the strong role of the solvent and the lesser role of the linker in defining node topologies differ from other MOF syntheses, and this is due to the Bi 3+ intrinsic lone pair that leads to weak node–linker interactions. We describe this family by single-crystal X-ray diffraction (eleven structures), obtained in pure forms and high yields. Ditopic linkers include NDS (1,5-naphthalenedisulfonate), DDBS (2,2'-[biphenyl-4,4'-diylchethane-2,1-diyl] dibenzenesulphonate), and NH 2 -benzendicarboxylate (BDC). While the BDC and NDS linkers yield more open-framework topologies that resemble those obtained by carboxylate linkers, topologies with DDBS linkers appear to be in part driven by association between DDBS molecules. An in situ small-angle X-ray scattering study of Bi 38 -DDBS reveals stepwise formation, including Bi 38 -assembly, pre-organization in solution, followed by crystallization, confirming the less important role of the linker. We demonstrate photocatalytic hydrogen (H 2 ) generation with select members of the synthesized materials without the benefit of a co-catalyst. Band gap determination from X-ray photoelectron spectroscopy (XPS) and UV–vis data suggest the DDBS linker effectively absorbs in the visible range with ligand-to-Bi-node charge transfer. In addition, materials containing more Bi (larger Bi 38 -nodes or Bi 6 inorganic chains) exhibit strong UV absorption, also contributing to effective photocatalysis by a different mechanism. All tested materials became black with extensive UV–vis exposure, and XPS, transmission electron microscopy, and X-ray scattering of the black Bi 38 -framework suggest that Bi o is formed in situ, without phase segregation. This evolution leads to enhanced photocatalytic performance, perhaps due to increased light absorption.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2020

Generation and Calibration of Linear Models of Aircraft with Highly Coupled Aeroelastic and Flight Dynamics

The lightweight structures and unconventional configurations being considered for the next generation of aircraft mean that any effort to predict or control the flight dynamics is impacted by the structural dynamics. One of the most severe forms of coupling between aeroelasticity and flight dynamics is an instability called body freedom flutter. The existing tools often assume a relatively weak effect of structural dynamics on the flight dynamics, and are therefore incapable of modeling strong interactions like body freedom flutter. A method of combining different sources of data traditionally used for aeroelasticity and flight dynamics is described by reconciling many of the differences between these models. By building upon past modeling efforts, a level of familiarity in the approach is achieved. Generally the differences from the traditional approaches are subtle but significant. The traditional frequency domain flutter model in a modal coordinate system is converted to a form consistent with a time domain flight dynamics model. The time domain rational function approximation about a non-inertial coordinate system and the unique constraints for the conversion between the inertial and non-inertial coordinate systems are discussed. A consistent transformation of the states of aeroelastic models to flight dynamics models is derived, which enables the integration of data from higher fidelity computational fluid dynamics models or wind-tunnel testing. The present method of integrating multidisciplinary data was used to create models that compare well with X-56A flight-test data, including conditions past the flutter speed.

Ouellette, Jeffrey↗

DOE OSTI2023

WeakIdent: Weak formulation for identifying differential equation using narrow-fit and trimming

Data-driven identification of differential equations is an interesting but challenging problem, especially when the given data are corrupted by noise. When the governing differential equation is a linear combination of various differential terms, the identification problem can be formulated as solving a linear system, with the feature matrix consisting of linear and nonlinear terms multiplied by a coefficient vector. This product is equal to the time derivative term, and thus generates dynamical behaviors. The goal is to identify the correct terms that form the equation to capture the dynamics of the given data. We propose a general and robust framework to recover differential equations using a weak formulation with two new mechanisms, narrow-fit and trimming, for both ordinary and partial differential equations (ODEs and PDEs). The weak formulation facilitates an efficient and robust way to handle noise, and two new mechanisms, narrow-fit and trimming, improve the coefficient support and value recoveries respectively. For each sparsity level, Subspace Pursuit is utilized to find an initial set of support from the large dictionary. Then, we focus on highly dynamic regions (rows of the feature matrix), and error normalize the feature matrix in the narrow-fit step. The support is further updated via trimming the terms that contribute the least. Finally, the support set of features with the smallest Cross-Validation error is chosen as the result. A comprehensive set of numerical experiments are presented for both systems of ODEs and PDEs with various noise levels. The proposed method gives a robust recovery of the coefficients, and a significant denoising effect which can handle up to 100% noise-to-signal ratio for some equations. We compare the proposed method with several state-of-the-art algorithms for the recovery of differential equations.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Adaptation of virtual synchronous generators to dynamic conditions in power grids

Virtual synchronous generators (VSGs) are widely adopted as grid-forming controls for inverter-based resources. However, when grid conditions vary significantly as characterized by changes in short-circuit ratio (SCR) and the reactance-to-resistance (X/R) ratio, fixed-gain designs and the commonly used P–Q decoupling assumption can become inaccurate. Such conditions can degrade transient power performance, leading to oscillations, prolonged settling, and overshoot, particularly in stiff-grid operating points. This paper quantifies how grid strength and impedance-dependent coupling affect the active–reactive power dynamics of a conventional VSG over a broad range of SCR and X/R values. An adaptive VSG tuning framework is then developed by combining (i) a coupling-explicit, impedance-parameterized state-space model to enable systematic controller synthesis, (ii) a full-state-feedback law designed via pole placement to meet prescribed damping and settling-time specifications, and (iii) a physics-informed neural network (PINN)–based online grid-impedance estimator that updates controller gains in real time as grid conditions vary. Offline simulations in MATLAB/Simulink and real-time validation on an OPAL-RT platform show that the proposed method preserves consistent damping and settling behavior with reduced overshoot across wide SCR and X/R ranges, compared with fixed-gain VSG baselines.

Adaptive control↗

DOE OSTI2020

Electronic Structure of Atomically Dispersed Supported Iridium Catalyst Controls Iridium Aggregation

Supported iridium complexes, Ir(C 2 H 4 ) 2 /support, were characterized by X-ray absorption spectroscopy during a temperature ramp to 120 °C in flowing H 2 . Iridium in complexes bonded to weak and moderate electron-donor supports, SiO 2 and γ-Al 2 O 3 , underwent aggregation, forming nanoparticles and clusters, respectively. When the support was a strong electron-donor (MgO), iridium remained site-isolated. Density functional theory calculations confirm the dependence of iridium–support bond strength on the support’s electron-donor character. Coating the SiO 2 -supported complexes with 1-n-ethyl-3-methyl-imidazolium acetate enhanced electron density on the iridium, hindering its aggregation. Finally, these results demonstrate opportunities for stabilizing atomically dispersed supported noble metals under reducing conditions by choice of support/ionic liquid sheath combinations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Degradation by Kinking in Layered Cathode Materials

Layered cathode materials are commonly used in lithium and sodium ion batteries, but they are prone to degradation under electrochemical cycling during battery operation. Here we report a new type of degradation mechanism through the electrochemically induced mechanical buckling and delamination cracking of intercalation layers in a P2 Na 0.7 -Ni 0.3 Mn 0.6 Co 0.1 O 2 (Na-NMC) cathode material. Kinks form in the delaminated layers due to severe local bending, and each kink consists of a vertical array of dislocations, resulting from an easy slip between transition metal oxide layers. In situ mechanical compression experiments directly reveal the kink formation due to strong mechanical anisotropy parallel and perpendicular to the intercalation layers in single-crystal Na-NMC. In situ electrochemical experiments indicate that kinks form during the desodiation process. Our results unveil a new mechanism of electrochemically induced mechanical degradation stemming from weak interlayer bonding in layered cathode materials. In conclusion, this work has broad implications for the mitigation of degradation associated with irreversible interlayer slip in layered cathode materials.

25 ENERGY STORAGE↗

DOE OSTI2021

Epitaxy, exfoliation, and strain-induced magnetism in rippled Heusler membranes

Single-crystalline membranes of functional materials enable the tuning of properties via extreme strain states; however, conventional routes for producing membranes require the use of sacrificial layers and chemical etchants, which can both damage the membrane and limit the ability to make them ultrathin. Here we demonstrate the epitaxial growth of the cubic Heusler compound GdPtSb on graphene-terminated Al 2 O 3 substrates. Despite the presence of the graphene interlayer, the Heusler films have epitaxial registry to the underlying sapphire, as revealed by x-ray diffraction, reflection high energy electron diffraction, and transmission electron microscopy. The weak Van der Waals interactions of graphene enable mechanical exfoliation to yield free-standing GdPtSb membranes, which form ripples when transferred to a flexible polymer handle. Whereas unstrained GdPtSb is antiferromagnetic, measurements on rippled membranes show a spontaneous magnetic moment at room temperature, with a saturation magnetization of 5.2 bohr magneton per Gd. First-principles calculations show that the coupling to homogeneous strain is too small to induce ferromagnetism, suggesting a dominant role for strain gradients. Our membranes provide a novel platform for tuning the magnetic properties of intermetallic compounds via strain (piezomagnetism and magnetostriction) and strain gradients (flexomagnetism).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Interface creation on a mixed-terminated perovskite surface

In the field of complex oxide heterostructures, understanding of the initial substrate surface can be critical to fundamental studies regarding the development of emergent properties at the film–substrate interface. For this reason, a considerable amount of effort has gone into the development of techniques to achieve surfaces with single termination for a variety of perovskite single crystals. However, a decisive understanding of how an interface is created when epitaxial growth occurs on a mixed terminated surface remains lacking. Employing in situ synchrotron X-ray scattering during thin film growth by molecular beam epitaxy, we investigate the initial stages of growth on (LaAlO 3 )(Sr 2 AlTaO 6 ) (001) substrates with mixed termination. Using LaNiO 3 as a model system, we find that the surface layers of the substrate restructure during deposition such that while a NiO 2 monolayer is weakly bound, a LaO monolayer bonds strongly, effectively incorporating with (Al, Ta)O 2 from the surface and forming a La(Al, Ta)O 3 ultrathin film.  With regard to the synthesis of high-quality complex oxide heterostructures, it is important that the substrate meet an array of criteria related to the crystal structure, lattice parameter, thermodynamic properties, electrical and optical properties, and so on. In particular, the surface of the substrate should be atomically smooth and exhibit the step-terrace structure ideal for epitaxial thin film growth. Perovskite oxides with the formula ABO 3 have two possible (001) surfaces: AO (A-site termination) and BO 2 (B-site termination). The ability to consistently achieve one of these surface terminations on SrTiO 3 , i.e., TiO 2 , has helped SrTiO 3 become the predominant oxide in the field.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Intermediate time sub-diffusion and stress relaxation in ring polymer melts

The slow dynamics of non-concatenated ring melts remains a frontier problem in polymer science with implications for many soft material environments including cellular biophysics. Here, in this work, we report large-scale simulations of model ring melts that analyze the monomer and center-of-mass (CM) mean square displacements (MSD) and stress relaxation function on intermediate time and length scales. The degree of dynamical slowing down is characterized by the maximally sub-diffusive fractional time scaling exponents. The data span an exceptionally wide range of ring degrees of polymerization and stiffnesses and are not successfully organized based on the classic measure linear chain entanglement, N/N e . Rather, we find that the crossover degree of polymerization, N D , based on ring macromolecular caging that successfully allows master curves to be constructed for the long-time CM self-diffusion constant also collapses these temporal dynamic scaling exponents. Different properties display different exponents and exhibit one or two regimes of linear variation with the logarithm of N D / N . A distinct crossover of the CM-MSD and stress relaxation exponents emerges at sufficiently large N or stiffness that is not found for the monomer MSD, indicating a novel form of dynamic decoupling. This crossover aligns with the predicted critical degree of polymerization for transitioning from a weak to strong caging regime, indicative of activated transport. The latter may reflect the emergence of an intermolecular collective contribution to stress in analogy with dense soft colloidal matter. Suggestions are made for future theoretical work to address the rich patterns of behavior discovered.

Anomalous diffusion↗

DOE OSTI2024

Invariant amplitudes, unpolarized cross sections, and polarization asymmetries in neutrino-nucleon and antineutrino-nucleon elastic scattering

At leading order in weak and electromagnetic couplings, cross sections for (anti)neutrino-nucleon elastic scattering are determined by four nucleon form factors that depend on the momentum transfer Q 2 . Including radiative corrections in the Standard Model and potential new physics contributions beyond the Standard Model, eight invariant amplitudes are possible, depending on both Q 2 and the (anti)neutrino energy E ν . We review the definition of these amplitudes and use them to compute both unpolarized and polarized observables including radiative corrections. We show that unpolarized accelerator neutrino cross-section measurements can probe new physics parameter space within the constraints inferred from precision beta decay measurements. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Towards a classification of bifurcations in Vlasov equations

Here, we propose a classification of bifurcations of Vlasov equations, based on the strength of the resonance between the unstable mode and the continuous spectrum on the imaginary axis. We then identify and characterize a new type of generic bifurcation where this resonance is weak, but the unstable mode couples with a stable mode and a Casimir invariant of the system to form a size-3 Jordan block. We derive a three-dimensional reduced noncanonical Hamiltonian system describing this bifurcation. Comparison of the reduced dynamics with direct numerical simulations on a test case gives excellent agreement. We finally discuss the relevance of this bifurcation to specific physical situations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗