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NASA NTRS1992

Adaptive low-bandwidth tracking of Galileo and Pioneer 10 carriers

In the Deep Space Network, tracking of residual carrier phase typically occurs with a fixed-bandwidth phase-locked loop using a bandwidth sufficiently wide to prevent loss of lock under worst-case conditions of signal dynamics, received signal phase noise, and receiver phase noise. Much of the time, however, such a high bandwidth is not required and may inflict unnecessarily heavy penalties on loop signal-to-noise ratios. This article describes a technique for improving tracking performance by permitting initial tracking at narrow bandwidths and gradually widening the loop as needed. The cost is a requirement for signal buffering, which is relatively inexpensive for low data rate applications. Results based on off-line processing of recorded carrier data from Galileo and Pioneer 10 are presented, and show potential 10-16 dB gains in loop SNR over worst-case fixed-bandwidth tracking.

Watola, D. A.↗

DOE OSTI2024

Dynamical Nonlinear Inversion of the Surface Photovoltage at Si(100)

A surface photovoltage (SPV) is observed whenever a doped semiconductor with non-negligible band bending is illuminated by light and charge carriers are excited across the band gap. The sign of the SPV depends on the nature of the doping, the amplitude of the SPV increases with the fluence of the light illumination up to a saturation value, which is determined by the doping concentration. We have investigated Si(100) samples with well-characterized doping levels over a wide range of illumination fluences. Surprisingly, the sign of the SPV upon illumination with 532 nm photons reverses for some p-doping concentrations at high fluences. This is a new effect associated with a crossover between electronic excitations in the bulk and at the surface of the semiconductor.

14 SOLAR ENERGY↗

NASA NTRS1999

Transverse Mode Dynamics of VCSELs Through Space-Time Domain Simulation

Modeling and simulation are important to understand laser operation and to optimize and design device functions. Numerical simulation of VCSEL (Vertical Cavity Surface Emitting Lasers) has been largely based on solving time-independent Helmholtz equation or time dependent coupled mode equations. There are various advantages for choosing these approaches. However, the disadvantages are also apparent. The former cannot handle dynamical mode competition seen in VCSELs, while the latter assumes a given type and number of modes a priori. Furthermore, the microscopic physics of heterstructures and electron-hole plasma is very often represented by a few parameters such as linear gain coefficients and the linewidth enhancement factor. These are over simplification of space and frequency (wavelength) dependent gain and refractive index functions. When the space-time dynamical operation of VCSELs becomes important, these simple approximations become questionable. In this paper, we apply a recently developed model for edge-emitting lasers to a gain guided VCSEL for space-time domain simulation. This model takes into account the actual nonlinear dependence of gain and refractive index on frequency and carrier density within the frame work of the effective Bloch equations. The corresponding partial differential equations are solved directly by finite difference methods. Laser behavior with increasing pumping current is investigated in detail. Special attention is paid to the dynamical competition of the transverse modes.

Goorjian, Peter M.↗

DOE OSTI2020

A new perspective on lone pair dynamics in halide perovskites

Halide perovskites form the foundation of an emerging class of materials for broad application in renewable and sustainable applications, including photocatalysis and solar energy harvesting. These materials exhibit beneficial photophysical properties, including bandgaps suitable for solar energy harvesting and efficient charge screening that underlies efficient charge carrier separation and resistance to defects. For organic–inorganic hybrid perovskites, these benefits are thought to arise, in part, from dipolar molecular cations that can reorient in response to charged particles and defects. In this work, we provide a similar perspective for inorganic metal halide perovskites, which do not contain molecular species with permanent dipoles. We discuss how lone pair electrons lead to dipolar ions that exhibit dynamics in analogy with traditional molecular plastic crystals and hybrid perovskites. We argue that further understanding these electronic plastic crystal motions with first principles simulations and synchrotron scattering can help create a basic understanding of photophysical properties of metal halide perovskites and inform the design of advanced functional materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Data Analytics and Visualization of Energy Systems for Critical Infrastructure Insights

Modernization of energy systems including transportation facilities provides opportunities for increased efficiency, expansion of commerce and meeting industry and federal goals. A significant increase in electrical demand is projected to meet these needs, which concentrates at facilities such as airports. For example, Xcel Energy working with two airports in their service area recently published information projecting an up to fivefold increase in electricity demand in the next 25 years [1]. Concurrently, the US Government Accountability Office (GAO) recently surveyed 30 commercial service airports identifying more than 300 outages of more than 5 minutes between 2015 and 2022 [2]. Power, reliability, and resilience planning becomes more important to safely maintain operations and the flow of commerce with fewer energy carriers providing necessary energy to safely move passengers and goods. NREL proposes to develop methodologies to allow owners, utilities, and federal agencies to dynamically analyze, forecast, and manage energy loads at airports, focused upon maintaining the flow of commerce in an efficient, sustainable, and resilient way. To address these energy challenges, a suite of technologies and methodologies can be leveraged to validate concepts, inform design, de-risk solutions and optimize energy management during deployment. These technologies include digitalization of energy systems, microgrid methodologies, and related energy technologies for building and vehicle loads. [1] Electrifying Airport Ecosystems - https://www.enterprisemobility.com/content/dam/enterpriseholdings/marketing/innovation-in-mobility/vehicle-innovation/airport-electrification-study-full-report-2024.pdf [2] Airport Infrastructure: Selected Airport's Efforts to Enhance Electrical Resilience https://www.gao.gov/products/gao-23-105203.

critcal infrastructure↗

DOE OSTI2024

Defect-Limited Mobility and Defect Thermochemistry in Mixed A-Cation Tin Perovskites: (CH3NH3)1-xCsxSnBr3

Hybrid organic-inorganic semiconductors crystallizing in the perovskite structure present a significant opportunity for realizing defect-tolerant semiconductors. In this work, we examine the solid solution, (CH3NH3)1-xCsxSnBr3, and identify the thermochemistry dictating the intrinsic carrier concentrations and how local structural distortions influences this electronic behavior. This family of compounds exhibits the expected systematic trend in decreasing optical gap with the cesium to methylammonium A-site mixing ratio, x, in the visible region. However, the carrier mobility, as determined from time-resolved microwave conductivity measurements, trends opposite to that expected from first-principles calculations combined with Boltzmann scattering theory calculations of the carrier mobility. We propose that this is a result of increasing carrier scattering with x in (CH3NH3)1-xCsxSnBr3 due to a significant increase in the carrier density with x. By examining the dependence of the carrier density as a function of x, we infer the compositional-dependence of the average enthalpy and nonconfigurational entropy per defect. While diffraction reveals a cubic aristotypic perovskite structure as a function of x at room temperature, the pair distribution functions obtained from synchrotron X-ray total scattering from these materials are better described by symmetry-adapted displacement modes of the Pm3m crystal structure, which we attribute to a large degree of anharmonic dynamics of the atom positions. This analysis shows that CH3NH3+-rich compositions retain mostly linear Sn-Br-Sn bonding environments through the displacements, while Cs+-rich compositions lead to more significantly bent Sn-Br-Sn environments. We propose that these bent bonding arrangements in Cs-rich compositions yield a higher propensity for defect formation. This also provides a rationale for carrier trapping that gives rise to anomalous microwave transients. Together, these results provide insight into the structure-dynamics-properties relationships in this highly anharmonic system with high amplitude atomic motions and low defect formation energies.

defect thermochemistry↗

DOE OSTI2024

The role of hydrogen as long-duration energy storage and as an international energy carrier for electricity sector decarbonization

With countries and economies around the globe increasingly relying on non-dispatchable variable renewable energy (VRE), the need for effective energy storage and international carriers of low-carbon energy has intensified. This study delves into hydrogen's prospective, multifaceted contribution to decarbonizing the electricity sector, with emphasis on its utilization as a scalable technology for long-duration energy storage and as an international energy carrier. Using Japan as a case study, based on its ambitious national hydrogen strategy and plans to import liquefied hydrogen as a low-carbon fuel source, we employ advanced models encompassing capacity expansion and hourly dispatch. We explore diverse policy scenarios to unravel the timing, quantity, and operational intricacies of hydrogen deployment within a power system. Our findings highlight the essential role of hydrogen in providing a reliable power supply by balancing mismatches in VRE generation and load over several weeks and months and reducing the costs of achieving a zero-emission power system. The study recommends prioritizing domestically produced hydrogen, leveraging renewables for cost reduction, and strategically employing imported hydrogen as a risk hedge against potential spikes in battery storage and renewable energy costs. Furthermore, the strategic incorporation of hydrogen mitigates system costs and enhances energy self-sufficiency, informing policy design and investment strategies aligned with the dynamic global energy landscape.

08 HYDROGEN↗

DOE OSTI2024

Label-Free Anti-Brownian Trapping of Single Nanoparticles in Solution

Today, biomolecular nanoparticles are prevalent as diagnostic tools and molecular delivery carriers, and it is particularly useful to examine individuals within a sample population to quantify the variations between objects and directly observe the molecular dynamics involving these objects. Using interferometric scattering as a highly sensitive label-free detection scheme, we recently developed the interferometric scattering anti-Brownian electrokinetic (ISABEL) trap to hold a single nanoparticle in solution for extended optical observation. In this perspective, we describe how we implemented this trap, how it extends the capabilities of previous ABEL traps, and how we have begun to study individual carboxysomes, a fascinating biological carbon fixation nanocompartment. By monitoring single nanocompartments for seconds to minutes in the ISABEL trap using simultaneous interferometric scattering and fluorescence spectroscopy, we have demonstrated single-compartment mass measurements, cargo-loading trends, and redox sensing inside individual particles. These experiments benefit from rich multiplexed correlative measurements utilizing both scattering and fluorescence with many exciting future capabilities within reach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1996

P and W Cryogenic Fluid-Film Bearing and Seal Technology Development and Implementation

This presentation will summarize Pratt & Whitney's past, present, and future activities toward cryogenic fluid-film bearing and seal technology development and implementation. The three major areas of focus for this technology are analytical models and design tools, component testing, and technology implementation. The analytical models and design tools area will include a summary of current tools along with an overview of P&W's new full 3-D Navier-Stokes solution for hydrostatic bearings, HYDROB3D. P&W's comprehensive component test program, including teaming with the Air Force Phillips Laboratory, NASA's Marshall Space Flight Center, and Carrier Corporation, will be outlined. Component test programs consisting of material development and testing, surface patterns/roughness, pocket and orifice geometry variations, and static and dynamic performance of both journal and thrust bearings will be summarized. Finally, the technology implementation area will show the benefits and plans for P&W to incorporate this technology into products.

Pelfrey, Philip C.↗

NASA NTRS2021

Two-Spacecraft Orbiting in Opposition to Enable Bistatic Radar Observations Around an Asteroid

Fundamental answers about the origin and evolution of the Solar System hinge on our ability to image in detail the 3D interior structure of small bodies at highresolution. By collecting radar measurements we can ultimately create 3D maps of the interior structure. In this study we focus our attention on a specific mission scenario which consists of a carrier spacecraft and two daughter spacecraft sent to orbit the asteroid Apophis. The orbits of the spacecraft are optimized to maximize radar measurements by dynamically modeling the harmonics and solar radiation pressure. For long mission durations, orbital correction maneuvers maintain the spacecraft in formation.

Anderson, Rodney L.↗

DOE OSTI2022

Weak Electron–Phonon Coupling and Enhanced Thermoelectric Performance in n-type PbTe–Cu 2 Se via Dynamic Phase Conversion

This study investigates Ga-doped n-type PbTe thermoelectric materials and the dynamic phase conversion process of the second phases via Cu 2 Se alloying. Introducing Cu 2 Se enhances its electrical transport properties while reducing its lattice thermal conductivity (κlat) via weak electron–phonon coupling. Additionally, Cu 2 Te and CuGa(Te/Se) 2 (tetragonal phase) nanocrystals precipitate during the alloying process, resulting in Te vacancies and interstitial Cu in the PbTe matrix. At room temperature, Te vacancies and interstitial Cu atoms serve as n-type dopants, increasing the carrier concentration and electrical conductivity from ≈1.18 × 10 19 cm –3 and ≈1870 S cm –1 to ≈2.26 × 10 19 cm –3 and ≈3029 S cm –1 , respectively. With increasing temperature, the sample exhibits a dynamic change in Cu 2 Te content and the generation of a new phase of CuGa(Te/Se) 2 (cubic phase), strengthening the phonon scattering and obtaining an ultralow k lat . Pb 0.975 Ga 0.025 Te-3%CuSe exhibits a maximum figure of merit of ≈1.63 at 823 K, making it promising for intermediate-temperature device applications.

36 MATERIALS SCIENCE↗

NASA NTRS1976

Linear minimum variance filters applied to carrier tracking

A new approach is taken to the problem of tracking a fixed amplitude signal with a Brownian-motion phase process. Classically, a first-order phase-lock loop (PLL) is used; here, the problem is treated via estimation of the quadrature signal components. In this space, the state dynamics are linear with white multiplicative noise. Therefore, linear minimum-variance filters, which have a particularly simple mechanization, are suggested. The resulting error dynamics are linear at any signal/noise ratio, unlike the classical PLL. During synchronization, and above threshold, this filter with constant gains degrades by 3 per cent in output rms phase error with respect to the classical loop. However, up to 80 per cent of the maximum possible noise improvement is obtained below threshold, where the classical loop is nonoptimum, as demonstrated by a Monte Carlo analysis. Filter mechanizations are presented for both carrier and baseband operation.

Gustafson, D. E.↗

DOE OSTI2020

Observation of attosecond electron dynamics in the photoelectron momentum distribution of atoms using few-cycle laser pulses

The method of time-resolved measurement with ultrashort laser pulses is vital to the development of attosecond science. Pump-probe measurements using a train of attosecond pulses in combination with a near-infrared (NIR) multicycle driving laser have been successful in capturing the intercycle electron dynamics which repeats every optical cycle and leads to above-threshold ionization (ATI) spectra in the frequency domain. Here in this work, we study the effect of a carrier-envelope phase (CEP) in a few-cycle (< 6 fs) NIR laser pulse on the photoelectron momentum distribution (PMD) of a hydrogen atom and show that interference patterns in a PMD change dramatically with CEPs in the few-cycle regime. When the few-cycle driving laser pulse has a sine shape, the double-slit interference with characteristic modulation of ATI peaks dominates the PMD. On the other hand, when the driving pulse has a cosine shape, the holographical interference featured by a spider-like pattern is isolated. Our results suggest that the CEP-stable few-cycle laser pulses can be used to identify different types of intracycle interference structures in a PMD which reveal the underlying subcycle electron dynamics on an attosecond timescale.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2025

Resolving the Solvation Structure and Transport Properties of Aqueous Zinc Electrolytes from Salt-in-Water to Water-in-Salt Using Neural Network Potential

Zn Cl 2 solutions are promising electrolytes for aqueous zinc-ion batteries. Here, we report a joint computational and experimental study of the structural and dynamic properties of aqueous Zn Cl 2 electrolytes with concentrations ranging from salt-in-water to water-in-salt (WIS). By developing a neural network potential (NNP) model, we perform molecular dynamics (MD) simulations with accuracy but at much larger lengths and longer timescales. The NNP predicted structures are validated by the structure factors measured by X-ray total scattering experiments. The MD trajectories provide a comprehensive and quantitative picture of the Zn 2 + solvation shell structures. Additionally, we find that the O − H covalent bonds in water are strengthened with increasing salt concentration, thus expanding the electrochemical stability window of aqueous electrolytes. In terms of dynamic properties, the calculated and experimentally measured conductivities are in good agreement. Through the analysis of the calculated cation transference number, we propose a three-stage charge carrier transport mechanism with increasing concentration: independent ion transport, strongly correlated ion transport, and small positive charge carrier diffusion through negatively charged polymeric clusters. Our study provides fundamental atomic scale insights into the structure and transport properties of the Zn Cl 2 electrolyte that can aid the optimization and development of WIS electrolytes. Published by the American Physical Society 2025

25 ENERGY STORAGE↗

DOE OSTI2023

Vapor-Deposited n = 2 Ruddlesden–Popper Interface Layers Aid Charge Carrier Extraction in Perovskite Solar Cells

Interfacial passivation with bulky organic cations such as phenetylammonium iodide has enabled high performance for metal halide perovskite optoelectronic devices. However, the homogeneity of these interfaces and their formation dynamics are poorly understood. Here we study how Ruddlesden-Popper 2D phases form at a 3D perovskite interface when the 2D precursors are introduced via solution or via vapor. When using vapor deposition, we observe uniform coverage of the capping layer and the formation of a predominantly n = 2 Ruddlesden-Popper phase. In contrast, when using solution deposition, we observe the presence of a mixture of n = 2 and n = 1 in the film and the formation of aggregates of the organic cations. As a result of the better phase purity and uniformity, vapor deposition enables higher median solar cell performance with narrower distribution compared to solution-treated films. This study provides fundamental information that the perovskite community can use to better design capping layers to achieve higher charge extraction efficiencies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Charge Carrier Induced Structural Ordering And Disordering in Organic Mixed Ionic Electronic Conductors

Operational stability underpins the successful application of organic mixed ionic-electronic conductors (OMIECs) in a wide range of fields, including biosensing, neuromorphic computing, and wearable electronics. Here in this work, both the operation and stability of a p-type OMIEC material of various molecular weights are investigated. Electrochemical transistor measurements reveal that device operation is very stable for at least 300 charging/discharging cycles independent of molecular weight, provided the charge density is kept below the threshold where strong charge–charge interactions become likely. When electrochemically charged to higher charge densities, an increase in device hysteresis and a decrease in conductivity due to a drop in the hole mobility arising from long-range microstructural disruptions are observed. By employing operando X-ray scattering techniques, two regimes of polaron-induced structural changes are found: 1) polaron-induced structural ordering at low carrier densities, and 2) irreversible structural disordering that disrupts charge transport at high carrier densities, where charge–charge interactions are significant. These operando measurements also reveal that the transfer curve hysteresis at high carrier densities is accompanied by an analogous structural hysteresis, providing a microstructural basis for such instabilities. This work provides a mechanistic understanding of the structural dynamics and material instabilities of OMIEC materials during device operation.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Symmetry instability induced by topological phase transitions

The symmetry-topology interplay dictates how to define order parameters and classify material ordered phases. However, current understanding of this interplay has been predominately approached from a one-sided perspective, with topological states being classified within the constraints imposed by specific fixed symmetries. Here, in this study, we complete this full circle by demonstrating spontaneous symmetry breaking that results from a periodic alteration of topological phases induced by light in a centrosymmetric Dirac material ZrTe 5 . The distinguishing feature is the observation of robust correlation and striking anomalies in the fluence and temperature dependence of key transport parameters. First, both shift current 𝐽 𝑠 and displacement current 𝐽 𝑑 , arising from interband transition and infrared phonon driving, respectively, along with charge carrier pumping, exhibit similar behaviors. Second, they all peak at similar low pump fluence, followed by a subsequent reduction as the fluence further increases. This behavior cannot be explained by conventional energetically allowed, direct excitations. Third, all the three observables exhibit anomalies when they approach the topological phase transition temperature. These results highlight the unique low-energy pumping behaviors in ZrTe 5 , characterized by reversible fluence dependence and a “hinge-like” interaction that connects various electronic and lattice observables, including phonons, charge carriers, and currents. Our findings, supported by model analysis, provide key insights into the fragility of crystalline (inversion) and time-reversal symmetries during the dynamics of topological phase transitions. This fragility drives spontaneous symmetry breaking, evidenced by the synchronized emergence of off-resonant infrared phonons and broken-symmetry photocurrents.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2010

First Results of Venus Express Spacecraft Observations with Wettzell

The ESA Venus Express spacecraft was observed at X-band with the Wettzell radio telescope in October-December 2009 in the framework of an assessment study of the possible contribution of the European VLBI Network to the upcoming ESA deep space missions. A major goal of these observations was to develop and test the scheduling, data capture, transfer, processing, and analysis pipeline. Recorded data were transferred from Wettzell to Metsahovi for processing, and the processed data were sent from Mets ahovi to JIVE for analysis. A turnover time of 24 hours from observations to analysis results was achieved. The high dynamic range of the detections allowed us to achieve a milliHz level of spectral resolution accuracy and to extract the phase of the spacecraft signal carrier line. Several physical parameters can be determined from these observational results with more observational data collected. Among other important results, the measured phase fluctuations of the carrier line at different time scales can be used to determine the influence of the solar wind plasma density fluctuations on the accuracy of the astrometric VLBI observations.

Calves, Guifre Molera↗