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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS2006

Special Semaphore Scheme for UHF Spacecraft Communications

A semaphore scheme has been devised to satisfy a requirement to enable ultrahigh- frequency (UHF) radio communication between a spacecraft descending from orbit to a landing on Mars and a spacecraft, in orbit about Mars, that relays communications between Earth and the lander spacecraft. There are also two subsidiary requirements: (1) to use UHF transceivers, built and qualified for operation aboard the spacecraft that operate with residual-carrier binary phase-shift-keying (BPSK) modulation at a selectable data rate of 8, 32, 128, or 256 kb/s; and (2) to enable low-rate signaling even when received signals become so weak as to prevent communication at the minimum BPSK rate of 8 kHz. The scheme involves exploitation of Manchester encoding, which is used in conjunction with residual-carrier modulation to aid the carrier-tracking loop. By choosing various sequences of 1s, 0s, or 1s alternating with 0s to be fed to the residual-carrier modulator, one would cause the modulator to generate sidebands at a fundamental frequency of 4 or 8 kHz and harmonics thereof. These sidebands would constitute the desired semaphores. In reception, the semaphores would be detected by a software demodulator.

Butman, Stanley↗
NASA NTRS1972

A high speed sequential decoder

The performance and theory of operation for the High Speed Hard Decision Sequential Decoder are delineated. The decoder is a forward error correction system which is capable of accepting data from binary-phase-shift-keyed and quadriphase-shift-keyed modems at input data rates up to 30 megabits per second. Test results show that the decoder is capable of maintaining a composite error rate of 0.00001 at an input E sub b/N sub o of 5.6 db. This performance has been obtained with minimum circuit complexity.

Lum, H., Jr.↗
NASA NTRS2011

Spaceflight Ka-Band High-Rate Radiation-Hard Modulator

A document discusses the creation of a Ka-band modulator developed specifically for the NASA/GSFC Solar Dynamics Observatory (SDO). This flight design consists of a high-bandwidth, Quadriphase Shift Keying (QPSK) vector modulator with radiation-hardened, high-rate driver circuitry that receives I and Q channel data. The radiationhard design enables SDO fs Ka-band communications downlink system to transmit 130 Mbps (300 Msps after data encoding) of science instrument data to the ground system continuously throughout the mission fs minimum life of five years. The low error vector magnitude (EVM) of the modulator lowers the implementation loss of the transmitter in which it is used, thereby increasing the overall communication system link margin. The modulator comprises a component within the SDO transmitter, and meets the following specifications over a 0 to 40 C operational temperature range: QPSK/OQPSK modulator, 300-Msps symbol rate, 26.5-GHz center frequency, error vector magnitude less than or equal to 10 percent rms, and compliance with the NTIA (National Telecommunications and Information Administration) spectral mask.

Jaso, Jeffery M.↗
NASA NTRS2005

A Simple Semaphore Signaling Technique for Ultra-High Frequency Spacecraft Communications

For planetary lander missions such as the upcoming Phoenix mission to Mars, the most challenging phase of the spacecraft-to-ground communications is during the critical phase termed entry, descent, and landing (EDL). At 8.4 GHz (X-band), the signals received by the largest Deep Space Network (DSN) antennas can be too weak for even 1 bit per second (bps) and therefore not able to communicate critical information to Earth. Fortunately, the lander s ultra-high frequency (UHF) link to an orbiting relay can meet the EDL requirements, but the data rate needs to be low enough to fit the capability of the UHF link during some or all of EDL. On Phoenix, the minimum data rate of the as-built UHF radio is 8 kbps and requires a signal level at the Odyssey orbiter of at least -120 dBm. For lower signaling levels, the effective data rate needs to be reduced, but without incurring the cost of rebuilding and requalifying the equipment. To address this scenario, a simple form of frequency-shift keying (FSK) has been devised by appropriately programming the data stream that is input to the UHF transceiver. This article describes this technique and provides performance estimates. Laboratory testing reveals that input signal levels at -140 dBm and lower can routinely be demodulated with the proposed signaling scheme, thereby providing a 20-dB and greater margin over the 8-kbps threshold.

Butman, S.↗
NASA NTRS1978

Differential encoding for multiple amplitude and phase shift keying systems

Because of the symmetry in most two-dimensional signal constellations, ambiguities exist at the receiver as to the exact phase orientation of the received signal set. In PSK systems, this ambiguity is resolved by the use of differential encoding. This paper presents differential encoding techniques which can be used with a variety of symmetric signal sets to remove their phase ambiguity. While not proven to be optimum, the techniques do have low performance penalties relative to the uncoded performance. The key to reducing the performance penalty is to use the minimum amount of differential encoding necessary to resolve the ambiguity. Examples of encoding techniques for several common signal constellations are given, including their performance penalties.

Weber, W. J., III↗
NASA NTRS2012

RFI Risk Reduction Activities Using New Goddard Digital Radiometry Capabilities

The Goddard Radio-Frequency Explorer (GREX) is the latest fast-sampling radiometer digital back-end processor that will be used for radiometry and radio-frequency interference (RFI) surveying at Goddard Space Flight Center. The system is compact and deployable, with a mass of about 40 kilograms. It is intended to be flown on aircraft. GREX is compatible with almost any aircraft, including P-3, twin otter, C-23, C-130, G3, and G5 types. At a minimum, the system can function as a clone of the Soil Moisture Active Passive (SMAP) ground-based development unit [1], or can be a completely independent system that is interfaced to any radiometer, provided that frequency shifting to GREX's intermediate frequency is performed prior to sampling. If the radiometer RF is less than 200MHz, then the band can be sampled and acquired directly by the system. A key feature of GREX is its ability to simultaneously sample two polarization channels simultaneously at up to 400MSPS, 14-bit resolution each. The sampled signals can be recorded continuously to a 23 TB solid-state RAID storage array. Data captures can be analyzed offline using the supercomputing facilities at Goddard Space Flight Center. In addition, various Field Programmable Gate Array (FPGA) - amenable radiometer signal processing and RFI detection algorithms can be implemented directly on the GREX system because it includes a high-capacity Xilinx Virtex-5 FPGA prototyping system that is user customizable.

Bradley, Damon↗
DOE OSTI2026

Protonation Dynamics of Confined Ethanol–Water Mixtures in H-ZSM-5 from Machine Learning-Driven Metadynamics

Zeolites are indispensable heterogeneous catalysts in industrial chemical processes, valued for their strong Brønsted acidity, well-defined microporous frameworks, and tunable pore structures. Their catalytic activity arises primarily from Brønsted acid sites (BAS), typically present as bridging hydroxyl groups (Si–OH–Al). Under aqueous reaction conditions, these protons interact dynamically with water and alcohol molecules, leading to complex solvation and protonation behavior within confined pores. In this study, we investigate the protonation equilibrium occurring between ethanol and water at the BAS of acidic zeolites under varying hydration levels, i.e., C2H5OH–(H2O)n, n=1–4. Local structure was analyzed through an adaptive-learning global optimization algorithm, while enhanced sampling molecular dynamics simulations with Well-Tempered Metadynamics (WMetaD) and machine learning interatomic potentials (MLPs) provide free-energy surfaces (FES) at variable hydration levels. The results reveal a strong dependence of proton localization on the degree of hydration. At low hydration (1 water molecule), the proton resides predominantly on ethanol; with 2 water molecules, it shifts toward water, and at higher hydration (3 or more water molecules), it becomes extensively delocalized over the water cluster. These findings underscore the critical role of solvation in modulating acid site behavior and suggest that a minimum of three water molecules is necessary to fully stabilize the proton on water within the zeolite framework. This solvation threshold has significant implications for catalytic processes, particularly in biomass conversion reactions where alcohol protonation is a key step in dehydration mechanisms.

machine learning↗
DOE OSTI2026

Mountain Basin Controls on the Snow-to-Streamflow Signal: An AIC-Weighted Multiple Linear Regression Framework

A regression-based analysis quantifies how basin characteristics modulate the snow-to-streamflow signal. First, we use the ERA5-Land reanalysis gridded product (European Centre for Medium Range Weather Forecasts reanalysis 5 -Land component) for 4,655 hydrologic unit code - 10 (HUC10) mountain basins across the western United States (US) for water years 1987–2024. Linear regressions are performed for peak snow water equivalent (SWE) and annual streamflow for each mountain basin. Models use ordinary least squares in Python’s statsmodels package. After which, an Akaike Information Criterion (AIC)–weighted ensemble multiple linear regression (MLR) framework with 47 watershed traits is used to predict the linear regression coefficient of determination (r-squared) defining the ability of peak SWE to predict annual streamflow across all mountain basin. Predictor sets are constrained to avoid multicollinearity by excluding models with variance inflation factors (VIF) greater than 5. Mountain basin traits included in the MLR include seasonal climate, topography, vegetation type and structure, and bedrock geology. Accepted models are considered if their AIC is within 2.0 of the model with the minimum AIC, or best model. To compare predictor influence across acceptable models, we computed standardized regression coefficients. To evaluate structural redundancy among models, we constructed binary inclusion vectors for each acceptable model, denoting whether a predictor was present (1) or absent (0). Core predictor variables are defined as occurring in at least 67% of the acceptable models. For this regional analysis, only one model was found acceptable, with higher snow-to-streamflow translation (higher r-squared) occurring in colder mountain basins with higher relative winter precipitation, more snow accumulation and a lower fraction of annual precipitation that falls in the spring and summer. The second component of the data package uses previously published, high-resolution output from an integrated hydrological model of the East River watershed using the U.S. Geological Survey Groundwater and Surface water Flow model (GSFLOW, doi:10.15485/1998576). East River MLR expands upon the approach described above to explore the response of five streamflow metrics—annual streamflow, runoff efficiency, 7-day minimum flow, low-flow duration, and non-perennial stream fraction to snow system indicators including peak SWE, snow-covered area, snow disappearance date, and the fraction of basin area characterized by low-to-no snow, as well as seasonal precipitation and temperature, and annual hydrologic variables representing soil moisture, evapotranspiration (ET), the partitioning of incoming precipitation to evapotranspiration (ET/P), groundwater storage, and groundwater inflow to streams. MLR was done on all water years (P0: 1987-2024) and for each period as determined in the split analysis using pooled regression techniques (P1: 1987-2011 and P2: 2012-2024) to evaluate shifting predictor variable emphasis on streamflow generation. Results indicate that since 2012, peak SWE has lost statistical strength in its prediction of annual streamflow and runoff efficiency, and the indirect influence of spring temperature has emerged as critically important. Low-flow metrics remain largely influenced by soil moisture, vegetation water use and groundwater inflows with summer precipitation becoming a direct influence on minimum summer flow. Together, these data and Python-based analysis tools provide a framework for identifying the key watershed characteristics that control how streamflow responds to snow from year to year. The package also helps quantify uncertainty in statistical models and assess how snow–streamflow relationships vary across regions and over time. This dataset contains comma-separated values files (.csv), text files (.txt), python code files (.py), figure files (.png), and shapefiles (.cpg, .dbf, .prj, .sbn, .sbx, .shp, .xml). Further details on file contents and MLR execution can be found in the readme file and the FLMD files. Work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2010

Algorithm That Synthesizes Other Algorithms for Hashing

An algorithm that includes a collection of several subalgorithms has been devised as a means of synthesizing still other algorithms (which could include computer code) that utilize hashing to determine whether an element (typically, a number or other datum) is a member of a set (typically, a list of numbers). Each subalgorithm synthesizes an algorithm (e.g., a block of code) that maps a static set of key hashes to a somewhat linear monotonically increasing sequence of integers. The goal in formulating this mapping is to cause the length of the sequence thus generated to be as close as practicable to the original length of the set and thus to minimize gaps between the elements. The advantage of the approach embodied in this algorithm is that it completely avoids the traditional approach of hash-key look-ups that involve either secondary hash generation and look-up or further searching of a hash table for a desired key in the event of collisions. This algorithm guarantees that it will never be necessary to perform a search or to generate a secondary key in order to determine whether an element is a member of a set. This algorithm further guarantees that any algorithm that it synthesizes can be executed in constant time. To enforce these guarantees, the subalgorithms are formulated to employ a set of techniques, each of which works very effectively covering a certain class of hash-key values. These subalgorithms are of two types, summarized as follows: Given a list of numbers, try to find one or more solutions in which, if each number is shifted to the right by a constant number of bits and then masked with a rotating mask that isolates a set of bits, a unique number is thereby generated. In a variant of the foregoing procedure, omit the masking. Try various combinations of shifting, masking, and/or offsets until the solutions are found. From the set of solutions, select the one that provides the greatest compression for the representation and is executable in the minimum amount of time. Given a list of numbers, try to find one or more solutions in which, if each number is compressed by use of the modulo function by some value, then a unique value is generated.

James, Mark↗
DOE OSTI2025

Terra-Populus v0.1: A Python Library for LandScan High-Definition Population Analysis and Modeling

The terra-populus library is designed for use by the LandScan HD technical team, offering a streamlined set of tools for generating and updating LandScan HD datasets from foundational building-level data, referred to as 'molecules,' provided by the building-level attribution team. This document serves as the primary technical documentation for terra-populus. Version 0.1 of the library includes the core modeling components necessary for LandScan HD production. It enables the generation of the LandScan HD Baseline dataset as well as corresponding confidence measures for the occupancy rates used. Parameters have been included for incorporating damaged building indicators and changes in population, to faciliate the creation of rapid updates for LandScan HD. Future iterations of terra-populus will introduce tools for creating a confidence index, and quantifying and propagating uncertainty, facilitating the creation of probabilistic LandScan HD outputs. This report provides an overview of the tools available in the library and the corresponding code implementations. One of the key advancements implemented in terra-populus is a redefinition of the atomic modeling unit for LandScan HD. Traditionally, the LandScan HD vector analytical framework has generated population estimates at the building sub-component (molecule) level. However, terra-populus adopts a building-level modeling approach. This shift is an operational decision aimed at aligning LandScan HD outputs with confidence measures, which are computed and validated at the building level (confidence measures are not included in this version of terra-populus, aside from those associated with the occupancy rates). Additional advancements to the LandScan HD modeling, as implemented by terra-populus, include a minimum population value parameter and an auto assignment of building floor counts. The population minimum value was implemented to prevent buildings and subsequent LandScan HD pixels that contained small values that may not rasterize in production. An 'auto' value has been included as a method for dealing with buildings lacking floor count information, where it is the average floor count of all other buildings with a residential building use type tag. The logic behind this is to remain consistent with the current logic employed for dealing with building use type null instances, where a null use type is defaulted to residential since it is the most common building type. The auto logic is intended to apply the most common building floor count of the most common type of buildings. The tools provided in terra-populus represent a significant step forward in improving the efficiency, reproducibility, and transparency of the LandScan HD modeling process. As the library evolves, it will continue to serve as a foundational resource for high-resolution population modeling.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
NASA NTRS2008

Chandra X-ray Grating Spectrometry of Eta Carinae near X-ray Minimum: I. Variability of the Sulfur and Silicon Emission Lines

We report on variations in important X-ray emission lines in a series of Chandra grating spectra of the supermassive colliding wind binary star eta Car, including key phases around the X-ray minimum/periastron passage in 2003.5. The X-rays arise from the collision of the slow, dense wind of eta Car with the fast, low-density wind of an otherwise hidden companion star. The X-ray emission lines provide the only direct measure of the flow dynamics of the companion's wind along the wind-wind collision zone. We concentrate here on the silicon and sulfur lines, which are the strongest and best resolved lines in the X-ray spectra. Most of the line profiles can be adequately fit with symmetric Gaussians with little significant skewness. Both the silicon and sulfur lines show significant velocity shifts and correlated increases in line widths through the observations. The R = forbidden-to-intercombination ratio from the Si XIII and S XV triplets is near or above the low-density limit in all observations, suggesting that the line-forming region is > 1.6 stellar radii from the companion star, and that the emitting plasma may be in a non-equilibrium state. We show that simple geometrical models cannot simultaneously fit both the observed centroid variations and changes in line width as a function of phase. We show that the observed profiles can be fitted with synthetic profiles with a reasonable model of the emissivity along the wind-wind collision boundary. We use this analysis to help constrain the line formation region as a function of orbital phase, and the orbital geometry. Subject headings: X-rays: stars -stars: early-type-stars: individual (q Car)

Henley, D. B.↗
NASA NTRS1985

Combined trellis coding with asymmetric MPSK modulation: An MSAT-X report

Traditionally symmetric, multiple phase-shift-keyed (MPSK) signal constellations, i.e., those with uniformly spaced signal points around the circle, have been used for both uncoded and coded systems. Although symmetric MPSK signal constellations are optimum for systems with no coding, the same is not necessarily true for coded systems. This appears to show that by designing the signal constellations to be asymmetric, one can, in many instances, obtain a significant performance improvement over the traditional symmetric MPSK constellations combined with trellis coding. The joint design of n/(n + 1) trellis codes and asymmetric 2 sup n + 1 - point MPSK is considered, which has a unity bandwidth expansion relative to uncoded 2 sup n-point symmetric MPSK. The asymptotic performance gains due to coding and asymmetry are evaluated in terms of the minimum free Euclidean distance free of the trellis. A comparison of the maximum value of this performance measure with the minimum distance d sub min of the uncoded system is an indication of the maximum reduction in required E sub b/N sub O that can be achieved for arbitrarily small system bit-error rates. It is to be emphasized that the introduction of asymmetry into the signal set does not effect the bandwidth of power requirements of the system; hence, the above-mentioned improvements in performance come at little or no cost. MPSK signal sets in coded systems appear in the work of Divsalar.

Simon, M. K.↗
NASA NTRS2023

Tensor-to-scalar ratio forecasts for extended LiteBIRD frequency configurations

LiteBIRD is a planned JAXA-led cosmic microwave background (CMB) B -mode satellite experiment aiming for launch in the late 2020s, with a primary goal of detecting the imprint of primordial inflationary gravitational waves. Its current baseline focal-plane configuration includes 15 frequency bands between 40 and 402 GHz, fulfilling the mission requirements to detect the amplitude of gravitational waves with the total uncertainty on the tensor-to-scalar ratio, δr , down to δr < 0.001. A key aspect of this performance is accurate astrophysical component separation, and the ability to remove polarized thermal dust emission is particularly important. In this paper we note that the CMB frequency spectrum falls off nearly exponentially above 300 GHz relative to the thermal dust spectral energy distribution, and a relatively minor high frequency extension can therefore result in even lower uncertainties and better model reconstructions. Specifically, we compared the baseline design with five extended configurations, while varying the underlying dust modeling, in each of which the High-Frequency Telescope (HFT) frequency range was shifted logarithmically toward higher frequencies, with an upper cutoff ranging between 400 and 600 GHz. In each case, we measured the tensor-to-scalar ratio r uncertainty and bias using both parametric and minimum-variance component-separation algorithms. When the thermal dust sky model includes a spatially varying spectral index and temperature, we find that the statistical uncertainty on r after foreground cleaning may be reduced by as much as 30–50% by extending the upper limit of the frequency range from 400 to 600 GHz, with most of the improvement already gained at 500 GHz. We also note that a broader frequency range leads to higher residuals when fitting an incorrect dust model, but also it is easier to discriminate between models through higher χ 2 sensitivity. Even in the case in which the fitting procedure does not correspond to the underlying dust model in the sky, and when the highest frequency data cannot be modeled with sufficient fidelity and must be excluded from the analysis, the uncertainty on r increases by only about 5% for a 500 GHz configuration compared to the baseline.

U. Fuskeland↗
NASA NTRS2005

Data-Analysis System for Entry, Descent, and Landing

A report describes the Entry Descent Landing Data Analysis (EDA), which is a system of signal-processing software and computer hardware for acquiring status data conveyed by multiple-frequency-shift-keying tone signals transmitted by a spacecraft during descent to the surface of a remote planet. The design of the EDA meets the challenge of processing weak, fluctuating signals that are Doppler-shifted by amounts that are only partly predictable. The software supports both real-time and post processing. The software performs fast-Fourier-transform integration, parallel frequency tracking with prediction, and mapping of detected tones to specific events. The use of backtrack and refinement parallel-processing threads helps to minimize data gaps. The design affords flexibility to enable division of a descent track into segments, within each of which the EDA is configured optimally for processing in the face of signal conditions and uncertainties. A dynamic-lock-state feature enables the detection of signals using minimum required computing power less when signals are steadily detected, more when signals fluctuate. At present, the hardware comprises eight dual-processor personal-computer modules and a server. The hardware is modular, making it possible to increase computing power by adding computers.

Pham, Timothy↗
NASA NTRS1999

The Biolink Implantable Telemetry System

Most biotelemetry applications deal with the moderated data rates of biological signals. Few people have studied the problem of transcutaneous data transmission at the rates required by NASA's Life Sciences-Advanced BioTelemetry System (LS-ABTS). Implanted telemetry eliminate the problems associated with wire breaking the skin, and permits experiments with awake and unrestrained subjects. Our goal is to build a low-power 174-216MHz Radio Frequency (RF) transmitter suitable for short range biosensor and implantable use. The BioLink Implantable Telemetry System (BITS) is composed of three major units: an Analog Data Module (ADM), a Telemetry Transmitter Module (TTM), and a Command Receiver Module (CRM). BioLink incorporates novel low-power techniques to implement a monolithic digital RF transmitter operating at 100kbps, using quadrature phase shift keying (QPSK) modulation in the 174-216MHz ISM band. As the ADM will be specific for each application, we focused on solving the problems associated with a monolithic implementation of the TTM and CRM, and this is the emphasis of this report. A system architecture based on a Frequency-Locked Loop (FLL) Frequency Synthesizer is presented, and a novel differential frequency that eliminates the need for a frequency divider is also shown. A self sizing phase modulation scheme suitable for low power implementation was also developed. A full system-level simulation of the FLL was performed and loop filter parameters were determined. The implantable antenna has been designed, simulated and constructed. An implant package compatible with the ABTS requirements is also being proposed. Extensive work performed at 200MHz in 0.5um complementary metal oxide semiconductors (CMOS) showed the feasibility of integrating the RF transmitter circuits in a single chip. The Hajimiri phase noise model was used to optimize the Voltage Controlled Oscillator (VCO) for minimum power consumption. Two test chips were fabricated in a 0.5pm, 3V CMOS process. Measured phase noise for a 1.5mW, 200MHz ring oscillator VCO is -80dBc/Hz at 100KHZ offset, showing good agreement with the theory. We also propose a novel superregenerative receiver architecture for implementing the command receiver. The superregenerative receiver's simplicity, low cost, and low power consumption has made it the receiver of choice for short-distance data communications, remote control and home automation. We present the design of a superregenerative AM receiver implemented in a 0.5um CMOS technology that operates at 433.92MHz and dissipates only 300uW. Further work entails detailed transistor-level design of the FLL and superregenerative receiver and a monolithic implementation of an implantable transceiver in 0.5um CMOS technology.

Betancourt-Zamora, Rafael J.↗
NASA NTRS2003

Helium Cryo Testing of a SLMS(TM) (Silicon Lightweight Mirrors) Athermal Optical Assembly

SLMS (TM) a thermal technology has been demonstrated in the small 4-foot helium cryogenic test chamber located at the NASA/MSFC X-Ray Calibration Facility (XRCF). A SLMS (TM) Ultraviolet Demonstrator Mirror (UVDM) produced by Schafer under a NASA/MSFC Phase I SBIR was helium cryo tested both free standing and bonded to a Schafer designed prototype carbon fiber reinforced silicon carbide (Cesic) mount. Surface figure data was obtained with a test measurement system that featured an Instantaneous Phase Interferometer (IPI) by ADE Phase Shift. The test measurement system s minimum resolvable differential figure deformation and possible contributions from test chamber ambient to cryo window deformation are under investigation. The free standing results showed differential figure deformation of 10.4 nm rms from 295K to 27K and 3.9 nm rms after one cryo cycle. The surface figure of the UVDM degraded by lambda/70 rms HeNe once it was bonded to the prototype Cesic mount. The change was due to a small astigmatic aberration in the rototype Cesic mount due to lack of finish machining and not the bonding technique. This effect was seen in SLMST (TM) optical assembly results, which showed differential figure deformation of 46.5 nm rms from 294K to 27K, 42.9 nm rms from 294K to 77K, 28.0 nm rms from 294K to 193K and 6.2 nm rms after one cryo cycle.

Jacoby, Marc T.↗
DOE OSTI2026

Low-Lying Excited States of Linear All- Trans Polyenes: Insights from Analytic Gradient and Nonadiabatic Coupling Calculations Based on Multireference Configuration Interaction

Polyenes serve as a rigorous test for theoretical models and electronic structure methods, playing a key role in advancing computational and theoretical chemistry. Here, we present a high-level theoretical investigation of linear, all-trans polyenes using energy gradients and nonadiabatic coupling vectors based on an MR-CISD wave function to describe electronic transitions involving the ground state (1 1 A g – ) and three low-lying excited states (2 1 A g – , 1 1 B u + , and 2 1 B u – ) of hexatriene, octatetraene, and decapentaene. This approach enables accurate evaluation of both adiabatic and vertical excitation and emission energies, yielding results in excellent agreement with experiment, as well as locating minima on the crossing seam between adiabatic states. Our results show that vertical excitation energies to the 1 1 B u + state are blue-shifted by 0.2–0.3 eV relative to the experimental absorption maximum, whereas the vertical emission energy from the 2 1 A g – state is red-shifted by ∼0.2 eV relative to the experimental emission maximum. Upon relaxation from the Franck–Condon geometry, the 2 1 A g – state stabilizes by around 1 eV, compared to 0.2–0.3 eV for the 1 1 B u + state. An analysis of the S 1 /S 0 crossing seam in hexatriene shows that its minimum involves asymmetric backbone deformations and provides an efficient channel for ultrafast internal conversion to the ground state, consistent with the absence of detectable fluorescence in this molecule. These results demonstrate the power of analytic gradients and nonadiabatic coupling vectors based on an MR-CISD wave function for accurately characterizing the electronic structure and photophysics of polyenes.

Excited states↗
NASA NTRS2018

Application of a First-Principles Anomalous Transport Model for Electrons to Multiple Hall Thrusters and Operating Conditions

We have developed a physics-based model based on a pseudo-particle description of the electron cyclotron drift instability. A key improvement of the model with respect to previous work is that linear theory is not applied in the event of wave saturation and deviations of electrons or ions from a Maxwellian distribution function. In the acceleration region, the anomalous collision frequency is computed as the minimum value necessary to prevent the electron drift velocity from exceeding the thermal velocity. A functional based on the electron equilibration time is defined to control the transition from high to low resistivity regions. The model was previously applied to a single Hall thruster at its nominal operating condition, showing promising results that captured accurately the location of the thruster’s acceleration region. In this paper, we extend the use of this firstprinciples models to two additional thrusters, also considering multiple operating conditions for each of them. Numerical results are compared to experimental measurements obtained with non-invasive laser induced fluorescence. In general, the agreement between experiments and simulations is good. The model is able to predict the location of the acceleration region for all cases. We observe however that fine details, such as changes in the plasma potential gradient within the acceleration regions, are not captured. The model is also insensitive to changes in the magnetic field strength while experiments show that small shifts in location (of less than 5% of the acceleration channel length) occur. We plan to address the weaknesses of our method with the help of physical insight gained from kinetic simulations of the acceleration region.

Chaplin, Vernon H.↗