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NASA NTRS2011

Application of Commercial Non-Dispersive Infrared Spectroscopy Sensors for Sub-Ambient Carbon Dioxide Detection

Monitoring carbon dioxide (CO2) concentration within a spacecraft or spacesuit is critically important to ensuring the safety of the crew. Carbon dioxide uniquely absorbs light at wavelengths of 3.95 micrometers and 4.26 micrometers. As a result, non-dispersive infrared (NDIR) spectroscopy can be employed as a reliable and inexpensive method for the quantification of CO2 within the atmosphere. A multitude of commercial-off-the-shelf (COTS) NDIR sensors exist for CO2 quantification. The COTS sensors provide reasonable accuracy so long as the measurements are attained under conditions close to the calibration conditions of the sensor (typically 21.1 C and 1 atm). However, as pressure deviates from atmospheric to the pressures associated with a spacecraft (8.0-10.2 PSIA) or spacesuit (4.1-8.0 PSIA), the error in the measurement grows increasingly large. In addition to pressure and temperature dependencies, the infrared transmissivity through a volume of gas also depends on the composition of the gas. As the composition is not known a priori, accurate sub-ambient detection must rely on iterative sensor compensation techniques. This manuscript describes the development of recursive compensation algorithms for sub-ambient detection of CO2 with COTS NDIR sensors. In addition, the basis of the exponential loss in accuracy is developed theoretically considering thermal, Doppler, and Lorentz broadening effects which arise as a result of the temperature, pressure, and composition of the gas mixture under analysis. As a result, this manuscript provides an approach to employing COTS sensors at sub-ambient conditions and may also lend insight into designing future NDIR sensors for aerospace application.

Swickrath, Michael J.↗

NASA NTRS2019

Validation of Regional CO2 Concentrations in the ECMWF Real-Time Analysis and Carbon-Tracker Reanalysis with Airborne Observations from ACT-A Field Campaign

Through verifying against hundreds of hours of airborne in-situ measurements from the NASA-sponsored Atmospheric Carbon and Transport – America (ACT-A) field campaign, this study systematically examines the regional uncertainties and biases of the carbon dioxide (CO2) concentrations from two of the state-of-the-art global analysis products, namely the real-time analysis from the European Center (EC) for Medium Range Forecasting and NOAA’s near real-time Carbon Tracker (CT) reanalysis. It is found that both the EC and CT-NRT analyses agree reasonably well with the independent ACT-A flight-level CO2 measurements in the free troposphere but the uncertainties are considerably larger in the boundary layer during both the summer months of 2016 and the winter months of 2017. There are also strong variabilities in accuracy and bias between seasons, and across three different subregions in the United States (Mid-Atlantic, Midwest and South). Overall, the analysis uncertainties of the EC and CT-NRT analyses in terms of root-mean square deviations against airborne data are comparable to each other, both of which are between 1-2 ppm in the free troposphere but can be as large as 10 ppm near the surface, which are grossly consistent with the difference between the two analyses. The current study not only provides systematic uncertainty estimates for both analysis products over North America but also demonstrated that these two independent estimates can be used to approximate the overall regional CO2 analysis uncertainties. Both statistics are important in future studies in quantifying the uncertainties of regional carbon concentration and flux estimates, as well as in assessing the impact of regional transport through more refined regional modeling and analysis systems.

Chen, Hans W.↗

DOE OSTI2023

νBDX: a Coherent Elastic Neutrino Nucleus Scattering (CEνNS) experiment at Jefferson Lab

Particle physics is an ever-changing field seeking to explain phenomena that lie at the limits of our current knowledge. Among discovered and hypothesized interactions, Coherent Elastic Neutrino-Nucleus Scattering (CE?NS) stands out as a fascinating and elusive phenomenon, offering a unique window into the nature of neutrinos and their interactions with matter. CE?NS, a process predicted by the Standard Model, represents one of the subtle ways in which neutrinos can interact with atomic nuclei. Unlike other neutrinonucleus interactions, CE?NS occurs coherently, meaning that the entire nucleus collectively responds to the neutrino-mediated weak force, resulting in small energy transfers to the nucleus as a whole. The extremely rare nature of CE?NS events presents a formidable challenge to experimenters seeking to detect and study these interactions. Recent advances in detector technologies and the implementation of large-scale experiments, such as coherent neutrino scattering experiments at research facilities around the world, have opened up new avenues for exploring this elusive phenomenon. These experiments aim not only to observe CE?NS directly but also to extract valuable information on neutrino properties, nuclear structure, and potential deviations from the Standard Model. This thesis aims to study the feasibility of an experiment to study CE?NS at The Thomas Jefferson National Accelerator Facility, Newport News, VA, USA. This would be an experiment that exploits the production of neutrinos by an electron beam dumped on a thick target (the beam dump). The large quantity of neutrinos produced and their energy profile are well suited to the purpose of studying the CE?NS. In my thesis, I will start from previous studies on CE?NS and from theoretical considerations regarding the process, then quantify the expected events for a hypothetical experiment and possible backgrounds through simulations aimed at optimizing the geometry of the future detector. I will also show some tests on selected detector components that will be part of a first prototype.

Grazzi, Stefano↗

DOE OSTI2015

MAGNETIC FIELD LINE RANDOM WALK IN ISOTROPIC TURBULENCE WITH ZERO MEAN FIELD

In astrophysical plasmas, magnetic field lines often guide the motions of thermal and non-thermal particles. The field line random walk (FLRW) is typically considered to depend on the Kubo number R = (b/B {sub 0})(ℓ{sub ∥}/ℓ ) for rms magnetic fluctuation b, large-scale mean field B {sub 0}, and parallel and perpendicular coherence scales ℓ{sub ∥} and ℓ , respectively. Here we examine the FLRW when R → ∞ by taking B {sub 0} → 0 for finite b{sub z} (fluctuation component along B {sub 0}), which differs from the well-studied route with b{sub z} = 0 or b{sub z} << B {sub 0} as the turbulence becomes quasi-two-dimensional (quasi-2D). Fluctuations with B {sub 0} = 0 are typically isotropic, which serves as a reasonable model of interstellar turbulence. We use a non-perturbative analytic framework based on Corrsin's hypothesis to determine closed-form solutions for the asymptotic field line diffusion coefficient for three versions of the theory, which are directly related to the k {sup –1} or k {sup –2} moment of the power spectrum. We test these theories by performing computer simulations of the FLRW, obtaining the ratio of diffusion coefficients for two different parameterizations of a field line. Comparing this with theoretical ratios, the random ballistic decorrelation version of the theory agrees well with the simulations. All results exhibit an analog to Bohm diffusion. In the quasi-2D limit, previous works have shown that Corrsin-based theories deviate substantially from simulation results, but here we find that as B {sub 0} → 0, they remain in reasonable agreement. We conclude that their applicability is limited not by large R, but rather by quasi-two-dimensionality.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

G4CEP: A G4 theory modification by including pseudopotential for molecules containing first-, second- and third-row representative elements

The G4CEP composite method was developed from the respective G4 all-electron version by considering the implementation of compact effective pseudopotential (CEP). The G3/05 test set was used as reference to benchmark the adaptation by treating in this work atoms and compounds from the first and second periods of the periodic table, as well as representative elements of the third period, comprising 440 thermochemical data. G4CEP has not reached a so high level of accuracy as the G4 all-electron theory. G4CEP presented a mean absolute error around 1.09 kcal mol{sup −1}, while the original method presents a deviation corresponding to 0.83 kcal mol{sup −1}. The similarity of the optimized molecular geometries between G4 and G4CEP indicates that the core-electron effects and basis set adjustments may be pointed out as a significant factor responsible for the large discrepancies between the pseudopotential results and the experimental data, or even that the all-electron calculations are more efficient either in its formulation or in the cancellation of errors. When the G4CEP mean absolute error (1.09 kcal mol{sup −1}) is compared to 1.29 kcal mol{sup −1} from G3CEP, it does not seem so efficient. However, while the G3CEP uncertainty is ±4.06 kcal mol{sup −1}, the G4CEP deviation is ±2.72 kcal mol{sup −1}. Therefore, the G4CEP theory is considerably more reliable than any previous combination of composite theory and pseudopotential, particularly for enthalpies of formation and electron affinities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

A program for automatically predicting supramolecular aggregates and its application to urea and porphin [A programme for the automated geometry prediction of supra-molecular aggregates and its application to the examples of urea and porphin]

Not only the molecular structure but also the presence or absence of aggregates determines many properties of organic materials. Theoretical investigation of such aggregates requires the prediction of a suitable set of diverse structures. Here, we present the open–source program EnergyScan for the unbiased prediction of geometrically diverse sets of small aggregates. Its bottom–up approach is complementary to existing ones by performing a detailed scan of an aggregate's potential energy surface, from which diverse local energy minima are selected. We crossvalidate this approach by predicting both literature–known and heretofore unreported geometries of the urea dimer. We also predict a diverse set of dimers of the less intensely studied case of porphin, which we investigate further using quantum chemistry. For several dimers, we find strong deviations from a reference absorption spectrum, which we explain using computed transition densities. Furthermore, this proof of principle clearly shows that EnergyScan successfully predicts aggregates exhibiting large structural and spectral diversity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

In‐situ Analysis of Paste Properties in Resonant Acoustic Mixers for Quality Monitoring

Formulation control is key to achieving consistent target properties of energetic materials, as feedstock variations and slight deviations in the ratios of different ingredients can have major effects on final product properties, particularly in dense pastes with high particle loading >65 vol.%. In large‐scale operations, it is imperative to either correct or remove batches of material that perform outside baseline property specifications as early as possible to avoid unnecessary processing of suboptimal material. Quality monitoring is the practice of measuring material properties during processing using process analytical technologies as opposed to only testing the properties of the final product; it is a key principle in the quality‐by‐design frameworks used for designing formulations and manufacturing processes. Herein, a process analytical technology method for correlating material properties of dense pastes directly after mixing in a Resonant Acoustic Mixer to motor data is developed and used to detect differences in the particle content of dense paste formulations. This method was also capable of detecting variations in powder feedstock properties, such as particle packing efficiency, and is sensitive enough to detect changes of 2 wt.% in the total solids content of the formulation. The techniques presented herein show excellent promise for use as a process analytical technology capable of quantifying formulation effects on material movement modes during resonant acoustic mixing.

Materials science↗

DOE OSTI2020

Creep Deformation and Dynamic Grain Growth in an Interstitial-Free Steel

Dynamic grain growth is demonstrated to be much faster than static grain growth in a body-centered-cubic, interstitial-free steel sheet material at 850°C. Dynamic grain growth occurs during concurrent plastic deformation at elevated temperature, whereas static grain growth occurs during static annealing. Grain growth during steady-state plastic flow in tension at 850°C to a true strain of 0.2 at a true-strain rate of 10 -4 s -1 doubled grain size, while static annealing for the same time produced no increase in grain size. This is described as dynamic normal grain growth (DNGG) because no abnormally large grains were observed. The recrystallized microstructure of the steel demonstrated a log-normal distribution of grain sizes. DNGG produced bimodal grain size distributions that deviate from the theoretical expectation of a simple shift to larger sizes during normal growth. The bimodal distributions contained a remnant of small grains that were not consumed during grain growth. DNGG produced a crystallographic texture that is unique from both the recrystallized material and that produced by lattice rotation alone. DNGG strengthened the {111}&lang;110&rang; and {111}&lang;112&rang; components of the strong γ-fiber component in the original recrystallization texture. Lattice rotation from tensile deformation, by contrast, strengthened the α-fiber components that intersect the original γ-fiber.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Characterizing the impact of finite matrix block size on conservative particle transport through three-dimensional fracture networks

Mass transfer of solutes between fractures and the surrounding rock matrix exerts a noticeable signature on the tail of travel time distributions. When the width of the matrix is assumed to be infinite and advective transport through the fracture is sufficiently fast, the tails of the travel time distributions exhibit a classically expected slope of ψ(t) ∝ t -3/2 . However, studies have yet to characterize how solute transfer between fractures via diffusion through finite matrix blocks influences the tail’s slope in three-dimensional fractured media. Here, in this study, we assess the impact of finite matrix block size on breakthrough curve shape at different spatio-temporal scales by con ducting particle tracking simulations in three-dimensional discrete fracture networks. We consider a variety of hydrodynamic and geostructural proper ties to determine their relative impact on the resulting travel time distributions. We observe that the impact of matrix diffusion through a finite block on travel time distributions is similar to that of an infinite matrix block when the fracture spacing is sufficiently large, matrix diffusion is relatively weak, or transport is considered at an early control plane distance. We observe that the converse of these conditions, results in deviations from the classical ψ(t) ∝ t -3/2 scaling. These results provide a first step toward developing a metric to assess when finite block size effects are expected to significantly influence transport.

58 GEOSCIENCES↗

DOE OSTI2018

Stoichiometric Effects on the Photoelectric Properties of LiInSe 2 Crystals for Neutron Detection

6 LiInSe 2 is a promising semiconductor candidate for thermal neutron detection due to its large capture cross-section. However, the charge collection efficiency is still insufficient for high resolution for the grown-in defects induced by the stoichiometric deviation. In this work, we report photoelectric properties of stoichiometric LiInSe 2 crystal boules up to 70 mm in length and 20 mm in diameter grown by the vertical Bridgman method. Inductively coupled plasma measurements demonstrate that the ratio of Li, In, and Se of the as-grown crystal is very close to 1:1:2, which is optimized by low temperature synthesis processing. The obtained single crystals display high bulk resistivity in the range of 10 11 –10 12 Ω·cm and a direct band gap of 2.01–2.83 eV with a changeable color from red to yellow. The electronic structure of LiInSe 2 was studied using first-principles density functional theory calculations, which predicts that the antisite defects of In Li and Li In are the dominant factor for the different crystal colors observed. The stoichiometric LiInSe 2 crystal gives an improved energy resolution, for a semiconductor detector when illuminated with a 241 Am@5.48 MeV α source, of 23.3%. In conclusion, the electron mobility-lifetime product (μτ) is ~2.5 × 10 –5 cm 2 V –1 .

36 MATERIALS SCIENCE↗

DOE OSTI2026

Influence of Rigidity–Hydration Coupling on Size-Dependent Diffusion in Hydrated Polymer Membranes

Selective ion transport in polymer membranes depends critically on how penetrant motion couples to polymer dynamics and hydration. Yet, the mechanistic interplay between polymer rigidity, water content, and penetrant size remains poorly understood, especially in the regime where the penetrant diameter, polymer Kuhn length, and correlation length are comparable. Here, we employ coarse-grained molecular dynamics simulations to systematically investigate penetrant diffusion in hydrated polymer networks across a broad range of water volume fractions, chain rigidities, and penetrant sizes. The results reveal a transition from a decoupled regime, where small penetrants diffuse nearly independently of polymer relaxation, to a coupled regime in which large penetrants require cooperative polymer motion for transport. Increasing polymer rigidity amplifies the sensitivity of diffusivity to hydration, particularly at low water content, leading to pronounced deviations from Stokes−Einstein scaling. Comparison with scaling theories and free-volume models shows that classical nanoparticle-based frameworks fail to capture this intermediate regime. To address this gap, we extend the Yasuda model to incorporate polymer rigidity through a single parameter that quantifies the dynamic contribution of chain stiffness to free-volume fluctuations. The resulting model collapses diffusivity data across all sizes, water contents, and rigidities, providing a unified description of penetrant transport in hydrated polymer matrices. Furthermore, these findings establish polymer rigidity as a key, tunable determinant of diffusion and offer a framework for interpreting size-dependent transport in ion-selective membranes.

diffusion↗

DOE OSTI2019

Evaluation of regional CO2 mole fractions in the ECMWF CAMS real-time atmospheric analysis and NOAA CarbonTracker Near-Real Time reanalysis with airborne observations from ACT-America field campaigns

This study systematically examines the regional uncertainties and biases in carbon dioxide (CO2) mole fractions from two of the state-of-the-art global analysis products, namely the Copernicus Atmosphere Monitoring Service (CAMS) real-time atmospheric analysis from the European Centre for Medium-Range Weather Forecasts and the Carbon- Tracker Near-Real Time (CT-NRT) reanalysis from the National Oceanic and Atmospheric Administration, by evaluation against hundreds of hours of airborne in situ measurements from the summer 2016 and winter 2017 Atmospheric Carbon and Transport (ACT) { America eld campaigns. Both the CAMS and CT-NRT analyses agree reasonably well with the independent ACT-America airborne CO2 measurements in the free troposphere, with root-mean-square deviations (RMSDs) between analyses and observations generally between 1{2 ppm, but show considerably larger uncertainties in the atmospheric boundary layer where the RMSDs are as large as 10 ppm in the lowermost 500 m of the boundary layer. There are strong variations in accuracy and bias between seasons, and across three different sub-regions in the United States (Mid-Atlantic, Midwest and South), with the largest uncertainties in the Mid-Atlantic region in summer. Overall, the RMSDs of the CAMS and CT-NRT analyses against airborne data are comparable to each other, and grossly consistent with the difference between the two analyses. The current study provides uncertainty estimates for both analysis products over North America and suggests that these two independent estimates can be used to approximate regional CO2 analysis uncertainties. Both statistics are important in future studies in quantifying the uncertainties in regional CO2 mole fraction and flux estimates.

Chen, Hans↗

DOE OSTI2015

THE M31 NEAR-INFRARED PERIOD-LUMINOSITY RELATION AND ITS NON-LINEARITY FOR δ Cep VARIABLES WITH 0.5 ≤ log (P) ≤ 1.7

We present the largest M31 near-infrared (F110W (close to J band), F160W (H band)) Cepheid sample so far. The sample consists of 371 Cepheids with photometry obtained from the Hubble Space Telescope PHAT program. The sample of 319 fundamental mode Cepheids, 16 first overtone Cepheids, and 36 type II Cepheids was identified using the median absolute deviation outlier rejection method we develop here. This method does not rely on priors and allows us to obtain this clean Cepheid sample without rejecting a large fraction of Cepheids. The obtained period-luminosity relations (PLRs) have a very small dispersion, i.e., 0.155 mag in F160W, despite using random phased observations. This remarkably small dispersion allows us to determine that the PLRs are significantly better described by a broken slope at 10 days than a linear slope. The use of our sample as an anchor to determine the Hubble constant gives a 3.2% larger Hubble constant compared to the Riess et al. sample.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

Molecular dynamics studies of electron-ion temperature equilibration in hydrogen plasmas within the coupled-mode regime

Here, we use classical molecular dynamics (MD) to study electron-ion temperature equilibration in two-component plasmas in regimes for which the presence of coupled collective modes has been predicted to substantively reduce the equilibration rate. Guided by previous kinetic theory work, we examine hydrogen plasmas at a density of n = 10 26 cm –3 , T i = 10 5 K, and 10 7 K < Te < 10 9 K. The nonequilibrium classical MD simulations are performed with interparticle interactions modeled by quantum statistical potentials (QSPs). Our MD results indicate (i) a large effect from time-varying potential energy, which we quantify by appealing to an adiabatic two-temperature equation of state, and (ii) a notable deviation in the energy equilibration rate when compared to calculations from classical Lenard-Balescu theory including the QSPs. In particular, it is shown that the energy equilibration rates from MD are more similar to those of the theory when coupled modes are neglected. We suggest possible reasons for this surprising result and propose directions of further research along these lines.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2016

Technical Note: Improved CT number stability across patient size using dual-energy CT virtual monoenergetic imaging

Purpose: The purpose of this study was to evaluate, over a wide range of phantom sizes, CT number stability achieved using two techniques for generating dual-energy computed tomography (DECT) virtual monoenergetic images. Methods: Water phantoms ranging in lateral diameter from 15 to 50 cm and containing a CT number test object were scanned on a DSCT scanner using both single-energy (SE) and dual-energy (DE) techniques. The SE tube potentials were 70, 80, 90, 100, 110, 120, 130, 140, and 150 kV; the DE tube potential pairs were 80/140, 70/150Sn, 80/150Sn, 90/150Sn, and 100/150Sn kV (Sn denotes that the 150 kV beam was filtered with a 0.6 mm tin filter). Virtual monoenergetic images at energies ranging from 40 to 140 keV were produced from the DECT data using two algorithms, monoenergetic (mono) and monoenergetic plus (mono+). Particularly in large phantoms, water CT number errors and/or artifacts were observed; thus, datasets with water CT numbers outside ±10 HU or with noticeable artifacts were excluded from the study. CT numbers were measured to determine CT number stability across all phantom sizes. Results: Data exclusions were generally limited to cases when a SE or DE technique with a tube potential of less than 90 kV was used to scan a phantom larger than 30 cm. The 90/150Sn DE technique provided the most accurate water background over the large range of phantom sizes evaluated. Mono and mono+ provided equally improved CT number stability as a function of phantom size compared to SE; the average deviation in CT number was only 1.4% using 40 keV and 1.8% using 70 keV, while SE had an average deviation of 11.8%. Conclusions: The authors’ report demonstrates, across all phantom sizes, the improvement in CT number stability achieved with mono and mono+ relative to SE.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2016

Behind the Meter Grid Services: Intelligent Load Control

This report describes how the intelligent load control (ILC) algorithm can be implemented to achieve peak demand reduction while minimizing impacts on occupant comfort. The algorithm was designed to minimize the additional sensors and minimum configuration requirements to enable a scalable and cost-effective implementation for both large and small-/medium-sized commercial buildings. The ILC algorithm uses an analytic hierarchy process (AHP) to dynamically prioritize the available curtailable loads based on both quantitative (deviation of zone conditions from set point) and qualitative rules (types of zone). Although the ILC algorithm described in this report was highly tailored to work with rooftop units, it can be generalized for application to other building loads such as variable-air-volume (VAV) boxes and lighting systems.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS1986

Evaluating roughness models of radar backscatter

Three radar backscatter roughness models were assessed using soil moisture data collected by the Space Shuttle flight 41G SIR-B SAR in an intensively farmed area. The SIR-B data swath included a large number of bare, dry fields with a large variety of surface roughnesses. The small perturbation model gives the best results, particularly when fields with a definite periodic row structure were omitted. The standard deviation of surface heights appears to be a good measure of relative roughness conditions, but the correlation length is not a good descriptor of the surface, and does not seem to be related in any way to the measured backscatter.

Engmann, E. T.↗

NASA NTRS1987

Evaluating roughness models of radar backscatter

Engman, Edwin T.↗