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DOE OSTI2020

Inference of experimental radial impurity transport on Alcator C-Mod: Bayesian parameter estimation and model selection

We present a fully Bayesian approach for the inference of radial profiles of impurity transport coefficients and compare its results to neoclassical, gyrofluid and gyrokinetic modeling. Using nested sampling, the Bayesian Impurity Transport InferencE (BITE) framework can handle complex parameter spaces with multiple possible solutions, offering great advantages in interpretative power and reliability with respect to previously demonstrated methods. BITE employs a forward model based on the pySTRAHL package, built on the success of the well-known STRAHL code [Dux, IPP Report, 2004], to simulate impurity transport in magnetically-confined plasmas. In this paper, we focus on calcium (Ca, Z=20) Laser Blow-Off injections into Alcator C-Mod plasmas. Multiple Ca atomic lines are diagnosed via high-resolution X-ray Imaging Crystal Spectroscopy and Vacuum Ultra-Violet measurements. We analyze a sawtoothing I-mode discharge for which neoclassical and turbulent (quasilinear and nonlinear) predictions are also obtained. Here, we find good agreement in diffusion across the entire radial extent, while turbulent convection and density profile peaking are estimated to be larger in experiment than suggested by theory. Efforts and challenges associated with the inference of experimental pedestal impurity transport are discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1994

An IUE survey of interstellar H I Ly alpha absorption. 2: Interpretations

We present an analysis of interstellar neutral hydrogen column densities obtained from archival Ly alpha absorption line data toward the complete sample of B2 and hotter stars observed at high spectral resolution with the IUE satellite. The full sample includes 554 stars and more than doubles the number of lines of sight previously observed. Many of the B2 and B1.5 stars exhibit contamination from stellar Ly alpha absorption, and were excluded from the subsequent analysis. The final working sample includes 393 stars. We present statistical averages for a number of quantities derived for the sample. The stars range in distance from 0.12 to 11 kpc with an average distance of 2.1 kpc. Values for average sight-line density range from 0.017 to 8.62 atoms cm(exp -3), with an overall average of 0.23 atoms cm(exp -3). Neutral hydrogen and dust are well correlated, with N(H I)/E(B - V) = 4.93 x 10(exp 21) cm(exp -2) mag(exp -1), and N(H I)/E(Bump) = 2.17 x 10(exp 21) cm(exp -2) mag(exp -1). There is an increase in the H I to dust ratios for the densest sight lines. Evidently, the H I to dust ratios in dense clouds are higher than in the lower density medium between the clouds and in interarm directions. The effect is probably an indication of dust modification in the dense clouds. The H I to dust ratios are approx. 17% smaller for the sight lines to O stars compared to the ratios found toward B stars. We have identified sight lines with anomalously large and small values of N(H I)/E(B - V) and H(H I)/E(Bump). Some of these sight lines are well-known examples of peculiar extinction (i.e., HD 147933 and HD 37061 (NU Ori)). Others are less well known and may provide important new examples of regions with highly modified dust. The number of stars with anomalously low H I to dust ratios is disproportionately larger than the number of stars with anomalously high H I to dust ratios. The distribution of the gas away form the Galactic plane for the sample of objects is complex. For the subset of 375 stars whose lines of sight have a statistically low probablility of intersecting a large cloud, the distribution may be roughly approximated by an exponential density distribution, with a midplane density of 0.366 atoms cm(exp -3), a scale height of 195 pc, and a random logarithmic scattering parameter sigma (sub p) of 0.159 dex. For the same sample of stars, interstellar dust is found to be confined closer to the plane than the H I, with (E(B - V)/r)(sub 0) = 0.257 mag kpc(exp -1), scale height h = 152 pc, and sigma(sub p) = 0.263 dex. The dust distribution is more inhomogeneous than the gas distribution. The observed distribution of H I away from the Galactic plane can also be fitted with a two-component exponential model including the effects of patchiness. Unfortunately, the foreground contamination produced by the cloudy and more confined component of H I makes it difficult to estimate the scale height of the extended component without invoking an independent estimate of its midplane density. Assuming n(sub 2)(0) = 0.16 cm(exp -3) from the Copernicus satellite H I/H(sub 2) survey, we obtain n(sub 1)(0) = 0.247 cm(exp -3), h(sub 1) = 73 PC, and h(sub 2) + 357 pc.

Diplas, Athanassios↗

NASA NTRS2012

Optical Density Analysis of X-Rays Utilizing Calibration Tooling to Estimate Thickness of Parts

This process is designed to estimate the thickness change of a material through data analysis of a digitized version of an x-ray (or a digital x-ray) containing the material (with the thickness in question) and various tooling. Using this process, it is possible to estimate a material's thickness change in a region of the material or part that is thinner than the rest of the reference thickness. However, that same principle process can be used to determine the thickness change of material using a thinner region to determine thickening, or it can be used to develop contour plots of an entire part. Proper tooling must be used. An x-ray film with an S-shaped characteristic curve or a digital x-ray device with a product resulting in like characteristics is necessary. If a film exists with linear characteristics, this type of film would be ideal; however, at the time of this reporting, no such film has been known. Machined components (with known fractional thicknesses) of a like material (similar density) to that of the material to be measured are necessary. The machined components should have machined through-holes. For ease of use and better accuracy, the throughholes should be a size larger than 0.125 in. (.3 mm). Standard components for this use are known as penetrameters or image quality indicators. Also needed is standard x-ray equipment, if film is used in place of digital equipment, or x-ray digitization equipment with proven conversion properties. Typical x-ray digitization equipment is commonly used in the medical industry, and creates digital images of x-rays in DICOM format. It is recommended to scan the image in a 16-bit format. However, 12-bit and 8-bit resolutions are acceptable. Finally, x-ray analysis software that allows accurate digital image density calculations, such as Image-J freeware, is needed. The actual procedure requires the test article to be placed on the raw x-ray, ensuring the region of interest is aligned for perpendicular x-ray exposure capture. One or multiple machined components of like material/ density with known thicknesses are placed atop the part (preferably in a region of nominal and non-varying thickness) such that exposure of the combined part and machined component lay-up is captured on the x-ray. Depending on the accuracy required, the machined component fs thickness must be carefully chosen. Similarly, depending on the accuracy required, the lay-up must be exposed such that the regions of the x-ray to be analyzed have a density range between 1 and 4.5. After the exposure, the image is digitized, and the digital image can then be analyzed using the image analysis software.

Grau, David↗

DOE OSTI2025

Monopole Fluctuations in Galaxy Surveys

Galaxy clustering provides a powerful way to probe cosmology. This requires understanding of the background mean density of galaxy samples, which is estimated from the survey itself by averaging the observed galaxy number density over the angular position. The angle average includes not only the background mean density but also the monopole fluctuation at each redshift. Here for the first time we compute the monopole fluctuations in galaxy surveys and investigate their impact on galaxy clustering. The monopole fluctuations vary as a function of redshift, and it is correlated with other fluctuations, affecting the two-point correlation function measurements. In an idealized all-sky survey, the rms fluctuation at z = 0.5 can be as large as 7% of the two-point correlation function in amplitude at the baryonic acoustic oscillation scale, and it becomes smaller than 1% at z > 2. The monopole fluctuations are unavoidable, but they can be modeled. We discuss its relation to the integral constraint and the implications for the galaxy clustering analysis.

Baryon acoustic oscillations↗

DOE OSTI2023

Searching for Dwarf H$α$ Emission-line Galaxies within Voids. I. Survey Methods and First Observations

The population density of dwarf galaxies in low-density voids is likely determined by the dark matter halo mass function and how galaxy formation proceeds in smaller halos. This depends on the nature of dark matter itself, making the dwarf galaxy population a tracer of its properties. While dwarfs have been found in smaller, closer voids, they have proven difficult to find in larger, more distant voids through magnitude-limited spectroscopic surveys. This is because these surveys detect an overwhelmingly large number of objects behind the voids that must be verified spectroscopically, making void surveys prohibitively inefficient and expensive in terms of large-telescope time. Narrowband imaging for emission lines such as Hα reduces the number of background objects, although the overall number remains large. If imaging is done through a filter set with overlapping transmission wings, then object redshift can be estimated from photometry alone. The precision possible is an order of magnitude greater than single-band photometry, with the caveat that the captured line must be identified through other means. Broadband photometry can be used to reject enough objects with emission of an unwanted type to make obtaining spectra of the remaining objects feasible. In this study, we present an Hα survey for dwarf galaxies with M r ' fainter than -14 mag through the center 4.3 square degrees of the void FN8. Using Sloan $g^{\prime} ,r^{\prime} ,i^{\prime}$ photometry, we exclude enough [O II ] and [O III ] emitters that follow-up spectra of only a few dozen objects are required to statistically estimate the void population density.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1999

A Multiphase Model for the Intracluster Medium

Constraints on the clustered mass density of the universe derived from the observed population mean intracluster gas fraction of x-ray clusters may be biased by reliance on a single-phase assumption for the thermodynamic structure of the intracluster medium (ICM). We propose a descriptive model for multiphase structure in which a spherically symmetric ICM contains isobaric density perturbations with a radially dependent variance. Fixing the x-ray emission and emission weighted temperature, we explore two independently observable signatures of the model in the parameter space. For bremsstrahlung dominated emission, the central Sunyaev-Zel'dovich (SZ) decrement in the multiphase case is increased over the single-phase case and multiphase x-ray spectra in the range 0.1-20 keV are flatter in the continuum and exhibit stronger low energy emission lines than their single-phase counterpart. We quantify these effects for a fiducial 10e8 K cluster and demonstrate how the combination of SZ and x-ray spectroscopy can be used to identify a preferred location in the plane of the model parameter space. From these parameters the correct value of mean intracluster gas fraction in the multiphase model results, allowing an unbiased estimate of clustered mass density to he recovered.

Nagai, Daisuke↗

DOE OSTI2020

Formation energy puzzle in intermetallic alloys: Random phase approximation fails to predict accurate formation energies

We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke- Ernzerhof (PBE) and the strongly constrained and appropriately normed (SCAN) meta-GGA. In addition, we utilized two nonlocal DFT functionals, the hybrid HSE06, and the state-of-the-art random phase approximation (RPA). The nonlocal functionals such as HSE06 and RPA yield accurate formation energies of binary alloys with completely-filled d-band metals, where semilocal functionals underperform. The accuracy at the nonlocal functionals is greatly reduced when a partially-filled d-band metal is present in an alloy, while PBE-GGA outperforms in these cases. We show that the accurate prediction of formation energies by any DFT method depends on its ability to predict the accurate electronic properties, e.g., valence d-band contribution to the density of states (DOS). The SCAN meta-GGA often corrects the PBE-DOS, however, it does not provide accurate formation energies compared to PBE. This is assumed to be due to the lack of proper error cancellation that should be expected due to the similar bulk nature of both alloys and their constituents, which may improve with the modification of meta-GGA ingredients. RPA yields too negative formation energies of alloys with partially-filled d-band metals. RPA results can be corrected by restoring the exchange-correlation kernel, thereby improving the short-range electron-electron correlation in metallic densities.

36 MATERIALS SCIENCE↗

NASA NTRS2011

Effects of Low Activity Solar Cycle on Orbital Debris Lifetime

Long duration of low solar activity in the last solar minimum has an undesirable consequence of extending the lifetime of orbital debris. The AFRL TacSat-2 satellite decommissioned in 2008 has finally re-entered into the atmosphere on February 5th after more than one year overdue. Concerning its demise we have monitored its orbital decay and monthly forecasted Tacsat-2 re-entry since September 2010 by using the Orbital Element Prediction (OEP) model developed by the AFRL Orbital Drag Environment program. The model combines estimates of future solar activity with neutral density models, drag coefficient models, and an orbit propagator to predict satellite lifetime. We run the OEP model with solar indices forecast by the NASA Marshall Solar Activity Future Estimation model, and neutral density forecast by the MSIS-00 neutral density model. Based on the two line elements in 2010 up to mid September, we estimated at a 50% confidence level TacSat-2's re-entry time to be in early February 2011, which turned out to be in good agreement with Tacsat-2's actual re-entry date. The potential space weather effects of the coming low activity solar cycle on satellite lifetime and orbital debris population are examined. The NASA long-term orbital debris evolutionary model, LEGEND, is used to quantify the effects of solar flux on the orbital debris population in the 200-600 km altitude environment. The results are discussed for developing satellite orbital drag application product.

Cable, Samual B.↗

DOE OSTI2020

Direct astrophysical tests of chiral effective field theory at supranuclear densities

Recent observations of neutron stars with gravitational waves and X-ray timing provide unprecedented access to the equation of state (EoS) of cold dense matter at densities difficult to realize in terrestrial experiments. At the same time, predictions for the EoS equipped with reliable uncertainty estimates from chiral effective field theory ( x EFT) allow us to bound our theoretical ignorance. In this work, we analyze astrophysical data using a nonparametric representation of the neutron-star EoS conditioned on x EFT to directly constrain the underlying physical properties of the compact objects without introducing modeling systematics. We discuss how the data alone constrain the EoS at high densities when we condition on x EFT at low densities. Here, we also demonstrate how to exploit astrophysical data to directly test the predictions of x EFT for the EoS up to twice nuclear saturation density, in order to estimate the density at which these predictions might break down. We nd that the existence of massive pulsars, gravitational waves from GW170817, and NICER observations of PSR J0030+0451 favor x EFT predictions for the EoS up to nuclear saturation density over a more agnostic analysis by as much as a factor of 7 for the quantum Monte Carlo (QMC) calculations used in this work. While x EFT predictions using QMC are fully consistent with gravitational-wave data up to twice nuclear saturation density, NICER observations suggest that the EoS stiffens relative to these predictions at or slightly above nuclear saturation density. Additionally, for these QMC calculations, we marginalize over the uncertainty in the density at which x EFT begins to break down, constraining the radius of a 1.4M $\bigodot$ neutron star to R 1.4 = $11.40^{+1.38}_{–1.04}$ ($12.54^{+0.71}_{–0.63}$) km and the pressure at twice nuclear saturation density to p(2n sat ) = $14.2^{+18.1}_{–8.4}$ ($28.7^{+15.3}_{–15.0}$) MeV=fm 3 with massive pulsar and gravitational-wave (and NICER) data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Primordial non-Gaussianity with angular correlation function: integral constraint and validation for DES

ABSTRACT Local primordial non-Gaussianity (PNG) is a promising observable of the underlying physics of inflation, characterized by $f_{\rm NL}^{\rm loc}$. We present the methodology to measure $f_{\rm NL}^{\rm loc}$ from the Dark Energy Survey (DES) data using the two-point angular correlation function (ACF) with scale-dependent bias. One of the focuses of the work is the integral constraint (IC). This condition appears when estimating the mean number density of galaxies from the data and is key in obtaining unbiased $f_{\rm NL}^{\rm loc}$ constraints. The methods are analysed for two types of simulations: ∼246 goliat-png N-body small area simulations with fNL equal to −100 and 100, and 1952 Gaussian ice-cola mocks with fNL = 0 that follow the DES angular and redshift distribution. We use the ensemble of goliat-png mocks to show the importance of the IC when measuring PNG, where we recover the fiducial values of fNL within the 1σ when including the IC. In contrast, we found a bias of ΔfNL ∼ 100 when not including it. For a DES-like scenario, we forecast a bias of ΔfNL ∼ 23, equivalent to 1.8σ, when not using the IC for a fiducial value of fNL = 100. We use the ice-cola mocks to validate our analysis in a realistic DES-like set-up finding it robust to different analysis choices: best-fitting estimator, the effect of IC, BAO damping, covariance, and scale choices. We forecast a measurement of fNL within σ(fNL) = 31 when using the DES-Y3 BAO sample, with the ACF in the 1 deg < θ < 20 deg range.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1980

Estimation of effective hydrologic properties of soils from observations of vegetation density

An existing one-dimensional model of the annual water balance is reviewed. Slight improvements are made in the method of calculating the bare soil component of evaporation, and in the way surface retention is handled. A natural selection hypothesis, which specifies the equilibrium vegetation density for a given, water limited, climate-soil system, is verified through comparisons with observed data and is employed in the annual water balance of watersheds in Clinton, Ma., and Santa Paula, Ca., to estimate effective areal average soil properties. Comparison of CDF's of annual basin yield derived using these soil properties with observed CDF's provides excellent verification of the soil-selection procedure. This method of parameterization of the land surface should be useful with present global circulation models, enabling them to account for both the non-linearity in the relationship between soil moisture flux and soil moisture concentration, and the variability of soil properties from place to place over the Earth's surface.

Tellers, T. E.↗

DOE OSTI2024

Emerging Trends and Technologies Used for the Identification, Detection, and Characterisation of Plant-Parasitic Nematode Infestation in Crops

Accurate identification and estimation of the population densities of microscopic, soil-dwelling plant-parasitic nematodes (PPNs) are essential, as PPNs cause significant economic losses in agricultural production systems worldwide. This study presents a comprehensive review of emerging techniques used for the identification of PPNs, including morphological identification, molecular diagnostics such as polymerase chain reaction (PCR), high-throughput sequencing, meta barcoding, remote sensing, hyperspectral analysis, and image processing. Classical morphological methods require a microscope and nematode taxonomist to identify species, which is laborious and time-consuming. Alternatively, quantitative polymerase chain reaction (qPCR) has emerged as a reliable and efficient approach for PPN identification and quantification; however, the cost associated with the reagents, instrumentation, and careful optimisation of reaction conditions can be prohibitive. High-throughput sequencing and meta-barcoding are used to study the biodiversity of all tropical groups of nematodes, not just PPNs, and are useful for describing changes in soil ecology. Convolutional neural network (CNN) methods are necessary to automate the detection and counting of PPNs from microscopic images, including complex cases like tangled nematodes. Remote sensing and hyperspectral methods offer non-invasive approaches to estimate nematode infestations and facilitate early diagnosis of plant stress caused by nematodes and rapid management of PPNs. This review provides a valuable resource for researchers, practitioners, and policymakers involved in nematology and plant protection. It highlights the importance of fast, efficient, and robust identification protocols and decision-support tools in mitigating the impact of PPNs on global agriculture and food security.

Plant Sciences↗

NASA NTRS2021

Center of Gravity Quasi-Static Load Estimate Using Random Vibration Responses

The quasi-static load (QSL) is often levied on flight hardware structural designers as a requirement. This requirement is verified either by test or analysis with engineers using different approaches to meet this requirement. A commonly used approach is to consider the rms acceleration Center of Gravity (CG) responses of test articles undergoing random vibration tests. The differences between structural engineers and/or test conductors within the space industry exist on how the data obtained from flight hardware random vibration tests are used to estimate QSLs. In this paper, a method to accurately estimate the CG grms from the acceleration power spectral densities with an appropriate sigma value to estimate peak CG accelerations is discussed. Recommendations are made to ensure that the community follows consistent QSL estimation from random vibration test data. The method of estimating the CG acceleration responses may also be used to response limit if the flight hardware responses exceed flight limit loads with margins.

Kolaini, Ali↗

DOE OSTI2021

A New Martian Crater Chronology: Implications for Jezero Crater

Crater chronologies are a fundamental tool to assess the relative and absolute ages of planetary surfaces when direct radiometric dating is not available. Martian crater chronologies are derived from lunar crater spatial densities on terrains with known radiometric ages, and thus they critically depend on the Moon-to-Mars extrapolation. This extrapolation requires knowledge of the time evolution of the impact flux, including contributions from various impactor populations, factors that are not trivially connected to the dynamical evolution of the early Solar System. In this paper, we will present a new Martian crater chronology based on current dynamical models, and consider the main sources of uncertainties (e.g., impactor size–frequency distribution; dynamical models with late and early instabilities, etc.). The resulting “envelope” of Martian crater chronologies significantly differs from previous chronologies. The new Martian crater chronology is discussed using two interesting applications: Jezero crater’s dark terrain (relevant to the NASA Mars 2020 mission) and the southern heavily cratered highlands. Our results indicate that Jezero’s dark terrain may have formed ∼3.1 Ga, i.e., up to 0.5 Gyr older than previously thought. In addition, available crater chronologies (including our own) overestimate the number of craters larger than 150 km on the southern highlands, suggesting either that large craters have been efficiently erased over Martian history or that dynamical models need further refinement. Further, our chronology constrains the age of Isidis basin to be 4.05–4.2 Ga and that of the Borealis basin to be 4.35–4.40 Ga; these are predictions that can be tested with future sample and return missions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1972

The estimation of masses of individual galaxies in clusters of galaxies.

Three different methods of estimating masses are discussed. The 'density method' is based on the analysis of the density distribution of galaxies around the object whose mass is to be found. The 'bound-galaxy method' gives estimates of the mass of a double, triple, or quadruple system from analysis of the orbital motion of the components. The 'virial method' utilizes the formulas derived for the second method to obtain estimates of the virial-theorem masses of whole clusters, and thus to obtain upper limits on the mass of an individual galaxy in a cluster. The analytic formulas are developed and compared with computer experiments, and some applications are given.

Wolf, R. A.↗

NASA NTRS1994

Hot gas in the interstellar medium: A reanalysis of O VI absorption data

The Copernicus O(+5) column densities toward 72 stars provide a rare and valuable tracer of 10(exp 5.5) K gas in the interstellar medium. The original analysis of the data by Jenkins provided important clues about the distribution of interstellar O(+5) ions, but our understanding of the local interstellar medium has since grown substantially. We revisit that work, including the possibility that local hot gas may contribute a significant O(+5) column density to most lines of sight. Our reanalysis also includes slight improvements in the statistics and was found to be reliable when tested on simulated data sets. In the end, we come to conclusions about the distribution of interstellar O(+5) ions that differ considerably from those of the original analysis. With our reanalysis, some theoretical models now show promise. For example, our Local Bubble column density compares favorably with the estimated quantity of O(+5) within the remnant of an ancient local explosion. Similarly, our mean O(+5) column density per feature in more distant regions is like that found in models of hot interstellar bubbles from either stellar winds or ancient supernova explosions in a warm diffuse interstellar environment, suggesting that the hot gas in interstellar space may exist primarily within discrete regions of modest volume occupation rather than in a continuous and pervasive phase.

Shelton, R. L.↗

NASA NTRSDate not supplied

Evaluating Combined Lidar and Polarimeter Measurements of Cloud Top Parameters (Extinction, Scattering Cross Sections, and Droplet Number Density, Liquid Water Content)

We present a new method to derive profiles of extinction from a lidar which is then combined with polarimeter measurements to derive cloud droplet number density (CDNC) in the tops of warm clouds. The method employs polarization-sensitive elastic backscatter lidar measurements to estimate attenuation of the lidar signal within the cloud and polarimeter estimates of cloud droplet size distributions. The measurements used for this demonstration are from NASA Langley Research Center’s High Spectral Resolution Lidar – Generation 2 (HSRL-2) and NASA GISS’s Research Scanning Polarimeter (RSP). The measurements were acquired on NASA’s ACTIVATE mission, during which the instruments were deployed in a down-looking mode from a high-altitude aircraft, which flew in coordination with a low-flying aircraft acquiring coincident in situ measurements of cloud droplet size and number. The high vertical (1.25 m) and horizontal (~50 m) sampling resolution of the HSRL-2 data enabled retrievals of single-scattering extinction profiles to within ~2.5 optical depths of cloud top. Another key feature of the method was the well-calibrated measurement of backscatter at cloud top due to using the HSRL technique. The RSP retrievals of cloud droplet effective radius and variance were accomplished using the “cloud-bow” technique. Overall, the technique provides extinction profile estimates for the top 2.5 optical depths of water clouds that can be used to estimate the cloud droplet number density in various types of warm clouds. The mean extinction values at cloud top (0-1 optical depth) are compared against cloud drop size and number concentration acquired from wing-mounted probes (e.g., DMT Cloud Droplet Probe - CDP, SPEC Fast Cloud Droplet Probe FCDP, and SPEC 2D Stereo Probe - 2DS) that were deployed on the low-flying aircraft. Comparisons between the effective radius and variance from the polarimeter, lidar ratio (extinction to backscatter) from the lidar and polarimeter, and LWC are also presented. All measurements were acquired over the Western North Atlantic over 3 years from 2020 to 2022.

lidar↗

DOE OSTI2020

Passive NO x adsorption on Pd/H-ZSM-5: Experiments and modeling

A combined experimental and modeling study of the passive NO x adsorber (PNA) is presented that advances the understanding and prediction of the effects of various operating parameters and material properties of H-ZSM-5 and Pd/H-ZSM-5. Experiments reveal the NO x uptake process to be kinetically limited. Two microkinetic schemes are developed to explain the NO x uptake and release and NO 2 generation data. Both schemes are incorporated into a 1+1 D monolith model to predict and validate NO x uptake and temperature programmed desorption (TPD) data. Scheme I involves Z – [PdOH] + , Z – Pd 2+ Z – and Z – Pd + with Z – Pd + as the strongest NO binding site. Scheme II involves reduction of PdO 2 to PdO and nitrate formation. Model tuning utilizes a combination of infrared spectroscopy measurements and density functional theory (DFT) estimates of energy barriers. Lastly, the model is validated at different conditions including feed parameters and Pd loading.

42 ENGINEERING↗