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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Solubility Predictions for Hanford Tank Concentrates with HSC - 20459

The commercially available Outotec HSC 9.9.0{sup R} provides excellent predictions for the solubilities of many species for Hanford waste tank concentrates. The HSC solubility predictions with a Harvie activity model agreed well with five boildowns that showed solubility limits for NaNO{sub 3}, NaNO{sub 2}, Na{sub 2}CO{sub 3}, NaF, Na{sub 2}SO{sub 4}, and Na{sub 3}PO{sub 4}. However, the HSC did not predict density and therefore water content very well and therefore we used the measured densities and derived water content from the difference between measured density and assays. Furthermore, we adjusted the HSC enthalpy for the minor species Na{sub 3}PO{sub 4}*NaF double salt in order to fit the five boildowns as well. Previous work has shown that gibbsite becomes and remains supersaturated in all of these boildowns and so there was no alumina precipitation despite supersaturation. Furthermore, an equilibrium model like HSC always shows complete oxidation of any TOC in the presence of nitrate and nitrite. We therefore suppressed the HSC oxidation of acetate and oxalate in order to fit measured acetate and oxalate solubilities as TOC. Space in Hanford waste tanks is very limited and therefore evaporator campaigns continue to recover needed tank space from dilute tank liquids. Prior to each evaporator campaign, a boildown of a sample of tank liquid for each campaign provides a basis for planning by measuring density, water activity, soluble species, and solids precipitation as a function of concentration at 18 deg. C. These boildowns then provide validations and calibrations for the HSC solubility prediction for Hanford wastes. Previous work has shown the solubilities of minor electrolytes in these five boildowns follow rather simple power law solubility products. Hanford's 222-S laboratory has reported each of five boildowns for concentrated liquids from five waste tanks and tank blends. All boildowns eventually showed the precipitation of the dominant electrolyte, NaNO{sub 3}, and overall solution activity largely drives all solubility. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Validation of Hadron Mass Correction Schemes in Deep Inelastic Scattering at Low Energy Transfer

One method of describing the quark-gluon of the structure proton relies on factorizing its cross-section into a process-dependent short distance element and an independent long distance element that quantifies the quark and gluon momentum distributions within the proton. This research focuses on validating the kinematic range at which factorization theorems still accurately describe the cross-section, in particular for events that simulate scattering on large momentum quarks, that are sensitive to the details of the color mechanism. In this regime, effects which otherwise scale away at large energies, become non-negligible at low energies. The goal of this research is to assess the viability of an extended version of ?collinear factorization? recently proposed by J. Guerrero and A. Accardi, which includes kinematic corrections at quark level, known as ?hadron mass corrections?, to account for the masses of the quarks and the target. To accomplish this, deep inelastic scattering events are simulated using a realistic model of deep inelastic scattering, in which one may analytically calculate both the structure functions and the quark distribution functions. These simulated experiments are then used to test the viability of the proposed factorization theorem by fitting the quark distributions and comparing these to the analytically calculable ones. It is found that the viability of hadron mass corrections in low energy scattering experiments, such as those at Jefferson Lab, extends beyond the kinematic range suggested by analytic calculations alone, provided that residual higher twist corrections are simultaneously fitted to the data.

Krause, Andrew↗
DOE OSTI2022

Sensitivity Study of Multiscale and Phenomenological Elasto-Viscoplastic Grade 91 Material Models for Component-Scale Response

Many advanced nuclear reactor concepts currently being developed are targeting higher operating temperatures relative to the current fleet of light water nuclear reactors, for efficiency gains and other operational considerations. The design of high temperature structural components with reliable long-term operational performance will depend on material models that accurately capture the inelastic deformation mechanisms active in these environments. In this work, we perform a detailed parameter sensitivity analysis of two unified elasto-viscoplastic Grade 91 material models capable of capturing long term high temperature creep deformation. The first model is a phenomelogical material model from the Nuclear Engineering Material Library (NEML) developed at Argonne National Lab. The NEML model parameters and their uncertainty were fit to a range of Grade 91 experimental data using Bayesian Markov Chain Monte Carlo analysis. The second model is a LAROMance data-driven surrogate material model developed at Los Alamos National Lab. The LAROMance model is fit to a large database of responses produced by a mechanistic crystal plasticity based polycrystal model. Parameters for the LAROMance surrogate material model reflect the pedigree of the Grade 91 microstructure. Both material models have been integrated into the Grizzly code, based on the open-source MOOSE multiphysics simulation framework, to simulate both the progression of aging mechanisms and the effects of that aging on nuclear power plant structures. Grizzly is used analyze a three-dimensional Grade 91 piping system to compare the long-term inelastic response predicted by these two fundamentally different models and assess the sensitivity of the material model input parameters on this quantity of interest.

42 ENGINEERING↗
DOE OSTI2024

Physics-Based Machine Learning Methods for U-235 Forensics Signatures

Signatures of low-intensity U-235 sources have been recently studied by utilizing a variety of machine learning (ML) classifiers using features derived from gamma spectral measurements collected under structured campaigns. Several ML classifiers, such as ensemble of tress and classification trees, revealed misleadingly-optimistic training error due to over-fitting, and furthermore, their performance is not directly relatable to the physical properties due to their data-driven, opaque designs. We present a regression-based ML method that first estimates the inverse distance to the source and then utilizes a threshold to infer its presence, by representing the background as a source located at an infinite distance. For the inverse distance estimation, we study the ensemble of trees and Gaussian process regression methods, and a hyper parameter auto-tuning and selection method that employs five regression estimators. These methods avoid the over-fitting observed in several ML classifiers, while providing the classification error nearly comparable to them based on independent test data. Their error is directly related to estimates of the inverse physical distance to source, and the precision of error determines the seperability property that determines the false alarm and missed detection rates. The property of monotonic decrease of the source strength with increasing detector distance combined with Poisson distribution of measurements is utilized to analytically validate these methods by deriving the generalization equations of underlying regression methods.

Rao, Nageswara↗
DOE OSTI2024

Light Detecting and Ranging (LIDAR) for in-situ heliostat optical error assessment

A system and method for optical assessment of a heliostat includes obtaining a point cloud data representing an image of the heliostat; isolating the data; filtering and fitting the filtered heliostat data to a bounding box; translating the heliostat data to a plane to aid in segmentation; segmenting a plurality of facets of the heliostat fitting each of the segmented facets to a respective plane; generating normal vectors characterizing each of the plurality of facets; and calculating a canting angle associated with each respective facet of the plurality of facets. A heliostat with mirrored facets and a scanner are provided. The scanner captures point cloud data representing the heliostat, which is segmented for each facet. Normal vectors characterize the facets and a canting angle is calculated for the respective facet.

Small, Daniel E.↗
DOE OSTI2025

AGR-5/6/7 Thermal Model with Non-uniform Gas Gaps

Fuel compact temperatures are a crucial factor in assessing the irradiation performance of tri-structural isotropic fuel particles. In the absence of direct measurement, fuel compact temperatures were calculated using a three-dimensional finite element thermal model, which is subject to simulation uncertainty. The most dominant factor in the uncertainty of calculated fuel temperatures is the gas gap uncertainty due to the nub-to-shell clearance caused by a design error of AGR-5/6/7 capsules. The thermal model was revised to examine the most probable graphite offset position for six different days during the irradiation for Capsules 1 and 2. The analysis varied the offset distance and azimuthal direction at both the top and bottom of the holder. The best-fit offset was estimated based on the minimum root mean square error of the residuals (measured minus calculated) for the operational thermocouples (TCs). From these results, the following conclusions were made: (1) The holder offsets led to slightly lower average temperatures but wider temperature variations (lower minimum and higher peak fuel temperatures) for both Capsule 1 and Capsule 2. (2) During earlier cycles (162A–164B), when numerous TCs were still operational, the best-fit offset distance varied over a specific range for both the top and bottom ([0.002–0.0035 in.] for Capsule 1 and [0.003-0.004 in] for Capsule 2). In contrast, the offset azimuthal direction varied widely, especially for the offset at the bottom of the Capsule 1 holder. This is because holder movement was somewhat constrained at the top of Capsule 1 by the TC leads running through the capsule head and into the holder and by the through tubes in Capsule 2, but the Capsule 1 bottom did not have this type of constraint. (3) During later cycles, when all TCs failed, applying the maximum possible offset of 0.006 in. to the northwest direction for both the top and bottom resulted in a calculated peak fuel temperature of 1557? in Capsule 1 (i.e., a 135? increase from 1422? with zero offset on September 20, 2019 (166A)); the maximum offset of 0.0068 in. to the south for both top and bottom resulted in a calculated peak fuel temperature of 1110°C in Capsule 2 on April 20, 2020 (i.e., a 116? increase from 994? with zero offset (168A)). High peak fuel temperatures in Capsule 1 during Cycle 166A could be the cause of massive particle failure near the end of this cycle. (4) Even though the highest temperature at the tip of Type-N TCs, such as TC-1-7, slightly exceeded 1000?, the temperature along the TC wire reached as high as 1335? assuming an offset of 0.006 in. in the northwest of Capsule 1 holder near the end of Cycle 166A. This temperature significantly exceeds the temperature threshold at which TC degradation is expected to occur, ultimately contributing to considerable particle failures in Capsule 1. For eight Type-N TCs in Capsule 2, the peak TC line temperature was much lower (i.e., 1029°C for TC-2-5), assuming maximum offset of 00068 in. to the south during cycle 168A.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Searching for Neutrino Tridents in the NOvA Near Detector

This dissertation presents a search for neutrino trident production in the NOvA near detector through the coherent ``dimuon" channel: $\nu_\mu +\hspace{1pt}\text{X} \rightarrow \nu_\mu + \mu^- + \mu^+ +\hspace{1pt}\text{X}$. Trident production is a rare, purely electroweak process with sensitivity to physics beyond the Standard Model. The theoretical background, motivation for studying the process, and previous experimental measurements are reviewed. The analysis uses data collected by the NOvA near detector (ND) from Fermilab's Neutrinos at the Main Injector (NuMI) beam between November 2014 and February 2024, corresponding to an exposure of $25.5\times 10^{20}$ protons on target. The ND is a segmented tracking calorimeter located 800~m from the beam target, receiving neutrinos with a mean energy of 2~GeV. A multi-pass background reduction strategy is implemented, including the development of a novel dimuon-specific tracking technique. Trident candidates are identified using a boost ed decision tree classifier trained on simulated signal and background events. Limited background Monte Carlo statistics necessitate the use of functional fits to sideband data, which are extrapolated to estimate backgrounds in the signal region. The unblinded data contain 9 trident-like events, with an estimated background of 5.66 $\pm$ 5.15 events. This yields a best fit estimate of 3.34 tridents compared to the Standard Model prediction of 4.66. A profiled Feldman-Cousins method is used to determine a 90\% confidence interval of [0,9.1] on the number of signal events, corresponding to an upper limit of 1.95$\times$ the Standard Model prediction. This result represents the lowest energy search for trident events to date, and the first experimental contribution to the process in 27 years.

Bowles, Reed Scott [Indiana U.]↗
DOE OSTI2025

Constraining GREA, an alternative theory accounting for the present cosmic acceleration

The origin of the Universe's late-time accelerated expansion remains unknown. The General Relativistic Entropic Acceleration (GREA) theory offers a compelling alternative to $Λ$CDM, attributing cosmic acceleration to entropy growth associated with cosmic and black hole horizons, without invoking a cosmological constant. We test GREA against the latest DESI DR2 Baryon Acoustic Oscillations (BAO), multiple Type Ia supernova compilations (Union3, Pantheon$\texttt{+}$, DES-SN5YR), and cosmic microwave background (CMB) distance measurements. While GREA is not nested within $Λ$CDM, it achieves a comparable goodness-of-fit, highlighting its potential as a theoretically motivated framework that circumvents some of the fine-tuning issues of the standard $Λ$CDM cosmology. We find that the best-fit model features a transient phantom crossing at $z \lesssim 2$, with $w_a\equiv \mathrm{d} w(a=1)/\mathrm{d}a \simeq-0.3$, in good agreement with observations. However, its present-day value $w_0\equiv w(z=0)$ is tightly constrained to be $w_0\simeq-1$. Upcoming low-redshift (i.e. $z < 1$) cosmological probes, from both background and perturbations, will offer promising avenues for further exploring the viability of the GREA theory.

Calderon, R. [Prague, Inst. Phys.] (ORCID:00000002↗
DOE OSTI2025

KIPM Detector Characterization in QUIET

Kinetic Inductance Phonon‑Mediated (KIPM) detectors are superconducting microwave resonators that sense energy depositions in the substrate through a transient shift in their resonant frequency. In this work, I installed new devices in the QUIET cryogenic facility and used a network analyzer to drive them across a range of power levels. At each setting, I measured the transmitted signal and fit it to a simple notch‑filter model, allowing us to extract key performance metrics. Despite the increased noise at low power, the model consistently captured the resonance behavior. I first measured the resonance parameters as a function of RF drive power, then repeated the measurement across a range of temperatures to test whether the device behaved like an MKID. While the notch-filter fits captured the resonance reliably, the observed temperature dependence did not match the expected MKID signature — indicating that these first in-house fabricated chips are not yet functioning as true MKIDs. Overall, this reframes our work as a study of resonance parameter extraction and identification, pointing towards future iterations of device design and fabrication to get the true MKID response.

Savitala, Akash [U. Washington, Seattle (main); Fe↗
DOE OSTI2026

$B \to π$, $B_{(s)} \to D_{(s)}$ from 2+1+1 Flavor Lattice QCD

We present a lattice-QCD calculation of the hadronic form factors for $B$-meson semileptonic decays computed using the highly improved staggered quark action for both valence and sea quarks on the MILC collaborations 2+1+1-flavor ensembles with lattice spacing ranging from 0.09 fm to 0.03 fm, many with physical pion masses On our finest ensembles, we compute the form factors directly at the physical $b$-quark mass. We discuss the computational setup and analysis strategies for two- and three-point correlation functions. For $B_{(s)} \to D_{(s)}$ we present preliminary results of chiral-continuum fits for the scalar and vector form factors. The goal of this project is a percent-level determination of the scalar and vector form factors to enable high-precision determinations of $|V_{ub}|$ and $|V_{cb}|$. This work fits into a broader program of lattice-QCD studies of weak $B$-meson decays by the Fermilab Lattice and MILC Collaborations.

Cassar, Nicholas [Colorado State U.]↗
DOE OSTI2026

Defining Probe Closure Offset and Scan Stitching Methodology for Element Contact Profilometry in the Hot Fuel Examination Facility

The Element Contact Profilometer (ECP) is a non-destructive post-irradiation examination (PIE) method established in the Materials and Fuels Complex (MFC) Hot Fuel Examination Facility (HFEF). The ECP suspends a fuel rod with a standard end-fitting in a vertical orientation and draws it between two opposed Sony probes with sapphire rod tips, which measure the diameter directly as a function of vertical stage position through contact profilometry. The ECP is equipped with concave rollers, which pinch the rod to maintain a consist position between these sapphire probe tips. A schematic of the analysis head is shown in Figure 1. The gripper that suspends the rod end-fitting is able to rotate to allow measuring of any azimuthal angle around the rod. This system is used to characterize the diameter of full-length light water reactor (LWR) irradiated fuel rods at multiple azimuthal angles in support of the Advanced Fuels Campaign (AFC).

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

Clustering of high-redshift quasars with DESI DR2

We present clustering measurements for high-redshift quasars using data from the Dark Energy Spectroscopic Instrument Data Release 2. Our sample consists of quasars with $2.0 < z < 3.5$ in the luminosity range $M_{1450} \leq -19.94$ mag. We measure the mean quasar bias $b_Q(\bar{z} = 2.48) = 3.61 \pm 0.01$ for the full sample of $\sim 715,000$ quasars and quantify the redshift evolution of quasar bias by dividing the sample into four equal redshift bins. There is strong evolution of the quasar bias with redshift that is well fit by the function $b_Q(z) = a [(1 + z)^2 - 6.565] + b$ with $a=0.230 \pm 0.007$ and $b=2.394 \pm 0.035$, and this fit is also a good match to lower redshift measurements in the literature. This bias evolution is consistent with a characteristic halo mass of $\bar{M}_{\mathrm{h}} \sim 10^{12}\,\mathrm{M_\odot}$ that does not vary significantly with redshift. The inferred duty cycles for quasars in our sample are $f_{\mathrm{duty}} \sim 10^{-2}$, staying mostly constant over redshifts. We investigate the luminosity dependence of quasar clustering by dividing each of our four redshift bins into three luminosity bins. The size of our quasar sample permits the first statistically significant measurement of the luminosity dependence of quasar bias at these redshifts. We measure weak dependence of quasar bias on luminosity at fixed redshift, inconsistent with no dependence, but weaker than predicted by a model in which quasar luminosity is tightly correlated with halo mass. These clustering measurements provide a stringent test for models of active black hole light curves and the black hole-halo connection at high redshift.

Charles, M. [Ohio State U.; Chicago U., KICP] (ORC↗
DOE OSTI2026

Quality and Loss Factor Characterization of YBCO Superconducting Transmission Lines for Axion Dark Matter Detection

Axion haloscope experiments aim to detect the conversion of axions into microwave photons under a strong magnetic field through resonant cavity techniques. The conversion produces an extremely small signal, requiring a cryogenic environment to reduce thermal noise, and low-loss superconducting transmission lines for minimal attenuation in the readout chain. Yttrium barium copper oxide (YBCO) cables are a promising candidate. Unlike commonly used low-loss cryogenic cables such as niobium (Nb) and niobium titanium (NbTi), which have low critical fields, YBCO is a high-temperature superconductor that can remain stable in strong magnetic fields. We characterized the quality and loss of five stripline resonators from the Brookhaven Technology Group: three YBCO, a copper reference, and a silver reference. Experimental methodology included collecting scattering parameter data on a vector network analyzer for the samples at 77 K along with room temperature baseline measurements, and employing both Lorentzian-fit and circle-fitting techniques to confirm the coupling regime and corroborate results. We achieved quality factors on the order of $10^3$ with corresponding loss factors on the order of $10^{-1}$ dB/m. Trends were comparable with literature data on Nb and NbTi at 4 K, which did have lower loss under these conditions, but suggested similar or perhaps better loss for YBCO when accounting for the temperature difference. We also developed a cryogenic probe for future measurements in a 14 T applied field at 30 mK. This will serve to directly evaluate YBCO's durability in magnetic fields, and we expect significantly improved performance at millikelvin temperatures.

Marinos, Z. [UCLA]↗
DOE OSTI2026

Design and Characterization of the 162.5 MHz RF Component Layout for Fermilab's PIP-II Reference Line

The Proton Improvement Plan II (PIP-II) Reference Line at Fermi National Accelerator Laboratory distributes phase-stable radio-frequency (RF) signals throughout the accelerator. PIP-II requires stable timing and phase reference signals so its accelerating cavities transfer energy to the particle beam at the correct point in each RF cycle. The full system includes 162.5, 325, and 650 MHz sections corresponding to the frequency sections of the PIP-II Linac, with this project focusing on the 162.5 MHz section. The Reference Line must provide a phase stable source signal while responding to phase changes caused by environmental conditions or system drift. Its RF components will be mounted on aluminum heat plates inside a temperature controlled enclosure to further limit temperature-driven phase changes. To prepare the system for manufacture, the project reviewed component functions and dimensions, developed a computer-aided design (CAD) model, and arranged the hardware to support short cable paths, grounding, fastener access, and maintenance. Several full scale, three dimensional printed prototypes allowed the available components to be mounted and inspected. These fit checks revealed mechanical conflicts and guided revisions to component placement, countersink geometry, labeling, and plate thickness. Electrical characterization was also performed on selected RF hardware to compare its measured behavior with the performance metrics that were set for our design. Overall, the project produced a manufacturable 162.5 MHz layout, physical fit-check prototypes, and documented electrical measurements that support review before metal fabrication. The 325 and 650 MHz layouts remain future work because they require additional minor mechanical changes.

Subedi, Harsheet [Unlisted, US, CA] (ORCID:0009000↗
DOE OSTI2026

Precise Modeling of a Complex Solenoidal Magnetic Field Using a Combination of Analytic Functions and a PINN

We demonstrate an iterative approach to modeling a sparsely measured magnetic field in a large-bore solenoid. This approach uses a hybrid of traditional and machine learning techniques. The traditional technique is a linear least-squares fit using a series solution to Laplace's equation, while the machine learning technique involves the training of a physics-informed neural network (PINN) on the least-squares fit residuals. We use a newly defined activation function "DELTAsnake," a modification to the snake activation function proposed by Ziyin et al. that allows for stronger curvature and non-monotonicity. The combined model approximately obeys Maxwell's equations to a level sufficient for producing high quality physics simulations and analysis. Our approach is applied to a highly realistic calculation of the expected magnetic field in the Mu2e experiment's Detector Solenoid which includes a simple model for the expected statistical measurement uncertainties. Using ten toy measurement simulations, we demonstrate the capabilities of our model in comparison to the least-squares method alone; the least-squares method alone results in a reduced chi-squared statistic of ${2.15 \pm 0.01}$, while our approach improves the reduced chi-square to ${1.034 \pm 0.005}$. Furthermore, for an average toy simulation, we show that the range of the RMS of the three field component residuals reduces from ${0.07-0.37}$ Gauss to ${0.05-0.07}$ Gauss. We find that this novel method is robust against a realistic systematic uncertainty deriving from Hall probe calibration bias and can be used to significantly reduce the number of measurements required to achieve an accurate model.

Kampa, Cole [Caltech] (ORCID:0000000192972920)↗
DOE OSTI2026

SPT-3G D1: Quadratic-Estimator CMB Lensing Reconstruction and Cosmology

We present a map of the cosmic microwave background (CMB) lensing potential reconstructed from observations taken during the 2019 and 2020 seasons with the third-generation camera on the South Pole Telescope (SPT), covering the $1500\,{\rm deg}^{2}$ SPT-3G Main field, referred to as the SPT-3G D1 dataset. From the multi-frequency temperature and polarization data, we reconstruct the CMB lensing field using a quadratic estimator that jointly accounts for the $T$, $E$, and $B$ fields and their covariance. The resulting lensing map is dominated by polarization information for $L \lesssim 600$ and provides the highest signal-to-noise measurement per mode reported to date. With nuisance parameters fixed to their best-fit values, we measure a lensing amplitude consistent with unity at $2\%$ precision relative to the $Λ$CDM model that best fits the combined Planck, ACT DR6, and SPT-3G D1 $TT/TE/EE$ likelihoods (${\rm CMB}_{\rm SPA}$). We further measure the structure-growth parameter $σ_{8}Ω_{\rm m}^{0.25}$ to be $0.6046\pm0.0096$ from the SPT-3G D1 lensing spectrum alone and $0.6020\pm0.0084$ when combined with ACT DR6 and Planck PR4 CMB lensing. By further combining this with ${\rm CMB}_{\rm SPA}$ and the latest DESI DR2 BAO data, we obtain $\sum m_ν < 0.072\,\mathrm{eV}$ (95% C.L.) when allowing the neutrino mass to vary within $Λ$CDM. Compared with previous work, the better agreement of our measurement with DESI DR2 BAO yields both this relaxed upper bound and reduced ($\mathord{\sim}2σ$) preferences for nonzero spatial curvature and for deviations of $(w_0,w_a)$ from the $Λ$CDM expectation. When we combine CMB lensing with the DES Y3 3$\times$2pt analysis, we obtain $S_{8}=0.811\pm0.011$, corresponding to a $1.4\%$ constraint on the late-time clustering amplitude. This precision is competitive with that obtained from the primary CMB within $Λ$CDM.

Omori, Y. [Chicago U., Astron. Astrophys. Ctr.; Ch↗
DOE OSTI2023

Energy calibration of germanium detectors for the Majorana Demonstrator

The Majorana Demonstrator was a search for neutrinoless double-beta decay (0νββ) in the 76 Ge isotope. It was staged at the 4850-foot level of the Sanford Underground Research Facility (SURF) in Lead, SD. The experiment consisted of 58 germanium detectors housed in a low background shield and was calibrated once per week by deploying a 228 Th line source for 1 to 2 hours. The energy scale calibration determination for the detector array was automated using custom analysis tools. We describe the offline procedure for calibration of the Demonstrator germanium detectors, including the simultaneous fitting of multiple spectral peaks, estimation of energy scale uncertainties, and the automation of the calibration procedure.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

CheKiPEUQ Intro 1: Bayesian Parameter Estimation Considering Uncertainty or Error from both Experiments and Theory**

A common goal is extraction of physico-chemical parameter values such as pre-exponentials and activation energies from experiment. Ever increasing knowledge from experiments and computations is enabling semi-quantitative prior predictions of such values. When prior knowledge of physically realistic ranges is available, a method named Bayesian parameter estimation (BPE) enables more physically realistic parameter estimation relative to unsophisticated fitting by seeking the most probable value when considering together the uncertainties from prior knowledge, experimental data, and approximations in the model. An impediment to widespread use of BPE is a lack of understanding, training, and user-friendly software. Along with this invited publication, a general software package for BPE is being released that is user-friendly and that does not require understanding of the math behind the methodology. Overall, two previously unpublished catalysis science examples are provided along with considerations and guidelines for successful application of BPE. Following this work, BPE can become more widespread to enable extraction of physically meaningful parameter values.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗