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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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At least 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Developments on two lithium vapor-box linear test-stand experiments

The lithium vapor-box divertor is a possible fusion power exhaust solution.It uses condensation pumping to create a gradient of vapor density in a divertor slot; this should allow a stable detachment front without active feedback.As initial explorations of the concept, two test stands which take the form of three connected cylindrical stainless steel boxes are being developed: one without plasma at PPPL, to test models of lithium evaporation and flow; and one for the linear plasma device Magnum-PSI (at DIFFER in Eindhoven, The Netherlands) to test the ability of a lithium vapor cloud to induce volumetric detachment and redistribute the plasma power.The first experiment uses boxes with diameters of 6 cm, joined by apertures with diameters of 2.2 cm. Up to 1 g of Li is placed in one box, which is heated to up to 600 degrees C. The Li evaporates, then flows to and condenses in the two other, cooler boxes over several minutes. The quantity of Li transported is assessed by weighing the boxes before and after the heating cycle, and is compared to the quantity predicted to flow for the box at its measured temperature using a Direct Simulation Monte Carlo code, SPARTA. With good experimental conditions, the two values agree to within 15%.The experiment on Magnum-PSI is in the conceptual design stage.The design is assessed by simulations using the code B2.5-Eunomia.They show that when the hydrogen-ion plasma beam, with n_e = 4e20 per cubic meter, T_e = 1.5 eV, and r = 1 cm, is passed through a 16 cm long, 12 Pa, 625 degree C Li vapor cloud, the plasma heat flux and pressure on the target are significantly reduced compared to the case without Li.With the Li present, the plasma is cooled by excitation of Li neutrals followed by radiation until it volumetrically recombines, lowering the heat flux from 3.7 MW/m^2 to 0.13 MW/m^2, and the pressure is reduced by 93%, largely by collisions of hydrogen ions with neutral Li.

divertor↗
DOE OSTI2022

A combined experimental and modelling study of granite hydrothermal alteration

Geochemical reactions can induce significant changes of rock reservoir porosity and permeability via mineral dissolution and precipitation processes, affecting the long-term fluid behaviour within various geological systems. Here, the understanding and quantification of these reactions rely on field and experimental studies and on the predictions of reactive transport models. The present study was aimed at assessing the extent to which current geochemical models integrating available mineral dissolution/precipitation rate equations can reproduce the experimental data obtained from 4 to 17-day long hydrothermal alteration experiments of a muscovite-biotite granite and, thus, help provide an accurate description of the evolution of geothermal systems within granitic reservoirs. The experiments were conducted at a constant temperature of 180 °C and over an aqueous fluid pH range of 2 to 8.5, using both mixed-flow and static batch reactors. Modelled major element (K, Al, Si, Ca, and Mg) concentrations were generally in satisfactory agreement with the corresponding measured elemental fluxes – the differences between modelled and experimental values were generally within a factor of 5 – and the predicted identity and mass of formed secondary phases were consistent with the microscopic observations of the reacted solids. However, larger differences between measured and modelled element concentrations were observed when significant amounts of secondary phases formed, notably at pH 2 to 3, and for longer-term batch experiments. Much of this concentration difference stems from the underestimation of the amounts of Al-phases formed at acid to near-neutral pH. Although an idealized rock composition was considered, the observed mismatch between model calculations and experimental data can be attributed to inadequate mineral precipitation reaction rates and a poor description of reactive surface areas in existing geochemical modelling codes. More accurate quantification of precipitation kinetics, including nucleation and growth, and improved descriptions of the temporal change of mineral surface area would enhance the predictive capabilities of reactive transport models and benefit, particularly, the efforts aimed at increasing the sustainability of EGS reservoirs.

58 GEOSCIENCES↗
DOE OSTI2021

Simulation studies of the interaction of laser radiation with additively manufactured foams

The interaction of laser radiation with foams of various porosities and low densities has been the subject of several numerical and experimental studies. In all cases, the modeling of low-Z under-dense foams as uniform gases of equivalent average density using standard radiation-hydrodynamics codes has resulted in heat-front velocities that are considerably faster than those observed experimentally. It has been theoretically conjectured that this difference may be attributed to the breakdown of the foam’s morphology, leading to a dynamics of filament expansion where the ion and electron energy partitions are significantly different from those calculated using the uniform gas model. We found that 3D computer simulations employing a disconnected representation of the foam’s microstructure which allowed for the dynamics of foam element heating, expansion, and stagnation largely supported the theoretical picture. Simulations using this model for laser experiments on under-dense 2 mg cc -1 SiO 2 aerogel foams reproduced the experimental data fairly well. We used the validated model in simulations of low-density structured foam-like materials (produced via additive manufacturing) with a variety of morphologies. We found that the log-pile configurations were consistent with the analytical propagation model of Gus’kov et al. Further validation of the model was obtained by simulating experiments performed at the Jupiter Laser Facility using the log-pile and octet-truss foam morphologies. Simulations of the foam-laser interaction using a wave propagation code showed that the microstructure was able to enhance stimulated Brillouin scattering (SBS) by concentrating the light energy into density holes. In turn, this promotes laser filamentation, reducing SBS and bringing the predicted values closer to the experimental data.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Generation of meter-scale hydrogen plasmas and efficient, pump-depletion-limited wakefield excitation using 10 GeV electron bunches

High repetition rates and efficient energy transfer to the accelerating beam are important for a future linear collider based on the beam-driven plasma wakefield acceleration scheme (PWFA-LC). This paper reports the first results from the Plasma Wakefield Acceleration Collaboration (E300) that are beginning to address both of these issues using the recently commissioned FACET-II facility at SLAC national accelerator laboratory. Here we have generated meter-scale hydrogen plasmas using time-structured 10 GeV electron bunches from FACET-II, which hold the promise of dramatically increasing the repetition rate of PWFA by rapidly replenishing the gas between each shot compared to the hitherto used lithium plasmas that operate at 1–10 Hz. Furthermore, we have excited wakes in such plasmas that are suitable for high gradient particle acceleration with high drive-bunch to wake energy transfer efficiency- a first step in achieving a high overall energy transfer efficiency. We have done this by using time-structured electron drive bunches that typically have one or more ultra-high current (> 30 kA) femtosecond spike(s) superimposed on a longer (~0.4 ps) lower current (< 10 kA) bunch structure. The first spike effectively field-ionizes the gas and produces a meter-scale (30–160 cm) plasma, whereas the subsequent beam charge creates a wake. The length and amplitude of the wake depends on the longitudinal current profile of the bunch and plasma density. We find that the onset of pump depletion, when some of the drive beam electrons are nearly fully depleted of their energy, occurs for hydrogen pressure ≥ 1.5Torr. We also show that some electrons in the rear of the bunch can gain several GeV energies from the wake. These results are reproduced by particle-in-cell simulations using the QPAD code. At a pressure of ~2Torr, simulation results and experimental data show that the beam transfers about 60% of its energy to the wake.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Vadose Zone Model for M Pond Area for Composite Analysis

The objectives of the vadose modeling for the updated Hanford Site composite analysis (CA) are to simulate the flow and transport of water and radionuclide releases from the surface to the water table and to provide radionuclide transfer rates for the plateau to river (P2R) model, version 8.3 (CP-57037, Model Package Report: Plateau to River Groundwater Model, Version 8.3). Water additions include natural recharge and water discharged to the ground as a result of industrial processes associated with Hanford Site operations. Contaminant sources include radionuclides in water discharged to the ground during operations and radionuclides disposed “dry” in solid waste burial grounds or other means. The following 16 radionuclides were selected for this modeling effort; carbon-14 (C-14), chlorine-36 (Cl-36), tritium (H-3), iodine-129 (I-129), neptunium-237 (Np-237), rhenium-187 (Re-187), strontium-90 (Sr-90), technetium-99 (Tc-99), uranium-232 (U-232), uranium-233 (U-233), uranium-234 (U-234), uranium-235 (U-235), uranium-236 (U-236), uranium-238 (U-238), radium-226 (Ra-226), and thorium-230 (Th-230). The simulation time starts in 1943 and ends at 12070, which is 10,000 years after assumed Hanford Site closure in 2070. The parallel version of the Subsurface Transport Over Multiple Phases (STOMP1) simulator, officially named the exascale Subsurface Transport Over Multiple Phases (eSTOMP), is used to simulate flow and transport for the vadose models. The documentation for the STOMP code is comprehensive. The theoretical and numerical approaches applied in the STOMP code are documented in a published theory guide (PNNL-12030, STOMP Subsurface Transport Over Multiple Phases Version 2.0 Theory Guide). The code has undergone a rigorous verification procedure against analytical solutions, laboratory-scale experiments, and field-scale demonstrations. The application guide (PNNL-11216, STOMP Subsurface Transport Over Multiple Phases Application Guide) provides instructive examples in the application of the code to classical groundwater problems. The user’s guide (PNNL-15782, STOMP: Subsurface Transport Over Multiple Phases Version 4.0: User’s Guide) describes the general use, input file formatting, compilation, and execution of the code. The primary output of the vadose zone modeling is radionuclide transfer rates to the groundwater for input into the P2R model. The rates will be summed over the 100 by 100 m P2R grid cells that fall within the vadose zone model source domain.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

Towards Thermomechanical Processing of Alloy 709: Progress in Defining High-Temperature Deformation-Recrystallization "Space"

The Advanced Reactor Technologies (ART) Program has established a multi-year plan to develop Alloy 709 advanced stainless steel, generate the data package and develop material-specific design parameters in qualifying it as a new structural material for Class A construction in the American Society of Mechanical Engineers (ASME) Boiler and Pressure Vessel Code, Section III, Division 5, High Temperature Reactors (ASME 2025). In collaboration with material vendors, the Advanced Materials Development activities under ART have successfully scaled the Alloy 709 plate form production from a laboratory heat of 500 pounds to commercial heats totaling 133,000 pounds of Alloy 709 plate fabricated from three heats. The goal of the overall Alloy 709 development program is to establish the necessary microstructural and mechanical properties relationship for Alloy 709 to ultimately develop fabrication parameters for other product forms such as bars, pipes, and forgings using the available ART Alloy 709 materials. This study will enable its deployment in the industry as an advanced construction material for high-temperature components. The objective of this Alloy 709 development work in FY 2025 is to experimentally determine the high-temperature deformation-recrystallization response of the Alloy 709 heats and to experimentally generate true stress-true strain data for Alloy 709 using the available commercial heat plate materials. Integral to this work is the previous characterization of the as-rolled materials and the determination of an effective solution-annealing process, which was reported in Y. Wang et al., 2023, and the evaluation of the effect of controlled cooling on the resultant precipitation in these commercial heats. This report summarizes and builds on the results of the previous reports to assess the high-temperature deformation behavior as a function of deformation temperature, strain and strain rate using commercial Alloy 709 heat 58776-3RB fabricated by G. O. Carlson and heat 529900-02 fabricated by Allegheny Technologies Incorporated (ATI) Specialty Rolled Products.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

encore : an O ( N g2) estimator for galaxy N -point correlation functions

ABSTRACT We present a new algorithm for efficiently computing the N-point correlation functions (NPCFs) of a 3D density field for arbitrary N. This can be applied both to a discrete spectroscopic galaxy survey and a continuous field. By expanding the statistics in a separable basis of isotropic functions built from spherical harmonics, the NPCFs can be estimated by counting pairs of particles in space, leading to an algorithm with complexity $\mathcal {O}(N_\mathrm{g}^2)$ for Ng particles, or $\mathcal {O}(N_\mathrm{FFT}\log N_\mathrm{FFT})$ when using a Fast Fourier Transform with NFFT grid-points. In practice, the rate-limiting step for N > 3 will often be the summation of the histogrammed spherical harmonic coefficients, particularly if the number of radial and angular bins is large. In this case, the algorithm scales linearly with Ng. The approach is implemented in the encore code, which can compute the 3PCF, 4PCF, 5PCF, and 6PCF of a BOSS-like galaxy survey in ${\sim}100$ CPU-hours, including the corrections necessary for non-uniform survey geometries. We discuss the implementation in depth, along with its GPU acceleration, and provide practical demonstration on realistic galaxy catalogues. Our approach can be straightforwardly applied to current and future data sets to unlock the potential of constraining cosmology from the higher point functions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Dynamic load balancing with enhanced shared-memory parallelism for particle-in-cell codes

Furthering our understanding of many of today’s interesting problems in plasma physics – including plasma based acceleration and magnetic reconnection with pair production due to quantum electrodynamic effects – requires large-scale kinetic simulations using particle-in-cell (PIC) codes. However, these simulations are extremely demanding, requiring that contemporary PIC codes be designed to efficiently use a new fleet of exascale computing architectures. To this end, the key issue of parallel load balance across computational nodes must be addressed. We discuss the implementation of dynamic load balancing by dividing the simulation space into many small, self-contained regions or ‘‘tiles,’’ along with shared-memory (e.g., OpenMP) parallelism both over many tiles and within single tiles. The load balancing algorithm can be used with three different topologies, including two space-filling curves. Here, we tested this implementation in the code Osiris and show low overhead and improved scalability with OpenMP thread number on simulations with both uniform load and severe load imbalance. Compared to other load-balancing techniques, our algorithm gives order-of-magnitude improvement in parallel scalability for simulations with severe load imbalance issues.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

A FAIR-compliant parts catalogue for genome engineering and expression control in Saccharomyces cerevisiae

The synthetic biology toolkit for baker's yeast, Saccharomyces cerevisiae, includes extensive genome engineering toolkits and parts repositories. However, with the increasing complexity of engineering tasks and versatile applications of this model eukaryote, there is a continued interest to expand and diversify the rational engineering capabilities in this chassis by FAIR (findable, accessible, interoperable, and reproducible) compliance. In this study, we designed and characterised 41 synthetic guide RNA sequences to expand the CRISPR-based genome engineering capabilities for easy and efficient replacement of genomically encoded elements. Moreover, we characterize in high temporal resolution 20 native promoters and 18 terminators using fluorescein and LUDOX CL-X as references for GFP expression and OD600 measurements, respectively. Additionally, all data and reported analysis is provided in a publicly accessible jupyter notebook providing a tool for researchers with low-coding skills to further explore the generated data as well as a template for researchers to write their own scripts. We expect the data, parts, and databases associated with this study to support a FAIR-compliant resource for further advancing the engineering of yeasts.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Ion Cyclotron Heating in a Levitated Dipole Fusion Reactor

OpenStar Technologies is pursuing the levitated dipole (LD) as a highly modular, loosely-coupled system that leverages their expertise in high temperature superconductor (HTS) technology. The next generation experiment at OpenStar, Tahi (Ma¯ori for “first”), will demonstrate the generation and confinement of fast ions in a levitated dipole for the first time. Ion cyclotron range of frequency (ICRF) heating is a leading candidate for energetic ion formation in Tahi. A frequency in the 10 MHz range will be used for H minority heating or D majority heating with waves launched from an antenna located above the floating coil. Unlike a tokamak, where the targeted cyclotron resonance is typically a vertical path through the center of the plasma, in a dipole the resonance location follows a C-shaped path from the separatrix to the center of the plasma. The value of B also varies significantly within the confined plasma resulting in a large number of cyclotron harmonics present in the low field region. Furthermore, levitated dipoles contain a “first closed flux surface” surrounding the floating coil, in addition to the traditional separatrix /last closed flux surface. Simulation e ff orts using full-wave ICRF codes show that ICRF heating of a levitated dipole reactor is feasible using a pair of toroidal current straps phased to launch the appropriate parallel ( i.e. poloidal) refractive index.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Impurity transport in ion- and electron-root confinement scenarios at Wendelstein 7-X

This paper reports on the observation of enhanced Ar impurity confinement in high density, turbulence reduced ion-root confinement (IRC) scenarios in Wendelstein 7-X (W7-X). Compared to the central electron-root confinement (CERC), Ar densities are substantially increased up to one order of magnitude and Ar flux profiles switch from slightly positive to pronounced negative fluxes all along the plasma radius in IRC. Estimations of the diffusive D and convective V transport parameter profiles using the STRAHL impurity transport code suggest a fundamentally different behavior in CERC and IRC with, compared to neoclassical values, high diffusive D and typical V profiles in CERC versus strongly reduced D and pronounced negative V profiles in IRC.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Toroidal injection angle dependence of EC assisted plasma initiation at DIII-D

An experimental scan of the electron cyclotron waves (EC) toroidal injection angle in plasma breakdown is performed at the DIII-D tokamak. The second harmonic, extraordinary mode EC is used for the study. The dependence of n e and T e on the EC injection angle cannot be conclusively drawn from this study due to the large error bars in the n e and T e measurements. On the other hand, high T e data points are observed in some discharges which can be explained by nonlinear heating. The D α emission measurement shows a clear relation between the breakdown time and the injection angle. An experimental investigation of the cause of the dependence of breakdown delay on the EC injection angle suggests that when the injection angle is oblique, the EC heating after the reflection at the inboard wall may become ineffective and cause the breakdown delay even when the EC heating before and directly upon injection remains effective. A preliminary run of the heat and transport balance code DYON indicates that the obtained dataset is suitable for a quantitative validation of EC absorption models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Snekmer: a scalable pipeline for protein sequence fingerprinting based on amino acid recoding

Abstract Motivation The vast expansion of sequence data generated from single organisms and microbiomes has precipitated the need for faster and more sensitive methods to assess evolutionary and functional relationships between proteins. Representing proteins as sets of short peptide sequences (kmers) has been used for rapid, accurate classification of proteins into functional categories; however, this approach employs an exact-match methodology and thus may be limited in terms of sensitivity and coverage. We have previously used similarity groupings, based on the chemical properties of amino acids, to form reduced character sets and recode proteins. This amino acid recoding (AAR) approach simplifies the construction of protein representations in the form of kmer vectors, which can link sequences with distant sequence similarity and provide accurate classification of problematic protein families. Results Here, we describe Snekmer, a software tool for recoding proteins into AAR kmer vectors and performing either (i) construction of supervised classification models trained on input protein families or (ii) clustering for de novo determination of protein families. We provide examples of the operation of the tool against a set of nitrogen cycling families originally collected using both standard hidden Markov models and a larger set of proteins from Uniprot and demonstrate that our method accurately differentiates these sequences in both operation modes. Availability and implementation Snekmer is written in Python using Snakemake. Code and data used in this article, along with tutorial notebooks, are available at http://github.com/PNNL-CompBio/Snekmer under an open-source BSD-3 license. Supplementary information Supplementary data are available at Bioinformatics Advances online.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

A New Miniaturized Acoustic Transmitter for Marine Animal Tracking

Most marine renewable energy (MRE) technologies are still in their infancy. Many uncertainties remain regarding MRE systems’ impacts on the marine environment and species where they are deployed, which is one of the major hurdles for these systems to be widely adopted at a commercial scale. Currently, the primary technologies to monitor marine animals’ behavior around existing or potential MRE deployment sites are optical and acoustic imaging. However, these methods cannot identify individual animals and thus are less useful in identifying protected species and studying their behavior. Implantable acoustic transmitters with unique identification codes could serve as a complementary technology. To minimize potential bias introduced to the study results, the implanted transmitters must be sufficiently small and light to not affect the animals’ behavior while still having acceptable signal strengths and service life. Recently, we developed a new miniaturized acoustic transmitter that offers a significantly improved signal strength and service life (140 days [projected value] at a 5-s transmission interval) in a smaller and lighter package (0.45 g in the air), compared to the existing technologies. The detection range and detection efficiency of the new transmitter were tested in an actual marine environment and demonstrated a detection range of up to 330 m, a 65% improvement over the existing commercial counterparts operating at similar frequencies. Here, we report the design principles, performance, and manufacturing procedure of the transmitter. Finally, theoretical estimates of the detection range, the actual range, and detection efficiency results from the field testing are presented.

acoustic telemetry↗
DOE OSTI2026

Expanding the genetic toolkit: adenine and cytosine base editors for gene disruption in Aspergillus niger

Despite revolutionizing fungal genetic engineering, conventional CRISPR/Cas9-mediated knockouts rely on DNA double-strand breaks (DSBs), which can cause unwanted insertions and deletions, chromosomal abnormalities, and cytotoxicity. Base editors such as adenine base editors (ABEs), which convert A‧T to G‧C, and cytosine base editors (CBEs), which convert C‧G to T‧A, offer a safer alternative by enabling predictable, target-specific single-nucleotide changes without introducing DSBs. To overcome the limitations of traditional genome editing in filamentous fungi, we developed efficient base-editing systems in Aspergillus niger . For the first time, we constructed an ABE in A. niger , achieving up to 80% editing efficiency and inducing predictable A-to-G mutations at the intended intron sites, disrupting gene function through mRNA mis-splicing. We also developed a highly efficient CBE system, capable of introducing premature stop codons with 50–100% efficiency. To broaden the editing scope, we implemented a Cas9-NG variant recognizing a relaxed PAM sequence requiring only a single guanine (G), enabling editing at start codons and splice sites. Leveraging this expanded scope, we established gene disruption approaches by targeting start codons via ABE-mediated A-to-G conversions (ATG-to-GTG and ATG-to-ACG) and CBE-mediated C-to-T conversion (ATG-to-ATA). Additionally, our base-editing systems enable multiplex gRNA delivery and marker-free editing of multiple genes. Collectively, the scope-expanding strategies increase the number of genes targetable for disruption by base-editing in A. niger by 26.3% and enable near-complete coverage of 96% of the coding genes. Overall, this work demonstrates the potential of ABE and CBE systems as versatile, efficient, and safer alternatives to DSBs-based gene disruption in filamentous fungi.

Aspergillus↗
DOE OSTI2020

Multi-Model and Multi-Scale Global Sensitivity Analysis for Identifying Controlling Processes of Complex Systems

An environmental model consists of multiple process level sub-models, and each sub-model represents a process that is key to the operation of the simulated system. Global sensitivity analysis methods have been widely used to identify important processes for system model development and improvement. The existing methods of global sensitivity analysis only consider parametric uncertainty, and are not capable of handling model uncertainty caused by multiple process models that arise from competing hypotheses about one or more processes. To address this problem, this project develops a new method to probe model output sensitivity to competing process models by integrating model averaging methods with variance-based global sensitivity analysis to address uncertainty in process models and parameters. The new method yields three process sensitivity indices. The first one is called first-order process sensitivity index, and it is derived as a single summary measure of relative process importance. Evaluating the index is computationally expensive, because it relies in a Monte Carlo scheme that requires thousands and even millions of model executions. To reduce computational cost, this project develops a computationally efficient, quasi Monte Carlo method, and this method is presented in Chapter 2 of this report with and a numerical example for demonstration. The numerical example shows that the results of the quasi Monte Carlo method are substantially close to those of the full Monte Carlo method, but the computational cost of the quasi Monte Carlo method is only 0.7% of that of the full Monte Carlo method. The second index is called total-effect process sensitivity index, and it measures interactions between different processes. Therefore, this sensitivity index includes the first-order process sensitivity index, and can be used to identify influential processes. On the other hand, the total-effect process sensitivity index can also be used to screen non-influential processes. This is demonstrated by two numerical examples using the Sobol-G* functions and groundwater flow models that consider recharge process, geological process, and snowmelt process. The numerical examples shows that the total-effect process sensitivity index is more informative than the first-order process sensitivity. The derivation of the process sensitivity index and the numerical examples are discussed in Chapter 3. Chapter 4 presents two computationally efficient methods for screening non-influential processes to exclude them from further investigation. The two methods are the multi-model difference-based sensitivity (MMDS) analysis method, which can be implemented using the Latin Hypercube Sampling. The second one is the implementation of MMDS method using a binning method. The numerical example for the Sobol-G* function indicates the two methods are capable of identifying non-influential models, and the numerical examples for the groundwater flow and reactive transport show that the two methods are effective for groundwater problems. However, it should be noted that the two methods are numerical approximations, and they can only be used for screening non-influential processes, not for ranking importance of system processes. All the sensitivity analysis methods are implemented by developing python codes, and the codes are in a software called SAMMPY: a python package for process sensitivity analysis under multiple models. The SAMMPY design and structure are discussed in Chapter 5, and the package is released to the public for free download.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Advances in Clayff Molecular Simulation of Layered and Nanoporous Materials and Their Aqueous Interfaces

As a general-purpose force field for molecular simulations of layered materials and their fluid interfaces, Clayff continues to see broad usage in atomistic computational modeling for numerous geoscience and materials science applications due to its (1) success in predicting properties of bulk nanoporous materials and their interfaces, (2) transferability to a range of layered and nanoporous materials, and (3) simple functional form which facilitates incorporation into a variety of simulation codes. Here, we review applications of Clayff to model bulk phases and interfaces not included in the original parameter set and recent modifications for modeling surface terminations such as hydroxylated nanoparticle edges. Overall, we conclude with a discussion of expectations for future developments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

BEYONDPLANCK IV. On end-to-end simulations in CMB analysis — Bayesian versus frequentist statistics

End-to-end simulations play a key role in the analysis of any high-sensitivity cosmic microwave background (CMB) experiment, providing high-fidelity systematic error propagation capabilities that are unmatched by any other means. In this paper, we address an important issue regarding such simulations, namely, how to define the inputs in terms of sky model and instrument parameters. These may either be taken as a constrained realization derived from the data or as a random realization independent from the data. We refer to these as posterior and prior simulations, respectively. We show that the two options lead to significantly different correlation structures, as prior simulations (contrary to posterior simulations) effectively include cosmic variance, but they exclude realization-specific correlations from non-linear degeneracies. Consequently, they quantify fundamentally different types of uncertainties. We argue that as a result, they also have different and complementary scientific uses, even if this dichotomy is not absolute. In particular, posterior simulations are in general more convenient for parameter estimation studies, while prior simulations are generally more convenient for model testing. Before BEYONDPLANCK, most pipelines used a mix of constrained and random inputs and applied the same hybrid simulations for all applications, even though the statistical justification for this is not always evident. BEYONDPLANCK represents the first end-to-end CMB simulation framework that is able to generate both types of simulations and these new capabilities have brought this topic to the forefront. The BEYONDPLANCK posterior simulations and their uses are described extensively in a suite of companion papers. In this work, we consider one important applications of the corresponding prior simulations, namely, code validation. Specifically, we generated a set of one-year LFI 30 GHz prior simulations with known inputs and we used these to validate the core low-level BEYONDPLANCK algorithms dealing with gain estimation, correlated noise estimation, and mapmaking.

79 ASTRONOMY AND ASTROPHYSICS↗