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DOE OSTI2023

CCSI Toolset 3.18 Release

CCSI Toolset 3.18 Release Highlights FOQUS was updated to allow installation for users using MacOS on Apple silicon. FOQUS Cloud support was added for user plugins. The Optimality-Based Design of Experiments tutorials were updated to reflect the latest changes in the user interface flow. The plot discrete sliders were fixed for CDF and 3D plots within Uncertainty Quantification, which were not working due to a matplotlib depreciation. The installation was updated to set the default location for the PSUADE executable if found in the environment. Updates were made to allow compatibility with NumPy 1.25. Additional documentation changes were made to fix typographical errors and fix a broken link to optional software.

AS↗

DOE OSTI2024

CCSI Toolset 3.21 Release

CCSI Toolset 3.21 Release Highlights Parallelization support was added for Sequential Design of Experiments (SDOE) computations using Dask (preliminary). Input type dependent ordering capability was added to the SDOE module. With this implementation the user can specify the level of difficulty to change an input (Easy or Hard) and FOQUS will generate the appropriate ordered design depending on the input difficulty combination. Python version support was extended. FOQUS is now compatible with Python 3.8 through 3.12. Platforms used for automated testing were expanded to include macOS ARM (Apple Silicon). Updates to the FOQUS documentation to include information on how to set paths for SimSinter and TurbineLite. Turbine configuration section was added to Debugging Documentation.

AS↗

DOE OSTI2016

Hydrodynamics of suspensions of passive and active rigid particles: a rigid multiblob approach

We develop a rigid multiblob method for numerically solving the mobility problem for suspensions of passive and active rigid particles of complex shape in Stokes flow in unconfined, partially confined, and fully confined geometries. As in a number of existing methods, we discretize rigid bodies using a collection of minimally resolved spherical blobs constrained to move as a rigid body, to arrive at a potentially large linear system of equations for the unknown Lagrange multipliers and rigid-body motions. Here we develop a block-diagonal preconditioner for this linear system and show that a standard Krylov solver converges in a modest number of iterations that is essentially independent of the number of particles. Key to the efficiency of the method is a technique for fast computation of the product of the blob-blob mobility matrix and a vector. For unbounded suspensions, we rely on existing analytical expressions for the Rotne-Prager-Yamakawa tensor combined with a fast multipole method (FMM) to obtain linear scaling in the number of particles. For suspensions sedimented against a single no-slip boundary, we use a direct summation on a graphical processing unit (GPU), which gives quadratic asymptotic scaling with the number of particles. For fully confined domains, such as periodic suspensions or suspensions confined in slit and square channels, we extend a recently developed rigid-body immersed boundary method by B. Kallemov, A. P. S. Bhalla, B. E. Griffith, and A. Donev (Commun. Appl. Math. Comput. Sci. 11 (2016), no. 1, 79-141) to suspensions of freely moving passive or active rigid particles at zero Reynolds number. We demonstrate that the iterative solver for the coupled fluid and rigid-body equations converges in a bounded number of iterations regardless of the system size. In our approach, each iteration only requires a few cycles of a geometric multigrid solver for the Poisson equation, and an application of the block-diagonal preconditioner, leading to linear scaling with the number of particles. We optimize a number of parameters in the iterative solvers and apply our method to a variety of benchmark problems to carefully assess the accuracy of the rigid multiblob approach as a function of the resolution. We also model the dynamics of colloidal particles studied in recent experiments, such as passive boomerangs in a slit channel, as well as a pair of non-Brownian active nanorods sedimented against a wall.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2013

Development and Testing of Advanced Accelerator Structures and Technologies at 11.424 GHz (Final Report)

The areas of activity are grouped by Task. Task 1 involved a study of the key physics issues associated with the use of high gradient dielectric-loaded accelerating (DLA) structures in rf linear accelerators, and was carried out in collaboration with Argonne National Laboratory (ANL) and Euclid Techlabs LLC; Task 2 involved a study of high-gain active microwave pulse compressors, and was carried out in collaboration with Omega-P, Inc. and the Institute of Applied Physics of the Russian Academy of Sciences. The experiments were carried out in the X-band Magnicon Laboratory at the Naval Research Laboratory (NRL). The studies under Task 1 were focused on multipactor and breakdown in externally driven DLA structures at the 200-ns timescale. Suppression of multipactor and breakdown are essential to the practical application of dielectric structures in rf linear accelerators. During the first year of this program, we carried out a study of a doubly tapered clamped quartz traveling-wave (TW) structure that operated at up to 15 MV/m without breakdown by eliminating dielectric joints, thus avoiding the joint breakdown that had characterized many earlier experiments. However, strong multipactor loading was observed in the structure. In the second year, we carried out a successful test of a TW DLA structure with a sputtered copper exterior coating that eliminated the need for a clamped metal enclosure to form the outer metallic boundary, thus simplifying the fabrication of the structure. In the second year, we also carried out the first test of a dielectric-loaded standing-wave (SW) accelerating structure. Multipactor loading limited the achievable accelerating gradient in the structure to 9 MV/m, but the SW structure proved to be a useful configuration for studying multipactor physics. To continue this study, a new standing-wave structure is in preparation that will permit direct measurements of the energy stored in the structure for new studies of multipactor physics. Finally, in the third year of the program, we focused on the suppression of multipactor loading using an applied axial magnetic field, as proposed by Chang et al. [C. Chang et al., J. Appl. Phys. 110, 063304 (2011).]. Chang used an analytic model and PIC simulations to show that an axial magnetic field can reduce the period of the secondary electron trajectories on the dielectric surface, and thus spoil the multipactor resonance condition. The optimum effect occurs when the ratio of the gyrofrequency to the rf frequency is in the range of ~ 0.7 to 1. For an X-band structure, this is equivalent to a solenoidal field of 2.8–4 kG. This approach to multipactor suppression is attractive because it maintains the advantages of a DLA structure and is independent of other accelerator parameters.

43 PARTICLE ACCELERATORS↗

DOE OSTI2014

Advancing Renewable Materials by Light and X-ray Scattering

With the ultimate goal to design PHA polymer nanocomposites with tailored properties, we have completed systematic study of the influence of cooling rate [Xie et al, J. Appl. Poly. Sci., 2008] and nanofiller [Xie et al, Polymer 2009] characteristics on model bionanocomposites. Structure-property relationships for a model bionanocomposites system were investigated. These results yielded new fundamental knowledge that supports the discovery of cost-effective manufacturing technologies for a family of promising polyhydroxyalkanoates (PHAs) polyesters, with the potential to replace polyethylene and polypropylene (see Noda letter). Our results show that simple two-phase composite models do not account for the data. Although improvement of the mechanical properties (stiffness/modulus and toughness) must be due to alteration of the matrix by the nanoparticle filler, the observed improvement was not caused by the change of crystallinity or spherulitic morphology. Instead, improvement depends on the molecular weight of the polymer matrix and unknown filler-matrix interactions.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Transfer Factors for Contaminant Uptake by Fruit and Nut Trees

Transfer of radionuclides from soils into plants is one of the key mechanisms for long-term contamination of the human food chain. Nearly all computer models that address soil-to-plant uptake of radionuclides use empirically-derived transfer factors to address this process. Essentially all available soil-to-plant transfer factors are based on measurements in annual crops. Because very few measurements are available for tree fruits, samples were taken of alfalfa and oats and the stems, leaves, and fruits and nuts of almond, apple, apricot, carob, fig, grape, nectarine, pecan, pistachio (natural and grafted), and pomegranate, along with local surface soil. The samples were dried, ground, weighed, and analyzed for trace constituents through a combination of induction-coupled plasma mass spectrometry and instrumental neutron activation analysis for a wide range of naturally-occurring elements. Analysis results are presented and converted to soil-to-plant transfer factors. These are compared to commonly used and internationally recommended values. Those determined for annual crops are very similar to commonly-used values; those determined for tree fruits show interesting differences. Most macro- and micronutrients are slightly reduced in fruits; non-essential elements are reduced further. These findings may be used in existing computer models and may allow development of tree-fruit-specific transfer models.

concentration ratio↗

DOE OSTI2014

The feasibility of mobile computing for on-site inspection.

With over 5 billion cellphones in a world of 7 billion inhabitants, mobile phones are the most quickly adopted consumer technology in the history of the world. Miniaturized, power-efficient sensors, especially video-capable cameras, are becoming extremely widespread, especially when one factors in wearable technology like Apple s Pebble, GoPro video systems, Google Glass, and lifeloggers. Tablet computers are becoming more common, lighter weight, and power-efficient. In this report the authors explore recent developments in mobile computing and their potential application to on-site inspection for arms control verification and treaty compliance determination. We examine how such technology can effectively be applied to current and potential future inspection regimes. Use cases are given for both host-escort and inspection teams. The results of field trials and their implications for on-site inspections are discussed.

Horak, Karl Emanuel↗

DOE OSTI2015

Two-Dimensional Correlation Method for Polymer Analysis

Since its introduction by Noda in 1986 two-dimension correlation spectroscopy has been offering polymer scientists an opportunity to look more deeply into collected spectroscopic data. When the spectra are recorded in response to an external perturbation, it is possible to correlate the spectra and expand the information over a separate spectra axis allow for enhancement of spectral resolution, the ability to determine synchronous change, and a unique way to organize observed changes in the spectra into sequential order following a set of three simple rules. By organizing the 2D spectra into synchronous change plots and asynchronous change plots it is possible to correlate change between spectral regions and develop their temporal relationships to one another. With the introduction of moving-window correlation-spectroscopy by Thomas and Richardson in 2000, a method of binning and processing data, it became possible to directly correlate relationships generated in the spectra from the change in the perturbation variable. This method takes advantage of the added resolution of two-dimension spectroscopy and has been applied to study very week transitions found in polymer materials. Appling both of these techniques we are beginning to develop an understanding of how polymers decay under radiolytic aging, to develop a stronger understanding of changes in mechanical properties and the service capabilities of materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

History of Los Alamos Participation in Active Experiments in Space

Beginning with the Teak nuclear test in 1958, Los Alamos has a long history of participation in active experiments in space. The last pertinent nuclear tests were the five explosions as part of the Dominic series in 1962. The Partial Test Ban Treaty signed in August 1963 prohibited all test detonations of nuclear weapons except for those conducted underground. Beginning with the “Apple” thermite barium release in June 1968 Los Alamos has participated in nearly 100 non-nuclear experiments in space, the last being the NASA-sponsored “AA-2” strontium and europium doped barium thermite releases in the Arecibo beam in July of 1992. The rationale for these experiments ranged from studying basic plasma processes such as gradientdriven structuring and velocity-space instabilities to illuminating the convection of plasmas in the ionosphere and polar cap to ionospheric depletion experiments to the B.E.A.R. 1-MeV neutral particle beam test in 1989. This report reviews the objectives, techniques and diagnostics of Los Alamos participation in active experiments in space.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2016

Developing a Scalable System for Biorecovery of Critical Materials from Industrial Waste with Gluconobacter Oxydans

Organic acid production by Gluconobacter oxydans has been proposed as part of a potential economical and environmentally friendly heterotrophic bioleaching process for recovery of rare earth elements from industrial waste. To provide organic acids in a quantity and at a rate useful for commercial bioleaching, continuous culture of the acid-producing organism will be necessary. The objective of this research project was to determine optimal conditions for continuous cultivation of G. oxydans for production of organic acids. Cultures were subjected to dilution rates ranging from .05 hr -1 to .38 hr -1 to determine the optimum conditions for production of lixiviant agents. Previous studies have identified methods for maximizing production of gluconic acid and 2,5-diketogluconic acid from G. oxydans , yet the utilization of these and other unidentified G. oxydans metabolites for leaching of rare earth metals is largely unexplored. Continuous cultures exhibited sustained organic acid production for at least 110 hours, while batch fermentations showed slowed growth rates after 16 hours. Several parameters, namely optical density, dissolved oxygen, organic acid concentration and pH, were monitored to characterize the steady state conditions of the fermentation process. The observed trend was increasing acidity with decreasing dilution rates, as the lowest dilution rate of 0.05 hr -1 yielded the highest gluconic acid concentration of 176 mM and lowest pH of 2.20. Trace amounts of 2,5-diketogluconic acid were detected only at the 0.05 hr-1 dilution rate, likely because the pH of the bioreactors was not maintained within the window for gluconate dehydrogenase activity [Silberbach, M., et al., Appl Microbiol Biotechnol, 2003. 62(1): p. 92-8].

60 APPLIED LIFE SCIENCES↗

DOE OSTI2019

Leveraging Connections 2018 Progress Report

This 2018 progress report contains a list of Los Alamos National Laboratory's top innovations of the time, including: Inventing - Los Alamos National Laboratory has been inventing for the past 75 years to accomplish the difficult, the unexpected and at times, what seems impossible. The Feynman Center is rethinking roadmaps for patent and software strategies to enable Los Alamos to achieve greater impact of its innovations; Innovating - The US technology advantage in national security is dependent on continual innovation. Los Alamos’ immense contributions in leading edge science and technology research and development are directed into solving complex and forthcoming national security challenges. Check out the Technology Snapshot platform at https://techsnapshot.lanl.gov to explore Los Alamos’s technologies ready to be developed into disruptive applications; Disrupting - Known well for developing the first nuclear weapon, big and small science at Los Alamos is behind many other disruptive innovations. This year we are highlighting Los Alamos’s leadership in small modular nuclear reactor design and development, work on international nuclear safeguards electronics instrumentation, and first demonstrated deployment of non-destructive testing to measure corrosion in nuclear material storage containers; Partnering - Los Alamos science has assisted partners big and small with their toughest challenges, this year Los Alamos scientists assisted two New Mexico farm owners—Tim Seaman with Manzanar Los Silvestres apple orchard in Abiquiu and Christopher Bassett of Freshies of New Mexico in El Guique — protect their crops from frost.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2017

Magnetic Tuning of a Quasi-Periodic Elliptically Polarized Undulator

A 2.8 m long quasi-periodic APPLE II type (Advanced Planar Polarized Light Emitter II) undulator, is being commissioned at National Synchrotron Light Source II (NSLS-II). It will service the Electron SpectroMicroscopy (ESM) beamline in the framework of the NEXT (NSLS-II Experimental Tools) project [1]. It has been designated to provide high brilliance photon beams with variable polarization from VUV to soft X-Rays. Although this EPU (Elliptically Polarizing Undulator) was procured as a turn-key device from Kyma [2], the vendor was only responsible for the mechanical frame and the control system. Sorting and assembly of the magnet modules and the magnetic field tuning - Shimming and Magic Finger- were performed at the NSLS-II Magnetic Measurement Lab. In this report the field optimization techniques implemented in-house to correct the undesirable phasedependent errors and the final results of the magnetic tuning will be described together with the spectral performance of the device.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Magnetic Optimization of the SST-EPU60 for NSLS-II

The SST-EPU60 is a pure permanent magnet Elliptically Polarized Undulator (EPU) APPLE-II* type developed at Advanced Design Consulting (ADC) for the Synchrotron Radiation Center at University of Wisconsin–Madison [1]. This device was selected to be reused for the Spectroscopy Soft and Tender (SST) beamline at the National Synchrotron Light Source II (NSLS-II). However, due to the more stringent performance requirements of the NSLS-II storage ring, magnetic field tuning was necessary to achieve required specification. This paper reports the details of the SST-EPU60 refurbishment activities including the additional magnetic field measurements and the final results of the magnetic adjustment.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Performance of Quantum Dot Coatings for Luminescent Solar Concentrating Windows: Cooperative Research and Development Final Report, CRADA Number CRD-16-00640

The two major outcomes from this DOE supported collaboration between UbiQD and NREL were: 1) an expert analysis/modeling of the expected performance and cost of luminescent solar concentrating windows with quantum dot coatings, and 2) critical R&D characterization of materials and device performance analysis using equipment and processes that are too expensive for UbiQD to perform in-house. The latter also included third-party validation of the device performance with an NREL-certified conversion efficiency that was ultimately published. (see ACS Energy Lett. 2018 and recently ACS Appl. Energy Mater. 2020).

14 SOLAR ENERGY↗

DOE OSTI2022

Smart Phone Application to Compute Annual Solar Production of One Panel of a Plug-and-Play Solar Appliance (Cooperative Research and Development Final Report, CRADA Number CRD-19-00832)

The primary goal of the project is to develop a smart phone application (App) that will be available in both the Apple App Store and the Android store that displays results from the NREL's photovoltaic application, PVWatts Calculator, an application that estimates the energy production and cost of energy of grid-connected PV energy systems, and that will provide quick-response changes based on the orientation of the smart phone by the end user.

14 SOLAR ENERGY↗

DOE OSTI2023

Correlating Tomographic Chemical Inhomogeneity and Low Energy Electronic Structure in Layered Quantum Materials

Photoemission spectroscopy (PES) is a suite of experimental tools to learn about the electronic and chemical structure of materials and surfaces. Normally implemented in a surface-sensitive manner, the research performed under this grant focused on pushing PES into less explored regimes, to reveal bulk electronic structure, to reveal tomographic (layer-resolved) chemistry and electronic structure of layered materials and heterostructures, and to reveal interface phenomena at the junction of two different materials. Standing wave (SW) spectroscopies have also been applied to PdCoO2, a material of interest due to its high conductivity and electron-hydrodynamic tendencies. This material can be modeled as an alternating layered structure consisting of metallic Pd layers and insulating CoO2 layers. Using SW XPS, the total electronic structure has been decomposed into contributions from the two layers, and computations highlighted the different many-body interactions in the two layers (Comm. Phys. 4, 143 (2021)). We have also used hard-x-ray angle-resolved photoemission spectroscopy (ARPES), to investigate LaB6, a technologically important material with widespread application as a cathode material for electron microscopes. We measured the bulk electronic structure of this material and found that the one-step model of photoemission better captured the electronic structure and correlations. This model treats the three steps of the photoemission process—excitation, transport of the photoelectron to the crystal surface, and escape into the vacuum—as a single quantum mechanically coherent process (Phys. Rev. Mater. 5, 055002 (2021)). We also applied x-ray photoelectron spectroscopy, implemented in a near total reflection grazing incidence geometry to elucidate technologically relevant interfaces, such as those between a substrate and photoresist (J. Phys. D: Appl. Phys. 54 464002 (2021)).

36 MATERIALS SCIENCE↗

DOE OSTI2023

Initial OpenStudio Profiling Results

OpenStudio’s performance has not historically been an area of much work, but as it has successfully replaced ad hoc model generation solutions, the performance of the software is more and more central to continuing success. This report describes an initial effort to profile OpenStudio, describes the problems encountered, the solutions to those problems, and some early recommendations for further work should funding become available. The approach taken here is to use special software, referred to as profilers, to assess the code and how it executes. This approach is more appropriate for this kind of software than the checkpoint-style timing that is often done with numerical codes. Profiling was most successful on the MacOS platform, where Apple’s Instruments software was able to decipher the complexities of OpenStudio’s command line execution of a workflow. Even with the limited exploration of performance done here, the team quickly ran into limitations imposed on the code by the stateless architecture, and the team recommends an evaluation of this architecture as a good next step to improve performance.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Task 12 Sustainability - Methodological Guidelines on Net Energy Analysis of Photovoltaic Electricity (2nd Edition)

Net Energy Analysis (NEA) is a structured, comprehensive method of quantifying the extent to which a given energy source is able to provide a net energy gain (i.e., an energy surplus) to the end user, after accounting for all the energy losses occurring along the chain of processes that are required to exploit it (i.e., for its extraction, processing and transformation into a usable energy carrier, and delivery to the end user), as well as for all the additional energy 'investments' that are required in order to carry out the same chain of processes. However, this general framework leaves the individual practitioner with a range of choices that can affect the results and thus, the conclusions of a NEA study. The current IEA PVPS guidelines were developed to provide guidance on assuring consistency, balance, and quality to enhance the credibility and reliability of the results from photovoltaic (PV) NEAs. The guidelines represent a consensus among the authors - PV NEA experts in North America and Europe - for assumptions made on PV performance, process inputs and outputs, methods of analysis, and reporting of the results. Guidance is given on photovoltaic-specific parameters used as inputs in NEA and on choices and assumptions in inventory data analysis and on implementation of modelling approaches. A consistent approach towards system modelling, the functional unit, the system boundaries and allocation aspects enhance the credibility of PV electricity NEA studies and enables balanced NEA-based comparisons. Specifically, "apples-to-oranges" comparisons of different energy carriers (e.g., fuels vs. electricity) are not methodologically sound and are to be avoided in all cases; also, any comparison across renewable and non-renewable electricity generation technologies must clearly point out the intrinsically short-term nature of the NEA viewpoint, which does not capture the long-term sustainability implications of renewable vs. non-renewable primary energy harvesting and use: non-renewable primary energy resources are depleted and finally exhausted (irrespective of the size of the EROI), while renewable primary energy resources are not. This document provides an in-depth discussion of a common metric of NEA, namely the energy return on investment (EROI), and how this is to be interpreted vis-a-vis the deceptively similar-sounding metrics in the field of Life Cycle Assessment (LCA): cumulative energy demand (CED) and non-renewable cumulative energy demand (nr-CED) per unit output. Specifically, a number of key differences are highlighted between these metrics as applied to electricity production systems, which are listed in Table S-1.

14 SOLAR ENERGY↗