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DOE OSTI2017

IMPEDANCE MEASUREMENT OF VACUUM CHAMBER COMPONENTS FOR THE ADVANCE PHOTON SOURCE (APS) UPGRADE

The proposed Advance Photon Source Upgrade (APS-U) employs a multi-bend achromat (MBA) lattice to increase the photon brightness by two to three orders of magnitude. One of the main design challenges of the upgrade is to minimize rf heating and collective instabilities associated with the impedance of small-aperture vacuum components. As part of this effort, my research focuses on impedance measurement and simulation of various MBA vacuum components. Here, we present the summary of the impedance contributions for the APS-U and describe our planned impedance measurement technique, including some measurement results for the non-evaporative getter (NEG)-coated copper chamber and simulation results for other critical components using a novel Goubau line (G-line) set up.

APS↗

DOE OSTI2017

Impedance measurement of vacuum chamber components for the Advance Photon Source(APS) Upgrade

Collective effects↗

DOE OSTI2023

Multi-scale modeling of the evolution of structure and properties in materials for nuclear energy applications

Nuclear energy is an important component of an overall strategy to address climate change. Idaho National Laboratory (INL) is the U.S. Department of Energy’s primary facility for research and development in nuclear science and technology for energy generation, supporting the improvement and life extension of the existing reactor fleet and the development and licensing of new reactor designs. Computational modeling is an important component of these activities, particularly in the area of materials for nuclear applications, where experimental data can be very challenging and expensive to acquire, and where data is especially scarce for new reactor designs. INL has used multi-scale modeling – linking atomistic, mesoscale, and engineering scales – to improve the ability to predict the performance of materials for nuclear energy applications. These modeling efforts make extensive of MOOSE (Multiphysics Object-Oriented Simulation Environment), a general-purpose open source finite element framework developed at INL. In this talk, I will give an overview of the approach and tools used, and several examples of application, including performance of nuclear fuels, understanding radiation-driven formation of nanoscale void and gas bubble superlattices, and powder densification through electric field assisted sintering.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Multi-scale modeling of the evolution of structure and properties in materials for nuclear energy applications

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS2008

Derivation of Boundary Manikins: A Principal Component Analysis

When designing any human-system interface, it is critical to provide realistic anthropometry to properly represent how a person fits within a given space. This study aimed to identify a minimum number of boundary manikins or representative models of subjects anthropometry from a target population, which would realistically represent the population. The boundary manikin anthropometry was derived using, Principal Component Analysis (PCA). PCA is a statistical approach to reduce a multi-dimensional dataset using eigenvectors and eigenvalues. The measurements used in the PCA were identified as those measurements critical for suit and cockpit design. The PCA yielded a total of 26 manikins per gender, as well as their anthropometry from the target population. Reduction techniques were implemented to reduce this number further with a final result of 20 female and 22 male subjects. The anthropometry of the boundary manikins was then be used to create 3D digital models (to be discussed in subsequent papers) intended for use by designers to test components of their space suit design, to verify that the requirements specified in the Human Systems Integration Requirements (HSIR) document are met. The end-goal is to allow for designers to generate suits which accommodate the diverse anthropometry of the user population.

Young, Karen↗

DOE OSTI2019

Exact solution of multi-bunch instabilities for ultra-relativistic constant energy bunches in particle accelerators

In particle accelerators the multi-bunch beams of charged particles excite electromagnetic wakefields in the accelerating cavities and other beam-line components. These wakefields may cause instability in the longitudinal and transverse motion of these bunches leading to the beam loss. Thus, the analysis of such multi-bunch effects is critical in any accelerator design. Here in this paper, we present a new analytical method to exactly describe the multi-bunch transverse instabilities for ultra-relativistic electron bunches coasting at a constant energy through a uniform beam-focusing system. We discuss two cases: same bunch energy for all bunches and different energy from bunch to bunch. For the first case the solution is based on a special class of polynomials, while for the second case the solution is a finite sum of sinusoidal functions. We demonstrate the use of this approach with examples and compare the results of a numerical differential equation solver against our rigorous results. Our method could also be applied to the analysis of beam breakup within a single bunch. This approach can be extended beyond accelerator physics to study other many-body systems where an $n\mathrm{th}$ body is affected by only the preceding $n-1$ bodies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

Magnetic Polarization Measurements of the Multi-modal Plasma Response to 3D fields in the EAST Tokamak

A multi-modal plasma response to applied non-axisymmetric fields has been found in EAST tokamak plasmas. Here, multi-modal means the radial and poloidal structure of an individually driven toroidal harmonic is not fixed. The signature of such a multi-modal response is the magnetic polarization (ratio of radial and poloidal components) of the plasma response field measured on the low field side device mid-plane. A difference in the 3D coil phasing (the relative phase of two coil arrays) dependencies between the two responses is observed in response to n=2 fields in the same plasma for which the n=1 responses are well synchronized. Neither the maximum radial nor the maximum poloidal field response to n=2 fields agrees with the best applied phasing for mitigating edge localized modes, suggesting that the edge plasma response is not a dominant component of either polarization. GPEC modeling reproduces the discrepant phasing dependences of the experimental measurements, and confirms the edge resonances are maximized by the coil phasing that mitigates ELMs in the experiments. The model confirms the measured plasma response is not dominated by resonant current drive from the external field. Instead, non-resonant contributions play a large role in the diagnostic signal for both toroidal harmonics n=1 and n=2. The analysis in this paper demonstrates the ability of 3D modeling to connect external magnetic sensor measurements to the internal plasma physics and accurately predict optimal applied 3D field configurations in multi-modal plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2016

THE ORBITAL AND PHYSICAL PARAMETERS, AND THE DISTANCE OF THE ECLIPSING BINARY SYSTEM OGLE-LMC-ECL-25658 IN THE LARGE MAGELLANIC CLOUD

We present an analysis of a new detached eclipsing binary, OGLE-LMC-ECL-25658, in the Large Magellanic Cloud (LMC). The system consists of two late G-type giant stars on an eccentric orbit with an orbital period of ∼200 days. The system shows total eclipses and the components have similar temperatures, making it ideal for a precise distance determination. Using multi-color photometric and high resolution spectroscopic data, we have performed an analysis of light and radial velocity curves simultaneously using the Wilson–Devinney code. We derived orbital and physical parameters of the binary with a high precision of <1%. The masses and surface metallicities of the components are virtually the same and equal to 2.23±0.02 M{sub ⊙} and [Fe/H] = −0.63±0.10 dex. However, their radii and rates of rotation show a distinct trace of differential stellar evolution. The distance to the system was calculated using an infrared calibration between V-band surface brightness and (V–K) color, leading to a distance modulus of (m−M) = 18.452±0.023 (statistical) ± 0.046 (systematic). Because OGLE-LMC-ECL-25658 is located relatively far from the LMC barycenter, we applied a geometrical correction for its position in the LMC disk using the van der Marel et al. model of the LMC. The resulting barycenter distance to the galaxy is d{sub LMC} = 50.30±0.53 (stat.) kpc, and is in perfect agreement with the earlier result of Pietrzyński et al.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

components for the MuMMI software release

The Department of Energy and the National Cancer Institute have developed new software for conducting multi-scale simulations of complex systems. This software, called the Multiscale Machine-Learned Modeling Infrastructure (MuMMI), couples simulations on three spatial scales to study slow, large-scale reorganizations of biomolecular systems with the speed of continuum and coarse-grained models while revealing selected interactions at full atomic precision. In these simulations, coarse-to-fine model conversions are used to spawn relevant fine-scale simulations along chosen order parameters, and fine-to-coarse feedback is used to iteratively improve the accuracy and multi-scale consistency of coarse-scale and continuum simulations. The complete MuMMI framework will be reviewed and released as open-source software by Lawrence Livermore National Laboratory. This review covers a subset of the MuMMI components that were developed exclusively at the Los Alamos National Laboratory.

Neale, Christopher↗

NASA NTRS1993

Nonlinear dynamic simulation of single- and multi-spool core engines

In this paper a new computational method for accurate simulation of the nonlinear dynamic behavior of single- and multi-spool core engines, turbofan engines, and power generation gas turbine engines is presented. In order to perform the simulation, a modularly structured computer code has been developed which includes individual mathematical modules representing various engine components. The generic structure of the code enables the dynamic simulation of arbitrary engine configurations ranging from single-spool thrust generation to multi-spool thrust/power generation engines under adverse dynamic operating conditions. For precise simulation of turbine and compressor components, row-by-row calculation procedures were implemented that account for the specific turbine and compressor cascade and blade geometry and characteristics. The dynamic behavior of the subject engine is calculated by solving a number of systems of partial differential equations, which describe the unsteady behavior of the individual components. In order to ensure the capability, accuracy, robustness, and reliability of the code, comprehensive critical performance assessment and validation tests were performed. As representatives, three different transient cases with single- and multi-spool thrust and power generation engines were simulated. The transient cases range from operating with a prescribed fuel schedule, to extreme load changes, to generator and turbine shut down.

Schobeiri, T.↗

DOE OSTI2025

Multi-Scale Modeling of the Evolution of Structure and Properties in Materials for Nuclear Energy Applications [Slides]

Nuclear energy is an important component of an overall strategy to address climate change. Idaho National Laboratory (INL) is the U.S. Department of Energy’s primary facility for research and development in nuclear science and technology for energy generation, supporting the improvement and life extension of the existing reactor fleet and the development and licensing of new reactor designs. Computational modeling is an important component of these activities, particularly in the area of materials for nuclear applications, where experimental data can be very challenging and expensive to acquire, and where data is especially scarce for new reactor designs. INL has used multi-scale modeling – linking atomistic, mesoscale, and engineering scales – to improve the ability to predict the performance of materials for nuclear energy applications. In this talk, I will give an overview of the approach and tools used, and several examples of application, including performance of nuclear fuels, understanding radiation-driven formation of nanoscale void and gas bubble superlattices, and powder densification through electric field assisted sintering.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2026

Toward Intelligent Multimodal Holography for Real-Time Chemical Imaging of Dynamic Ion Separation

Molecular-level visualization of ion transport and separation dynamics in complex environments is crucial for advancing energy systems, water purification, and critical materials recovery. Achieving this requires imaging platforms that combine structural sensitivity, chemical specificity, and real-time operation. Digital off-axis holography (DOAH) provides high-throughput, label-free quantitative phase imaging but inherently lacks chemical selectivity. Integrating DOAH with complementary spectroscopic channels such as fluorescence or hyperspectral imaging introduces the needed molecular specificity, while also creating challenges in multimodal data fusion, synchronization, and computational throughput. Artificial intelligence offers a powerful route to address these limitations by uniting physics-based reconstruction with data-driven interpretation. In this Perspective, we outline a framework for intelligent multimodal holography and demonstrate its potential using a preliminary AI-driven test case. Raw DOAH holograms of lanthanide solutions subjected to magnetic field gradients were analyzed using multi-agent AI workflows that autonomously selected reconstruction tools, extracted NMF components, and generated scientific claims consistent with true paramagnetic and diamagnetic behavior. This demonstration shows how AI-enabled reasoning can deliver real-time chemical–structural interpretation directly from raw holograms. Together, these advances define a path toward adaptive, intelligent holography platforms capable of supporting in situ chemical separations, dynamic ion transport analysis, and next-generation interfacial science.

Ricchiuti, Giovanna↗

DOE OSTI2022

Concurrent Enhancement of Acetylene Uptake Capacity and Selectivity by Progressive Core Expansion and Extra–Framework Anions in Pore–Space–Partitioned Metal–Organic Frameworks

A multi-stage core-expansion method is proposed here as one component of the integrative binding-site/extender/core-expansion (BEC) strategy. The conceptual deconstruction of the partitioning ligand into three editable parts draws our focus onto progressive core expansion and allows the optimization of both acetylene uptake and selectivity. Herein the effectiveness of this strategy is shown through a family of eight cationic pore-partitioned materials containing three different partitioning ligands and various counter anions. The optimized structure, Co 3 -cpt-tph-Cl (Hcpt=4-(p-carboxyphenyl)-1,2,4-triazole, H-tph=(2,5,8-tri-(4-pyridyl)-1,3,4,6,7,9-hexaazaphenalene) with the largest surface area and highest C 2 H 2 uptake capacity (200 cm 3 /g at 298 K), also exhibits (desirably) the lowest CO 2 uptake and hence the highest C 2 H 2 /CO 2 selectivity. The successful boost in both C 2 H 2 capacity and IAST selectivity allows Co 3 -cpt-tph-Cl to rank among the best crystalline porous materials, ionic MOFs in particular, for C 2 H 2 uptake and C 2 H 2 /CO 2 experimental breakthrough separation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Recoil-safe subtraction, matching and merging in e$^{+}$e$^{−}$ → hadrons

We present the first next-to-leading order matched and multi-jet merged predictions based on the Alaric parton shower. The components needed for infrared subtraction in the S-Mc@Nlo algorithm are computed analytically for the case of color singlet decays to hadronic final states and validated against existing approaches for up to e$^{−}$e$^{+}$ → 5 jets. Phenomenological results for e$^{−}$e$^{+}$ → hadrons at the Z pole are obtained with up to five jets at next-to-leading order precision, for the first time using an evolution algorithm with NLL-preserving kinematics mapping.

Höche, Stefan [Fermilab] (ORCID:0000000213706059)↗

DOE OSTI2023

Characterization of microstructure and residual stress following the friction stir welding of dissimilar aluminum alloys

Friction-stir-welding (FSW) has gained importance as an effective way to join dissimilar materials due to its solid-state nature. However, FSW produces substantial residual stresses in aluminum welding, often deteriorating the component's structural performance and reliability. In the current study, the d-spacing (inter-atomic distance) of several locations on a battery tray and stress-free reference samples are measured with neutron diffraction to calculate the residual stresses in a lap 6061 to A365 dissimilar friction-stir-weld. Furthermore, the present study connects the measured residual stress to microstructure properties through electron backscatter diffraction (EBSD) and optical microscopy analyses. The EBSD results indicate that the FSW operation affects the grains’ orientation, thereby producing location-specific directionally varying elasticity across the weldment. Further, this varied elasticity creates unique d-spacing profiles even in the stress-free material. Additionally, the resulting stressed and stress-free d-spacing profiles show dependencies on the FSW tool geometry, traverse direction, and rotational direction. Lastly, this study suggests that the final component residual stress can be influenced by the sequence of multi-pass welds contributing to a rise in temperature in the presence of a completed weld relaxing its residual stress.

36 MATERIALS SCIENCE↗

DOE OSTI2024

A techno-economic survey of energy storage media for long-duration energy storage applications

Energy storage technologies that can economically store and provide electricity over multi-day and seasonal timescales are likely to be a critical component of a sustainable and resilient energy system. In this analysis, we perform a broad survey of energy storage technologies to find storage media (SM) that are promising for these long-duration energy storage (LDES) applications. The energy capital cost of the SM is identified as a key figure of merit for LDES. We develop a data collection framework to collect material price and physical property data, which are used to calculate the energy capital cost floor for 376 SM. These costs are then compared with cost targets for the LDES applications. The results show a multitude of thermal and chemical SM are economically promising, including some synthetic fuels, sensible thermal, latent thermal, thermochemical, and batteries based on low-cost materials. In contrast, currently deployed energy storage systems such as lithium-ion batteries and pumped hydro storage do not appear to be promising systems for LDES applications.

25 ENERGY STORAGE↗

DOE OSTI2026

Design-driven optimization of low-cost reagent formulations for reproducible and high-yielding cell-free gene expression

Access to recombinant proteins is vital in basic science and biotechnology research. Cell-free gene expression systems provide one approach to address this need, but widespread utilization remains limited by the cost, complexity, and inconsistency of current platforms. To address these limitations, we carry out a multi-dimensional definitive screening design to reduce the number of reagent components and remove costly secondary energy substrates. From 1,231 different reagent formulations, we discover a simple and reproducible system based on 12 components. The optimized reagent formulation can produce 2.4 ± 0.3 g/L of protein product at the 15-µL scale (~$\$60$/gprotein) and 3.7 ± 0.2 g/L (~$\$39$/gprotein) at the 4-mL scale with oxygen supplementation. This provides an average 95% reduction in cost over previous cell-free reagent formulations. We further show that the optimized reagent formulation can produce nucleoside triphosphates from nitrogenous bases and ribose and that it is robust to failure across batches of cell lysates, users/locations, and in the synthesis of more than 20 different proteins. For example, we demonstrate the production of fifteen therapeutically relevant products, including full-length aglycosylated monoclonal antibodies. We anticipate that our optimized reagent formulation will democratize the use of cell-free systems for protein manufacturing and synthetic biology applications.

Biologics↗

DOE OSTI2018

Role of filler and its heterostructure on moisture sorption mechanisms in polyimide films

Moisture sorption and diffusion exacerbate hygrothermal aging and can significantly alter the chemical and mechanical properties of polymeric-based components over time. In this study, we employ a multipronged multi-scale approach to model and understand moisture diffusion and sorption processes in polyimide polymers. A reactive transport model with triple-mode sorption (i.e., Henry’s, Langmuir, and pooling), experiments, and first principles atomistic computations were combined to synergistically explore representative systems of Kapton H and Kapton HN polymers. We find that the CaHPO 4 processing aid used in Kapton HN increases the total moisture uptake (~0.5 wt%) relative to Kapton H. Henry’s mode is found to play a major role in moisture uptake for both materials, accounting for >90% contribution to total uptake.However, the pooling mode uptake in Kapton HN was ~5 times higher than in Kapton H. First principles thermodynamics calculations based on density functional theory predict that water molecules chemisorb (with binding energy ~17–25 kcal/mol) on CaHPO 4 crystal surfaces. We identify significant anisotropy in surface binding affinity, suggesting a possible route to tune and mitigate moisture uptake in Kapton-based systems through controlled crystal growth favoring exposure of CaHPO 4 (101) surfaces during manufacturing.

36 MATERIALS SCIENCE↗