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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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Interpretation of multiple solutions in fully iterative GF2 and GW schemes using local analysis of two-particle density matrices

Due to the presence of non-linear equations, iterative Green’s function methods can result in multiple different solutions even for simple molecular systems. In contrast to the wave-function methods, a detailed and careful analysis of such molecular solutions was not performed before. In this work, we use two-particle density matrices to investigate local spin and charge correlators that quantify the charge resonance and covalent characters of these solutions. When applied within the unrestricted orbital set, spin correlators elucidate the broken symmetry of the solutions, containing necessary information for building effective magnetic Hamiltonians. Based on GW and GF2 calculations of simple molecules and transition metal complexes, we construct Heisenberg Hamiltonians, four-spin-four-center corrections, and biquadratic spin–spin interactions. These Hamiltonian parameterizations are compared to previous wave-function calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

SOLPS-ITER validation with TCV L-mode discharges

This work presents a quantitative test of SOLPS-ITER simulations against tokamak a configuration variable (TCV) L-mode experiments. These simulations account for drifts, currents, kinetic neutrals, and carbon impurities providing the most complete edge transport simulations for TCV to date. The comparison is performed on nominally identical discharges carried out to assess the effectiveness of TCV’s divertor baffles in the framework of the European Plasma Exhaust program and employs numerous edge diagnostics providing a detailed code-experiment benchmark for TCV. The simulations show a qualitative consistency, but the quantitative differences remain, which are assessed herein. It is found that, for a given separatrix density, the simulations most notably yield a colder, and denser, divertor state with a higher divertor neutral pressure than measured.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Inexact iterative numerical linear algebra for neural network-based spectral estimation and rare-event prediction

Understanding dynamics in complex systems is challenging because there are many degrees of freedom, and those that are most important for describing events of interest are often not obvious. The leading eigenfunctions of the transition operator are useful for visualization, and they can provide an efficient basis for computing statistics, such as the likelihood and average time of events (predictions). Here, we develop inexact iterative linear algebra methods for computing these eigenfunctions (spectral estimation) and making predictions from a dataset of short trajectories sampled at finite intervals. We demonstrate the methods on a low-dimensional model that facilitates visualization and a high-dimensional model of a biomolecular system. Implications for the prediction problem in reinforcement learning are discussed.

Chemistry↗
DOE OSTI2024

Numerical implications of including drifts in SOLPS-ITER simulations of EAST

The inclusion of drifts in plasma edge codes like SOLPS-ITER is required to match simulation data with experimental profiles. However, this remains numerically challenging. In this paper, the effect of some numerical factors on the final plasma solution is investigated. This study is performed on three EAST simulations in the upper single null configuration: an attached purely deuterium case, an attached case with limited Ne-seeding, and a detached Ne-seeded case. The effects of the anomalous conductivity and anomalous thermo-electric coefficient on the plasma potential are investigated. Next, the effect of the employed grids is shown. In order to investigate these effects, accurate drift simulations are needed. Therefore, the employed time step and numerical parameters are discussed for the three studied simulations. For all presented simulations, it is verified that the restriction of the grid to the first flux surface tangent to the main chamber wall is sufficient within the context of non-extended simulations. This means that the main power dissipation takes place inside the simulated domain, and only a small fraction of the power is leaving the B2.5 grid through the grid boundary closest to the first wall. Finally, the effect of drifts on the asymmetry between the inner and outer target for EAST simulations is demonstrated.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Simultaneous reproduction of experimental profiles, fluxes, transport coefficients, and turbulence characteristics via nonlinear gyrokinetic profile predictions in a DIII-D ITER similar shape plasma

Experimental conditions obtained on the DIII-D tokamak in the ITER Similar Shape (ISS) have been compared extensively with nonlinear gyrokinetic simulation using the CGYRO code [Candy et al., J. Comput. Phys. 324, 73–93 (2016)] with comparisons spanning ion and electron heat fluxes, electron and impurity particle transport, and turbulent fluctuation levels and characteristics. Bayesian optimization techniques [Rodriguez-Fernandez et al., Nucl. Fusion 62(7), 076036 (2022)], combined with nonlinear gyrokinetics, have been used to obtain simultaneously Qi, Qe, and Γe flux-matched profiles that are found to be in good agreement with experimental profile measurements. Synthetic diagnostics were used to compare measured beam emission spectroscopy and correlation electron cyclotron emission turbulent fluctuations with nonlinear simulation. Although some disagreements exist, nonlinear simulations are found to be in generally good agreement with measured fluctuation levels, spectral shapes, and measured radial trends in low-k δne/ne and δTe/Te. Low (Li and C) and mid-Z (Ca) impurity transport was also compared with these flux-matched simulations. Fully stripped, low-Z impurities are well reproduced by the gyrokinetic modeling while clear disagreement exists in comparisons with mid-Z impurities. Nonlinear gyrokinetic investigation into the Z dependence of impurity transport in the ISS conditions is also performed, demonstrating clear trends of impurity diffusion with impurity Z (both D∝Z and D∝1/Z) that vary with the radial location studied. These trends are shown to result from the local dominance of ion temperature gradient or ∇n driven trapped electron mode turbulence and may contribute to the disagreement between simulation and experiment in mid-Z impurity transport. The results of this work represent one of the most complete validation studies of the gyrokinetic model performed to date and provide an example of new capabilities for predicting performance in future fusion devices.

Physics↗
DOE OSTI2018

Iterative random forests to discover predictive and stable high-order interactions

Significance We developed a predictive, stable, and interpretable tool: the iterative random forest algorithm (iRF). iRF discovers high-order interactions among biomolecules with the same order of computational cost as random forests. We demonstrate the efficacy of iRF by finding known and promising interactions among biomolecules, of up to fifth and sixth order, in two data examples in transcriptional regulation and alternative splicing.

Science & Technology - Other Topics↗
DOE OSTI2018

Iterative optimization yields Mcl-1–targeting stapled peptides with selective cytotoxicity to Mcl-1–dependent cancer cells

Bcl-2 family proteins regulate apoptosis, and aberrant interactions of overexpressed antiapoptotic family members such as Mcl-1 promote cell transformation, cancer survival, and resistance to chemotherapy. Discovering potent and selective Mcl-1 inhibitors that can relieve apoptotic blockades is thus a high priority for cancer research. An attractive strategy for disabling Mcl-1 involves using designer peptides to competitively engage its binding groove, mimicking the structural mechanism of action of native sensitizer BH3-only proteins. We transformed Mcl-1–binding peptides into α-helical, cell-penetrating constructs that are selectively cytotoxic to Mcl-1–dependent cancer cells. Critical to the design of effective inhibitors was our introduction of an all-hydrocarbon cross-link or “staple” that stabilizes α-helical structure, increases target binding affinity, and independently confers binding specificity for Mcl-1 over related Bcl-2 family paralogs. Two crystal structures of complexes at 1.4 Å and 1.9 Å resolution demonstrate how the hydrophobic staple induces an unanticipated structural rearrangement in Mcl-1 upon binding. Systematic sampling of staple location and iterative optimization of peptide sequence in accordance with established design principles provided peptides that target intracellular Mcl-1. Here, this work provides proof of concept for the development of potent, selective, and cell-permeable stapled peptides for therapeutic targeting of Mcl-1 in cancer, applying a design and validation workflow applicable to a host of challenging biomedical targets.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2

The nonstructural protein 3 (NSP3) of the severe acute respiratory syndrome-coronavirus-2 (SARS-CoV-2) contains a conserved macrodomain enzyme (Mac1) that is critical for pathogenesis and lethality. While small-molecule inhibitors of Mac1 have great therapeutic potential, at the outset of the COVID-19 pandemic, there were no well-validated inhibitors for this protein nor, indeed, the macrodomain enzyme family, making this target a pharmacological orphan. Here, we report the structure-based discovery and development of several different chemical scaffolds exhibiting low- to sub-micromolar affinity for Mac1 through iterations of computer-aided design, structural characterization by ultra-high-resolution protein crystallography, and binding evaluation. Potent scaffolds were designed with in silico fragment linkage and by ultra-large library docking of over 450 million molecules. Both techniques leverage the computational exploration of tangible chemical space and are applicable to other pharmacological orphans. Overall, 160 ligands in 119 different scaffolds were discovered, and 153 Mac1-ligand complex crystal structures were determined, typically to 1 Å resolution or better. Our analyses discovered selective and cell-permeable molecules, unexpected ligand-mediated conformational changes within the active site, and key inhibitor motifs that will template future drug development against Mac1.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Annular Flow Simulation Supported by Iterative In-Memory Mesh Adaptation

Various flow regimes exist in a boiling water reactor (BWR) as the steam quality increases in the uprising coolant flow, from bubbly flow, slug/churn flow, to annular flow. The annular flow is characterized by the presence of a fast-moving gas core and the surrounding liquid film flowing on the conduit wall. Additionally, entrained droplets can be observed in the gas core with ingested bubbles in the liquid film. The dynamics occurring on the wavy interface between the liquid film and gas core plays a crucial role in affecting the heat transfer rate and pressure drop within the BWR core. However, a fundamental understanding of annular flow is still lacking, partly due to the difficulty in obtaining detailed local data in annular flow experiments. In the current study, a novel simulation framework is developed for the annular flow by coupling a computational fluid dynamics flow solver with state-of-the-art meshing software. The gas-liquid interface is tracked with the level set method. Based on the computed flow solutions, the computational mesh is dynamically adapted in memory to meet the local mesh resolution requirement. This iterative simulation-adaptation framework can ensure the fine mesh resolution across the interface, which not only helps mitigate the mass conservation degradation known to level set methods but also improves the representation of dramatic interface topological changes such as wave breaking and droplet entrainment. The present investigation will shed light onto the complex interfacial processes involved in annular flow and generate much needed simulation data for annular flow modeling.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Tritium Challenges and Plans for ITER Pellet Fueling and Disruption Mitigation Systems

ITER will use a Pellet Injection System (PIS) for supplying deuterium-tritium (D-T) fuel to the fusion plasma and a Shattered Pellet Injection (SPI) system for rapidly injecting impurities (argon or neon mixed with deuterium) as solidified pellets into the plasma for the purpose of mitigating the harmful effects of plasma disruptions as part of a Disruption Mitigation System (DMS). Both systems are being designed to handle significant amounts of tritium in the process streams and are exposed to similar environmental conditions during operation, including exposure to gamma and neutron radiation and significant magnetic fields. Multiple barriers to prevent the potential release of the tritium inventory into the environment are included in the designs. The unique environmental conditions present some challenges and are currently being addressed during the design phase.

Lyttle, Mark↗
DOE OSTI2019

Design and Analysis of the US ITER Central Solenoid Module Lifting Fixture

The central solenoid (CS) consists of six large high field superconducting magnets (also known as modules) approximately 4 m in diameter and 2 m tall that weigh approximately 120 tonnes each. These large and complex modules create challenges during assembly of the CS that require the development of custom assembly tooling such as the CS lifting fixture. The CS module lifting fixture is designed to lift and stack the six CS modules in the assembly building on the ITER site. Because of its unique design, fabrication, and assembly features, no lifting attachments could be incorporated within or under the CS modules. This limitation motivated the development of a friction-based lift fixture. The design and evaluation of the CS module lifting fixture considered both worker safety and investment protection, and the assessments were performed to international codes and standards. The CS module lifting fixture consists of two principal subassemblies: spider assembly and ring weldment. These subassemblies allow the frictional force to be augmented by the mechanical advantage of shallow-angle wedges. Large radial preloads created by both screw jack assemblies and the weight of a CS module develop frictional forces capable of performing a lift with a safety factor of at least 2. The design effort resulted in the use of low friction linear bearings on angle surfaces to ensure constant pressure, integrated jacks for pretensioning the fixture prior to lifting, and load pin strain gauges for monitoring the normal force. Testing of various materials and surface treatments led to the selection of laminated aluminum and rubber pads as the friction interface on the CS lifting fixture side and a grit-blasted Nitronic 50 stainless steel band on the CS module side. A redundant lifting method using the module slings between the spider and module is also utilized after the initial friction lift. The CS lifting fixture provides a safe and reliable solution for lifting and stacking the CS module during assembly.

Morris, Eric↗
DOE OSTI2021

Structural Analysis of the US ITER ECH Transmission Line System

The electron cyclotron heating (ECH) and current drive system is one of the main plasma heating systems for ITER. It uses high-power microwave beams with the power deposition location steerable across the plasma cross section. Microwave power is conveyed via transmission lines (TLs) that run from the gyrotrons in the radio frequency building through the assembly hall and tokamak building to the ECH launchers within the tokamak vacuum vessel. The ECH system includes a vast array of interconnected TL waveguides, in-line components, and support structures.Finite element (FE) modeling provides an essential means of simulating the system, applying loads and determining deflections, rotations, forces, moments, and stresses in order to evaluate various structural and microwave transmission performance metrics. A representative FE model of the overall ECH TL system is developed in ANSYS®. This top-level model defines the centerline of the waveguide system. Waveguide segments are represented by line elements (beams and pipes) with equivalent section properties, and support structures are represented by boundary conditions. A systematic approach is used to model each ECH component with lumped masses and structurally equivalent stiffness matrices or ANSYS superelements.The top-level TL FE model is used to evaluate the various loads (thermal, vacuum, seismic, etc.) and operating scenarios. The top-level model directly calculates stresses in the straight aluminum waveguide segments. The model provides the forces and moments acting on the in-line components for detailed submodel assessments. Displacement results from the top-level analysis feed into a separate microwave performance model to help determine operational efficiency. All TL performance and thermal-structural requirements are met, as specified by the applicable codes and standards, and successfully documented in numerous technical reports and demonstrated at the final design review.

Shanmugasundaram, Aravind↗
DOE OSTI2021

Iterative self-organizing SCEne-LEvel sampling (ISOSCELES) for large-scale building extraction

Convolutional neural networks (CNN) provide state-of-the-art performance in many computer vision tasks, including those related to remote-sensing image analysis. Successfully training a CNN to generalize well to unseen data, however, requires training on samples that represent the full distribution of variation of both the target classes and their surrounding contexts. With remote sensing data, acquiring a sufficiently representative training set is a challenge due to both the inherent multi-modal variability of satellite or aerial imagery and the general high cost of labeling data. To address this challenge, we have developed ISOSCELES, an Iterative Self-Organizing SCEne LEvel Sampling method for hierarchical sampling of large image sets. Using affinity propagation, ISOSCELES automates the selection of highly representative training images. Compared to random sampling or using available reference data, the distribution of the training is principally data driven, reducing the chance of oversampling uninformative areas or undersampling informative ones. In comparison to manual sample selection by an analyst, ISOSCELES exploits descriptive features, spectral and/or textural, and eliminates human bias in sample selection. Using a hierarchical sampling approach, ISOSCELES can obtain a training set that reflects both between-scene variability, such as in viewing angle and time of day, and within-scene variability at the level of individual training samples. We verify the method by demonstrating its superiority to stratified random sampling in the challenging task of adapting a pre-trained model to a new image and spatial domain for country-scale building extraction. Using a pair of hand-labeled training sets comprising 1,987 sample image chips, a total of 496,000,000 individually labeled pixels, we show, across three distinct model architectures, an increase in accuracy, as measured by F1-score, of 2.2–4.2%.

42 ENGINEERING↗
DOE OSTI2020

Interpretation of Lyman opacity measurements in JET with the ITER-like wall using a particle balance approach

Recent measurements of the Ly β /D α ratio in the JET ITER-like wall (ILW) divertor show comparatively more pronounced Ly β reabsorption relative to previous results in JET with the carbon wall (JET-C). At the outer horizontal target ion current rollover point a Ly β reabsorption rate of 60% is measured, increasing to 80% in more pronounced detachment, implying a Ly α reabsorption rate of 90%–98%. The radially resolved Ly β /D α measurements are used to constrain Lyman opacity corrections to atomic rate coefficients using the population escape factor technique in order to capture the local changes to the excited state population structure in the high Lyman opacity regions at and outboard of the outer strike point. To check the self-consistency of the Lyman opacity measurements, a detailed spectroscopic interpretation of the outer divertor particle balance is presented, in which the impact of opacity corrections to the Ly α inverse photon efficiency coefficients is assessed. A five-fold deficit in the estimated D + source rate obtained with optically thin plasma assumptions is reconciled once the opacity corrections are factored into the Ly α photon rate to ionization rate conversion. The experiment results are reproduced in EDGE2D-EIRENE density scan simulations in which an imposed ad hoc Lyman reabsorption rate is recovered spectroscopically using synthetic measurements, and a similar shortfall in the D + source rate estimates is reconciled using Lyman opacity corrected atomic data. The model limitations prevent a more detailed self-consistent analysis of the Lyman opacity impact on divertor parameters and detachment evolution, and hence motivate renewed efforts to re-establish routine exploitation of the photon transport modelling capabilities in the EIRENE code package. Lyman opacity corrections to atomic data coefficients are necessary for spectroscopic interpretation of the JET-ILW divertor plasma, with significant influence on the divertor plasma also a likely consequence of the presence of strong Ly α reabsorption. Finally, a scan of auxiliary heating powers spanning L-mode and H-mode conditions reveals a strong correlation of the measured Ly β opacity with the outer target temperature, suggesting new possibilities for using Lyman opacity measurements in establishing detachment scalings.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Understanding JET-C quiescent phases with edge harmonic magnetohydrodynamic activity and comparison with behaviour under ITER-like wall conditioning

An analysis of edge localised mode-free (quiescent) H-mode discharges exhibiting edge harmonic magnetoydrodynamic activity in the JET-carbon wall machine is presented. It is observed that the otherwise quiescent pulses with multiple-n harmonic oscillations are sustained until a threshold in pedestal electron density and collisionality is crossed. The macroscopic pedestal parameters associated with the quiescent phase are compared with those of a database of JET-ELMy discharges with both carbon and ITER-like wall (ILW). This comparison provides the identification of the existence regions in the relevant pedestal and global plasma parameters for edge harmonic oscillations (EHOs) in JET plasmas. Although the ELMy database scans pedestal collisionality and β values typical of ET-carbon quiescent operation, shaping and current are not simultaneously compatible with EHO existence. Nevertheless, ILW operation with JET-carbon quiescent-like parameters could in principle be achieved, and improved pedestal performance could be observed in more recent JET-ILW pulses.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

The role of isotope mass and transport for H-mode access in tritium containing plasmas at JET with ITER-like wall

The required heating power, $P_{\mathrm{LH}}$, to access the high confinement regime (H-mode) in tritium containing plasmas is investigated in JET with ITER-like wall at a toroidal magnetic field of $B_t = 1.8$ T and a plasma current of $I_p = 1.7$ MA. $P_{\mathrm{LH}}$, also referred to as the L-H power threshold, is determined in plasmas of pure tritium as well as mixtures of hydrogen with tritium (H-T) and mixtures of deuterium with tritium (D-T), and is compared to the L-H power threshold in plasmas of pure hydrogen and pure deuterium. It is found that, for otherwise constant parameters, $P_{\mathrm{LH}}$ is not the same in plasmas with the same effective isotope mass, $A_{\mathrm{eff}}$, when they differ in their isotope composition. Thus, $A_{\mathrm{eff}}$ is not sufficient to describe the isotope effect of $P_{\mathrm{LH}}$ in a consistent manner for all considered isotopes and isotope mixtures. The electron temperature profiles measured at the L-H transition in the outer half of the radius are very similar for all isotopes and isotope mixtures, despite the fact that the L-H power threshold varies by a factor of about six. This finding, together with the observation of an offset linear relation between the L-H power threshold, $P_{\mathrm{LH}}$, and an effective heat diffusivity, $\chi_{\mathrm{eff}}$, indicates that the composition-dependent heat transport in the low confinement mode (L-mode) determines, how much power is needed to reach the necessary electron temperatures at the edge, and hence $P_{\mathrm{LH}}$.

tritium plasmas↗
DOE OSTI2024

Comparative study of boron and neon injections on divertor heat fluxes using SOLPS-ITER simulations

Here, based on the EAST equilibrium, the effects of boron (B) and neon (Ne) injected at different locations on the target heat load, and the distributions of B and Ne particles were investigated by transport code SOLPS-ITER. It was found that the B injection was more sensitive to the injection location for heat flux control than impurity Ne. The high electron and ion densities near the inner target in the discharge with impurity B injected from over X-point (R 1 ) led to plasma detachment only at the inner target, and the localized B ions in the cases with injection from outer target location (R 2 ) and upstream location (R 3 ) led to far-SOL detachment at the outer target, but not at the inner target. In contrast, for Ne, the spatial distributions of Ne ions and electrons were found to be similar in all the cases at the three injection locations, and the detached plasma was achieved at the inner target and the electron temperature was reduced at the outer target. For locations R 2 and R 3 , impurity B showed a more pronounced effect on the heat flux at the far-SOL of the outer target. Further analysis indicated that Ne atoms came mainly from the recycling sources, whereas B atoms came mainly from injection, and that their distinct atomic distributions resulted from the difference in the ionization threshold and ionization mean free path. In addition, the radiation proportion of B in the divertor region was larger than that of Ne when the total radiation power was similar, which suggests that B has less influence on the core region.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Investigation of the n =1 resistive wall modes in the ITER high-mode confinement

The n = 1 resistive wall mode (RWM) stability of ITER high-mode confinement is investigated with bootstrap current included for equilibrium, together with the rotation and diamagnetic drift effects for stability. Here, n is the toroidal mode number. We use the CORSICA code for computing the free boundary equilibrium and AEGIS code for stability. We find that the inclusion of bootstrap current for equilibrium is critical. It can reduce the local magnetic shear in the pedestal, so that the infernal mode branches can develop. Consequently, the n = 1 modes become unstable without a stabilizing wall at a considerably lower beta limit, driven by the steep pressure gradient in the pedestal. Typical values of the wall position stabilize the ideal mode, but give rise to the 'pedestal' resistive wall modes. We find that the rotation can contribute a stabilizing effect on RWMs and the diamagnetic drift effects can further improve the stability in the co-current rotation case. But, generally speaking, the rotation stabilization effects are not as effective as the case without including the bootstrap current effects on equilibrium. We also find that the diamagnetic drift effects are actually destabilizing when there is a counter-current rotation.

Zheng, L. J.↗