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Results for “structural model decomposition”

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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

A modular and extensible CHARMM-compatible model for all-atom simulation of polypeptoids

Peptoids (N-substituted glycines) are a class of sequence-defined synthetic peptidomimetic polymers with applications including drug delivery, catalysis, and biomimicry. Classical molecular simulations have been used to predict and understand the conformational dynamics of single chains and their self-assembly into morphologies including sheets, tubes, spheres, and fibrils. The CGenFF-NTOID model based on the CHARMM General Force Field has demonstrated success in accurate all-atom molecular modeling of peptoid structure and thermodynamics. Extension of this force field to new peptoid side chains has historically required reparameterization of side chain bonded interactions against ab initio data. This fitting protocol improves the accuracy of the force field but is also burdensome and precludes modular extensibility of the model to arbitrary peptoid sequences. In this work, we develop and demonstrate a Modular Side Chain CGenFF-NTOID (MoSiC-CGenFF-NTOID) as an extension of CGenFF-NTOID employing a modular decomposition of the peptoid backbone and side chain parameterizations, wherein arbitrary side chains within the large family of substituted methyl groups (i.e., –CH 3 , –CH 2 R, –CHRR', and –CRR'R") are directly ported from CGenFF. We validate this approach against ab initio calculations and experimental data to develop a MoSiC-CGenFF-NTOID model for all 20 natural amino acid side chains along with 13 commonly used synthetic side chains and present an extensible paradigm to efficiently determine whether a novel side chain can be directly incorporated into the model or whether refitting of the CGenFF parameters is warranted. We make the model freely available to the community along with a tool to perform automated initial structure generation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Decomposition of methane diluted with inert gas in an RF discharge cell

Decomposition of methane using non-thermal plasmas is an attractive route for producing hydrogen-rich gases and valuable carbon nanomaterials. Understanding how plasma discharge modes influence methane decomposition in optimizing plasma-assisted chemical conversion remains unexplored. This study explores the coupling between the discharge structure and product selectivity in RF capacitively coupled discharges operating in methane/inert gas mixtures in the pressure range of 2–3 torr. Under our experimental conditions the discharge exhibits mode transitions from uniform to striated in Ar and Kr and from diffuse to contracted in Ar and Kr with <5% CH 4 . The discharges in He and Ne remained uniform under our operating conditions, and their mixtures with CH 4 remained diffuse. A 0-d model for Ar/CH 4 discharge established a threshold for contraction while also asserting the importance of Ar$^{*}_{\textrm{m}}$ in the dissociation and ionization processes. The highest degree of methane decomposition, >99.7% with the main products of acetylene and graphitized solid carbon was achieved in the contracted discharge mode for both Kr or Ar with ⩽5% CH 4 . We demonstrate that contraction can play a crucial role in the effective decomposition of methane with value-added products and that both the electronic and thermal properties of plasma gas are responsible for this effect.

RF plasma↗
DOE OSTI2026

Interpretable and flexible non-intrusive reduced-order models using reproducing kernel Hilbert spaces

This paper develops an interpretable, non-intrusive reduced-order modeling technique using regularized kernel interpolation. Existing non-intrusive approaches approximate the dynamics of a reduced-order model (ROM) by solving a data-driven least-squares regression problem for low-dimensional matrix operators. Our approach instead leverages regularized kernel interpolation, which yields an optimal approximation of the ROM dynamics from a user-defined reproducing kernel Hilbert space. We show that our kernel-based approach can produce interpretable ROMs whose structure mirrors full-order model structure by embedding judiciously chosen feature maps into the kernel. The approach is flexible and allows a combination of informed structure through feature maps and closure terms via more general nonlinear terms in the kernel. We also derive a computable a posteriori error bound that combines standard error estimates for intrusive projection-based ROMs and kernel interpolants. In conclusion, the approach is demonstrated in several numerical experiments that include comparisons to operator inference using both proper orthogonal decomposition and quadratic manifold dimension reduction.

Data-driven model reduction↗
DOE OSTI2024

GLAD-M35: a joint P and S global tomographic model with uncertainty quantification

We present our third and final generation joint P and S global adjoint tomography (GLAD) model, GLAD-M35, and quantify its uncertainty based on a low-rank approximation of the inverse Hessian. Starting from our second-generation model, GLAD-M25, we added 680 new earthquakes to the database for a total of 2160 events. New P-wave categories are included to compensate for the imbalance between P- and S-wave measurements, and we enhanced the window selection algorithm to include more major-arc phases, providing better constraints on the structure of the deep mantle and more than doubling the number of measurement windows to 40 million. Two stages of a Broyden–Fletcher–Goldfarb–Shanno (BFGS) quasi-Newton inversion were performed, each comprising five iterations. With this BFGS update history, we determine the model’s standard deviation and resolution length through randomized singular value decomposition.

58 GEOSCIENCES↗
DOE OSTI2025

PROACTIVE Focus Area 4: Structured Decision Metrics Analysis (Final Report)

A structured decision metrics analysis was developed as one of the tasks under PROACTIVE’s Focus Area 4 (FA4) and used structured decision metrics for processes, items, and facilities (PIF) to determine the efficacy of an M&V system in meeting treaty goals and technical objectives. The method starts with the functional decomposition of a “treaty” with the M&V system overlaid on it. A Functional Decomposition Rubric (FDR) for each PIF is used to determine a score ranging from 0 (weak) to 4 (strong) for assurance, security, and burden. The individual scores are combined to provide an overall Verification System Score (VSS) which assesses the overall verification system’s suitability given goals; scores for each step of the process are also given. The outcome of the evaluation is to identify needs or modifications to the enterprise model, verification system, or proposed testbed capabilities. VeriScore was used to evaluate FA4’s Spiral 0 exercise; those results are included in this report. The VeriScore and FDR framework can also be used in a non-treaty environment, as any goal/objective/method structure will work, thus expanding its applicability beyond traditional arms control structures.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2025

Mapping Thermal Conductivity at the Atomic Scale: A Step toward the Thermal Design of Materials

We describe a spatial decomposition of the thermal conductivity, termed site-projected thermal conductivity, which quantifies the thermal conduction activity at each atomic site—a critical parameter for the thermal design of materials. The method is based on the Green–Kubo formula and the harmonic approximation and requires the force-constant and dynamical matrices, as well as a relaxed structural model. Throughout the study, it uses high quality models previously tested and compared to many experiments. It discusses the method and underlying approximations for amorphous silicon, carries the detailed analysis for amorphous silicon, and then examines an amorphous-crystal silicon interface and representative carbon materials. This study identifies the sites and local structures that reduce heat transport, and quantify these (estimate the spatial range) over which these “thermal defects” are effective. It identifies filamentary structures in the amorphous silicon network which impact heat transport and electronic structure (the Urbach edge) and electronic transport.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Dynamics-based halo model for large scale structure

Accurate modeling of the one-to-two halo transition has long been difficult to achieve. Here, we demonstrate that physically motivated halo definitions that respect the bimodal phase-space distribution of dark matter particles near halos resolves this difficulty. Specifically, the two phase-space components are overlapping and correspond to (1) particles orbiting the halo and (2) particles infalling into the halo for the first time. Motivated by this decomposition, García et al. [Mon. Not. R. Astron. Soc. 521, 2464 (2023)] advocated for defining halos as the collection of particles orbiting their self-generated potential. This definition identifies the traditional one-halo term of the halo-mass correlation function with the distribution of orbiting particles around a halo, while the two-halo term governs the distribution of infalling particles. We use dark matter simulations to demonstrate that the distribution of orbiting particles is finite and can be characterized by a single physical scale 𝑟 h , which we refer to as the halo radius. The two-halo term is described using a simple yet accurate empirical model based on the Zel’dovich correlation function. We further demonstrate that the halo radius imprints itself on the distribution of infalling particles at small scales. Our final model for the halo-mass correlation function is accurate at the ≈ 2% level for 𝑟∈ [0.1, 50] ℎ −1 Mpc. The Fourier transform of our best-fit model describes the halo-mass power spectrum with comparable accuracy for 𝑘 ∈ [0.06, 6.0] ℎ Mpc −1 .

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Modal dynamics of wind turbine wake meandering from lidar observations

Horizontal scans from nacelle-mounted lidars provide time series measurements of wind turbine wakes across diverse atmospheric conditions, enabling analysis of coherent turbulent structures that influence wake meandering through proper orthogonal decomposition (POD). While low-order modes capture the most energetic turbulent structures, our analysis reveals that they do not necessarily dominate wake meandering dynamics. We evaluate more than 16,000 combinatorial reconstructions of the flow field for each inflow case, demonstrating that mode relevance depends on mode symmetry, turbulent kinetic energy content, and inflow characteristics. Cases with low turbulence intensity and large integral timescales show stronger correlations between POD modes and wake meandering, whereas higher turbulence conditions (turbulence intensity > 7%) are less effectively described by reduced-order models. However, the qualitative similarity of POD modes across varied atmospheric conditions suggests the potential existence of a semi-universal basis for representing wind turbine wakes, with implications for improving engineering wake models.

17 WIND ENERGY↗
DOE OSTI2024

Understanding and modeling current and future coastal wetland methane dynamics (Final Report)

The coastal terrestrial-aquatic interface (TAI) is a highly dynamic component of the Earth system that plays a critical role in biogeochemical cycling. Due to its dynamic nature, the processes that regulate decomposition and methane (CH 4 ) emissions are of greater significance at the TAI than in upland systems. Despite this, we have limited mechanistic understanding of how climate stressors interact to regulate the electron acceptors and donors that determine decomposition pathways within TAIs, including the generation of hot spots and hot moments. Accurately modeling these processes is critical for incorporating the coastal TAI into Earth systems models, such as DOE’s E3SM. With previous DOE support, we adapted an aerobic terrestrial representation of decomposition using PFLOTRAN, a reactive flow and transport model, and added anerobic decomposition pathways, salinity, and oxygen (O 2 ) that fluctuates independently of water table level. However, because this model (PFLOTRAN TAI ) is based on decomposition rates and organic matter carbon to nitrogen ratios from terrestrial systems, its performance in TAI systems is currently limited by the lack of empirical data to properly parameterize variables. In addition, while PFLOTRAN TAI can simulate movement of O 2 into sediments, it is not currently capable of tracking the movement of CH 4 gas through plant tissues due to both current model structure and lack of available data. Our overall objective of the project was the increase our mechanistic understanding of CH 4 dynamics in response to environmental change, such that we can improve the representation of these dynamics in PFLOTRAN. We installed automated flux chambers in a new field-scale active soil warming experiment and set up marsh organs (mesocosms) to test effects of warming, flooding, and salinity. This resulted in a new dataset consisting of chamber-level CH 4 flux measurements across multiple sites, ecological conditions, and timeframes, as well as corresponding measurements on porewater chemistry, soil carbon quality, plant biomass, and redox reaction rates. Using these data, we improved PFLOTRAN TAI to more accurately model CH 4 dynamics and successfully tested our hypotheses. This grant contributed to the professional development of 3 postdocs, 4 undergraduate interns, 4 teacher interns, 17 technicians, and 15 participatory scientists. The automated chamber technology designed for this grant has also been shared with multiple new projects.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

AquaMEND: Reconciling multiple impacts of salinization on soil carbon biogeochemistry

Soil salinization, exacerbated by climate change, poses a global threat to coastal ecosystem function and soil quality. Salinity influences carbon cycling through direct effects on microbial activity and indirect alterations to soil physicochemical properties including cation exchange, pH, and soil organic carbon availability. Current models inadequately represent these complexities, relying on linear reduction functions that overlook specific physicochemical changes induced by salinity. To address this gap, we propose an integrated model framework, AquaMEND, that combines microbial-explicit carbon decomposition and geochemical models. This model allows cation exchange and surface complexation processes to capture solute chemistry and nutrient availability in soils upon saltwater intrusion. Using response functions that capture salinity impacts on both salt-sensitive and salt-resistant microbial processes, AquaMEND simulates how the abiotic and biotic mechanisms work individually and collectively to regulate organic and inorganic pools and fluxes. Here, the parallel structure of aqueous and non-aqueous phases, together with microbial functions, result in a versatile model for solving dynamic coupling of organics, minerals and microbes under various environmental settings.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Machine-Learning-Guided Insights into Solid-Electrolyte Interphase Conductivity: Are Amorphous Lithium Fluorophosphates the Key?

Despite decades of study, the identity of the dominant Li + -conducting phase within the inorganic SEI of Li-ion batteries remains unresolved. While the mosaic model describes LiF/Li 2 O/Li 2 CO 3 nanocrystallites within a disordered matrix, these crystalline phases inherently offer limited ionic conductivity. Growing evidence suggests that interfaces, grain boundaries, and amorphous phases may instead host the primary fast-ion pathways. Using diffusion-based generative structure prediction and machine-learning interatomic potentials (MLIPs), we investigate lithium difluorophosphate (LiPO 2 F 2 ), a key mixed-anion decomposition product of phosphorus- and fluorine-containing electrolytes. We identify a stable crystalline polymorph and demonstrate that the amorphous counterpart is conductive, with projected room-temperature σ ≈ 0.18 mS cm –1 and E a ≈ 0.40 eV. Here, this enhancement stems from structural disorder flattening the Li site-energy landscape and a low formation energy for Li-interstitial defects, which supplies additional mobile carriers. We propose amorphous mixed-anion Li-P-O-F phases as a promising conducting medium in the SEI, offering a specific target for engineering improved battery interfaces.

Zhong, Peichen [University of California, Berkeley↗
DOE OSTI2026

Substitution-Mediated Calcination of Nickel-Based Cathodes: Decoupling Lithiation and Crystallization

Nickel-based layered cathodes such as LiNiO 2 offer high energy density for lithium-ion batteries, yet improvements in cycling performance and safety are required for practical use–often achieved through manganese and cobalt substitution as in LiNi 0.80 Mn 0.10 Co 0.10 O 2 (NMC811). However, how such substitution impacts calcination, the key process that governs lithiation, structural ordering, crystallization, and ultimately the resulting material properties, remains unclear. Here, in this study, we investigate substitution-mediated calcination dynamics in NMC811 compared to LiNiO 2 using multiscale-correlated in situ spectroscopy and atomistic-to-mesoscale modeling. While both systems progress through the same sequence of intermediates toward the thermodynamically favored layered phase, NMC811 exhibits an earlier onset of layering, concurrent with hydroxide decomposition followed by sluggish crystallization. Modeling reveals that Mn and Co lower the energy barrier for lithium incorporation and ordering but increase the penalty for interlayer gliding, thereby slowing crystal growth at elevated temperatures. This substitution-mediated decoupling of lithiation and crystallization explains the fine-grained microstructure observed in NMC811 versus coarsened particles in LiNiO 2 and establishes a mechanistic framework for predictive microstructure engineering of Ni-based cathodes.

Calcination↗
DOE OSTI2025

QM Investigation of Rare Earth Ion Interactions with First Hydration Shell Waters and Protein-Based Coordination Models

Here, conventional methods for extracting rare earth metals (REMs) from mined mineral ores are inefficient, expensive, and environmentally damaging. Recent discovery of lanmodulin (LanM), a protein that coordinates REMs with high-affinity and selectivity over competing ions, provides inspiration for new REM refinement methods. Here, we used quantum mechanical (QM) methods to investigate trivalent lanthanide cation (Ln 3+ ) interactions with coordination systems representing bulk solvent water and protein binding sites. Energy decomposition analysis (EDA) showed differences in the energetic components of Ln 3+ interaction with representatives of solvent (water, H 2 O) and protein binding sites (acetate, CH 3 COO – ), highlighting the importance of accurate description of electrostatics and polarization in computational modeling of REM interactions with biological and bioinspired molecules. Relative binding free energies were obtained for Ln 3+ with coordination complexes originating from binding sites in PDB structures of a lanthanum binding peptide (PDB entry 7CCO) and LanM, with explicit consideration of the first hydration shell waters, according to quasi-chemical theory (QCT). Beyond the first shell, the bulk solvent environment was represented with an implicit continuum model. Ln 3+ interactions with (H 2 O) 9 and both binding site models became more favorable, moving down the periodic series. This trend was more pronounced with the protein binding site models than with water, resulting in affinity increasing with periodic number, except for the last REM, Lu 3+ , which bound less favorably than the preceding element, Yb 3+ . Using the truncated 7CCO binding site model, the magnitude and trend of the experimental Ln 3+ relative binding free energies for the whole 7CCO peptide were reproduced. Conversely, the previously reported experimental data for LanM show a preference for the earlier lanthanides; this is likely due to longer-range interactions and cooperative effects, which are not represented by the reduced models. Using the truncated 7CCO binding site model, the magnitude and trend of the experimental Ln 3+ relative binding free energies for the whole 7CCO peptide were reproduced. In contrast to the previously reported experimental data for LanM, the peptide preferentially binds the earlier lanthanides. This difference likely arises due to longer-range interactions and cooperative effects not represented by the peptide. Further investigation of Ln 3+ interactions with whole proteins using polarizable molecular mechanics models with explicit solvent is warranted to understand the influence of longer-ranged interactions, cooperativity, and bulk solvent. Nevertheless, the present work provides new insights into Ln 3+ interactions with biomolecules and presents an effective computational platform for designing specific single-site REM binding peptides more efficiently.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Unusual dynamics of tetrahedral liquids caused by the competition between dynamic heterogeneity and structural heterogeneity

Tetrahedral liquids exhibit intriguing thermodynamic and transport properties because of the various ways tetrahedra can be packed and connected. Recently, an unusual temperature dependence of the stretching exponent β in a model tetrahedral liquid ZnCl 2 from T m + 85 K to T m + 35 K has been reported using neutron-spin echo spectroscopy. This discovery stands in sharp contrast to other glass-forming liquids. In this study, we conducted neural network force field driven molecular dynamic simulations of ZnCl 2 . We found a non-monotonic temperature dependence of β from liquid to supercooled liquid temperatures. Further structural decomposition and dynamic analysis suggest that this unusual dynamic behavior is a result of the competition between the decrease in the diversity of tetrahedra motifs (structural heterogeneity) and the increase in glassy dynamic heterogeneity. Furthermore, this result may contribute to new understandings of the structural relaxation of other network liquids.

36 MATERIALS SCIENCE↗
DOE OSTI2026

21 cm Power Spectrum Analysis of North Celestial Pole Observations with the Tianlai Dish Pathfinder Array

The Tianlai Dish Pathfinder Array (TDPA) is a radio interferometer designed to test techniques for 21 cm intensity mapping in the post-reionization Universe as a means of measuring large-scale cosmic structure. Using nine nights of observations targeting the North Celestial Pole field, totaling approximately 107 hr of integration time, we analyze data in the frequency range 700–800 MHz (corresponding to redshift z ∼ 0.9). We do the data format conversion, radio frequency interference flagging, calibration, imaging and point source subtraction, and foreground removal via Singular Value Decomposition. The spherically averaged power spectrum Δ 2 (k) is obtained. Furthermore, this work successfully establishes and validates a comprehensive data analysis framework for the TDPA. We identify key improvements including sky model refinement, increased integration time, and pipeline optimization that will enable future detection of the 21 cm signal through auto-correlation and cross-correlation with optical galaxy surveys.

cosmology: large-scale structure of universe↗
DOE OSTI2025

Thermal decomposition of neptunyl ammonium nitrate: mechanistic insights and structural characterization of the Np 2 O 5 intermediate phase

Neptunium (Np) possesses a rich and unique chemistry that often diverges from other actinide elements yet remains relatively underexplored compared with the other light actinides. A resurgence of interest in Np has been spurred by the application of 237 Np for plutonium-238 ( 238 Pu) production for use in radioisotope thermoelectric generators (RTGs), necessitating evaluation of Np chemical reactions and materials. The work presented here studied the thermal decomposition of neptunyl ammonium nitrate (NH 4 Np VI O 2 (NO 3 ) 3 ) for synthesis of neptunium dioxide (NpO 2 ), which is the target material used for production of 238 Pu. Additionally, structural characterization of the intermediate solid Np pentoxide (Np 2 O 5 ) was performed. Advanced solid-state characterization techniques, including simultaneous thermal analysis (STA), powder X-ray diffraction (pXRD), Raman spectroscopy, and density functional theory (DFT) modeling have been combined to study the reaction pathways. Analysis revealed that NH 4 Np VI O 2 (NO 3 ) 3 thermally decomposes to a proposed neptunyl nitrate intermediate, followed by Np 2 O 5 and finally NpO 2 , all within the temperature range of 150 °C–600 °C. Further characterization of the pentoxide intermediate provided the first Raman spectra of pure-phase Np 2 O 5 and associated DFT modeling confirmed Raman peak assignments for this phase. These findings provide mechanistic information to advance production of the critical radioisotope 238 Pu and advance the state of knowledge on Np materials chemistry using modern characterization techniques.

Lawson, Kathryn M. [Oak Ridge National Laboratory ↗
DOE OSTI2026

Interregional Transmission Operational Coordination (IRTOC)

This report presents a modeling and evaluation framework developed through the Inter-Regional Transmission Operational Coordination (IRTOC) project to study market-to-market (M2M) congestion management across day-ahead and real-time markets. The framework extends the Sienna platform through Sienna Decomposition, a multi-stage evaluation architecture that enables flexible representation of multiple regions and systematic assessment of alternative market coordination designs. Additional modeling capabilities include reserve deliverability constraints, High-Voltage Direct Current (HVDC) optimization for Alternating Current (AC) congestion management, and several real-time distributed coordination algorithms. Case studies using the RTS-GMLC test system and a large-scale Eastern Interconnection model demonstrate that the framework can evaluate alternative coordination structures and quantify their economic and operational impacts. The proposed framework provides a scalable platform for analyzing inter-regional coordination strategies in large-scale electricity markets.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

Testing the thermal Sunyaev-Zel’dovich power spectrum of a halo model using hydrodynamical simulations

Statistical properties of large-scale cosmological structures serve as powerful tools for constraining the cosmological properties of our Universe. Tracing the gas pressure, the thermal Sunyaev-Zel’dovich (tSZ) effect is a biased probe of mass distribution and, hence, can be used to test the physics of feedback or cosmological models. Therefore, it is crucial to develop robust modelling of hot gas pressure for applications to tSZ surveys. Since gas collapses into bound structures, it is expected that most of the tSZ signal is within halos produced by cosmic accretion shocks. Hence, simple empirical halo models can be used to predict the tSZ power spectra. In this study, we employed the HMx halo model to compare the tSZ power spectra with those of several hydrodynamical simulations: the Horizon suite and the Magneticum simulation. We examine various contributions to the tSZ power spectrum across different redshifts, including the one- and two-halo term decomposition, the amount of bound gas, the importance of different masses, and the electron pressure profiles. Our comparison of the tSZ power spectrum reveals discrepancies between the halo model and cosmological simulations that increase with redshift. We find a 20% to 50% difference between the measured and predicted tSZ angular power spectrum over the multipole range ℓ = 10 3 − 10 4 . Our analysis reveals that these differences are driven by the excess of power in the predicted two-halo term at low k and in the one-halo term at high k . At higher redshifts ( z ∼ 3), simulations indicate that more power comes from outside the virial radius than from inside, suggesting a limitation in the applicability of the halo model. We also observe differences in the pressure profiles, despite the fair level of agreement on the tSZ power spectrum at low redshift with the default calibration of the halo model. In conclusion, our study suggests that the properties of the halo model need to be carefully controlled against real or mock data to be proven useful for cosmological purposes.

Ayçoberry, Emma (ORCID:0000000292351195)↗