Results for “dynamic framework” — Page 81

DOE OSTI2026

Hydrogeological assessment of CO2 containment assurance and wellbore integrity at a Gulf Coast storage site

Abstract A large-scale carbon capture and storage (CCS) initiative on the Texas Gulf Coast serves as a premier demonstration of the U.S. Department of Energy’s CarbonSAFE program. Targeting deep saline formations, specifically Oligo-Miocene deltaic sequences, the project aims to establish technical and commercial viability for geologic CO2 storage within a major industrial corridor. This study provides a rigorous hydrogeological assessment to support Class VI permitting by quantifying the high degree of containment security. Utilizing a compositional reservoir simulator, we developed a suite of 27 distinct simulation cases to evaluate vertical plume dynamics near both planned injection wells and proximal legacy infrastructure. To ensure numerical accuracy near wellbores, we implemented a refined mesh strategy, determining that a 5.6 ft × 5.6 ft grid refinement offered the optimal balance between computational efficiency and descriptive precision. The modeling framework utilized a systematic sensitivity-based approach to evaluate the mechanical redundancy of the subsurface system by performing a bounding analysis of wellbore interfaces against hypothetical high-permeability microannuli. By systematically isolating competing physical drivers, including permeability, porosity, gas hysteresis, thermal gradients, salinity, and solubility trapping (quantified via Henry’s law with dynamically adjusted coefficients), this work moves beyond binary assessments to establish a nuanced hierarchy of containment factors. The results confirm that primary trapping mechanisms (e.g., gas hysteresis and solubility), combined with the site's unique geomechanical stratigraphy, significantly restrict vertical mobility and reinforce the robust containment security of the reservoir. Baseline results demonstrate substantial vertical separation between the CO2 plume and the upper confining system, ensuring robust containment. Sensitivity analysis reveals that even under highly conservative bounding scenarios—assuming theoretical 10-Darcy pathways at specific wellbore locations—the 2,900-ft thick multi-layered confining zone remains a reliable barrier. In these hypothetical upper-bound cases, peak upward fluxes of CO2 and saltwater after 15 years of injection remain localized and dissipate rapidly within the lower sections of the confining interval, leaving the integrity of the seal uncompromised. Furthermore, the study identifies that while localized wellbore pathways define theoretical upper bounds of vertical migration, the Area of Review (AoR) is primarily sensitive to regional thermal gradients and hysteresis, which can influence the AoR by over 3,000 acres in pessimistic configurations. Also, primary trapping mechanisms, specifically gas hysteresis and solubility, work in tandem with the Gulf Coast’s unique geomechanical stratigraphy to significantly restrict vertical mobility. Ductile, smectite-rich mudstones facilitate natural borehole convergence and the self-healing of potential conduits, creating a natural geomechanical bridge that effectively mitigates migration potential at both current injection points and legacy-well locations. This comprehensive modeling effort demonstrates that the integration of high-resolution wellbore simulations and regional geomechanical observations confirms the long-term storage security of the studied site, providing a physics-based foundation for industrial-scale CCS deployments. This modeling framework establishes a baseline for future research into coupled geomechanical effects, such as time-dependent borehole convergence, to further refine long-term containment projections. Acknowledgements We thank the Gulf Coast Carbon Center (GCCC) at the Bureau of Economic Geology for foundational research support. We appreciate Alex Bump for technical guidance and David Hoffman for model mesh generation. This work used TACC’s Frontera cluster for simulations and CMG Ltd. software licenses provided to UT-Austin. This material is based upon work supported by the Department of Energy under Award Number DE-FE0032338. Disclaimer This material is based upon work supported by the U.S. Department of Energy’s Fossil Energy and Carbon Management Office under the CarbonSAFE program, award Number DE-FE0032338. The views expressed herein do not necessarily represent the views of the U.S. Department of Energy or the United States Government.

58 GEOSCIENCES↗

DOE OSTI2026

Hydrogeological assessment of CO2 containment assurance and wellbore integrity at a Gulf Coast storage site

Abstract A large-scale carbon capture and storage (CCS) initiative on the Texas Gulf Coast serves as a premier demonstration of the U.S. Department of Energy’s CarbonSAFE program. Targeting deep saline formations, specifically Oligo-Miocene deltaic sequences, the project aims to establish technical and commercial viability for geologic CO2 storage within a major industrial corridor. This study provides a rigorous hydrogeological assessment to support Class VI permitting by quantifying the high degree of containment security. Utilizing a compositional reservoir simulator, we developed a suite of 27 distinct simulation cases to evaluate vertical plume dynamics near both planned injection wells and proximal legacy infrastructure. To ensure numerical accuracy near wellbores, we implemented a refined mesh strategy, determining that a 5.6 ft × 5.6 ft grid refinement offered the optimal balance between computational efficiency and descriptive precision. The modeling framework utilized a systematic sensitivity-based approach to evaluate the mechanical redundancy of the subsurface system by performing a bounding analysis of wellbore interfaces against hypothetical high-permeability microannuli. By systematically isolating competing physical drivers, including permeability, porosity, gas hysteresis, thermal gradients, salinity, and solubility trapping (quantified via Henry’s law with dynamically adjusted coefficients), this work moves beyond binary assessments to establish a nuanced hierarchy of containment factors. The results confirm that primary trapping mechanisms (e.g., gas hysteresis and solubility), combined with the site's unique geomechanical stratigraphy, significantly restrict vertical mobility and reinforce the robust containment security of the reservoir. Baseline results demonstrate substantial vertical separation between the CO2 plume and the upper confining system, ensuring robust containment. Sensitivity analysis reveals that even under highly conservative bounding scenarios—assuming theoretical 10-Darcy pathways at specific wellbore locations—the 2,900-ft thick multi-layered confining zone remains a reliable barrier. In these hypothetical upper-bound cases, peak upward fluxes of CO2 and saltwater after 15 years of injection remain localized and dissipate rapidly within the lower sections of the confining interval, leaving the integrity of the seal uncompromised. Furthermore, the study identifies that while localized wellbore pathways define theoretical upper bounds of vertical migration, the Area of Review (AoR) is primarily sensitive to regional thermal gradients and hysteresis, which can influence the AoR by over 3,000 acres in pessimistic configurations. Also, primary trapping mechanisms, specifically gas hysteresis and solubility, work in tandem with the Gulf Coast’s unique geomechanical stratigraphy to significantly restrict vertical mobility. Ductile, smectite-rich mudstones facilitate natural borehole convergence and the self-healing of potential conduits, creating a natural geomechanical bridge that effectively mitigates migration potential at both current injection points and legacy-well locations. This comprehensive modeling effort demonstrates that the integration of high-resolution wellbore simulations and regional geomechanical observations confirms the long-term storage security of the studied site, providing a physics-based foundation for industrial-scale CCS deployments. This modeling framework establishes a baseline for future research into coupled geomechanical effects, such as time-dependent borehole convergence, to further refine long-term containment projections. Acknowledgements We thank the Gulf Coast Carbon Center (GCCC) at the Bureau of Economic Geology for foundational research support. We appreciate Alex Bump for technical guidance and David Hoffman for model mesh generation. This work used TACC’s Frontera cluster for simulations and CMG Ltd. software licenses provided to UT-Austin. This material is based upon work supported by the Department of Energy under Award Number DE-FE0032338. Disclaimer This material is based upon work supported by the U.S. Department of Energy’s Fossil Energy and Carbon Management Office under the CarbonSAFE program, award Number DE-FE0032338. The views expressed herein do not necessarily represent the views of the U.S. Department of Energy or the United States Government.

58 GEOSCIENCES↗

DOE OSTI2025

Ponderomotive electron physics captured in a single-fluid extended magnetohydrodynamics model

The ponderomotive force, arising from the interaction between electromagnetic waves and plasma, plays a critical role in laser fusion, astrophysical plasmas, and laser diagnostics. Traditionally, modeling this force requires multi-fluid or particle-in-cell simulations due to its strong coupling to electron-scale dynamics. In this work, we demonstrate that a one-fluid, two-temperature extended magnetohydrodynamics (XMHD) model—augmented with a generalized Ohm's law (GOL) including electron inertia—can accurately reproduce key ponderomotive effects. We derive the ponderomotive force within this framework using a phasor-based approach and then validate its nonlinear manifestations through direct numerical simulations in the PERSEUS code, where steepening and density modulation phenomena typically associated with kinetic-scale models are reproduced. These results and prior work establish XMHD as a robust and efficient alternative for modeling nonlinear laser–plasma dynamics, bridging the gap between ideal MHD and fully kinetic approaches.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Molecular interactions that drive morphological and mechanical stabilities in organic solar cells

Morphological and mechanical stabilities of organic solar cells (OSCs) are of paramount importance to ensure long-lived devices. However, the fundamental drivers of these stability metrics and their competing relationship have yet to be well defined. Here, in this work, several high-performance polymers and small molecule acceptors (SMAs) are considered to assist in the development of a comprehensive view of the molecular drivers of, and interrelationships between, morphological and mechanical stabilities. We find that the SMAs drive much of the embrittlement and diffusion characteristics in the blend films. However, the heterointeraction of the SMA and polymer, probed through dynamic mechanical analysis, is a key contributing factor to the film toughness. The heterointeraction energy is ideally maximally negative (i.e., repulsive), deviating from the geometric mean of the homointeraction energy. These findings assist in introducing a framework to understand the active layer stability and highlight material properties that lead to morphologically stable and physically robust OSCs.

14 SOLAR ENERGY↗

DOE OSTI2021

Electron shuttle in the MOF derived TiO 2 /CuO heterojunction boosts light driven hydrogen evolution

Metal organic frameworks (MOFs) have emerged as a novel template to develop porous photocatalytic materials for solar fuel conversion. In this work, we report the synthesis, charge separation dynamics, and photocatalytic performance of the TiO 2 /CuO heterostructure derived from mixed-phase MOFs based on Ti and Cu metal nodes, which demonstrates significantly enhanced catalytic activity for the hydrogen evolution reaction (HER) compared to metal oxides derived from single node MOFs. More importantly, using transient absorption spectroscopy, we identified the specific role each component in the heterostructure plays and unravelled the key intermediate species that is responsible for the exceptional photocatalytic activity of the heterostructure. We found that the HER is initiated with ultrafast electron transfer (<150 fs) from the molecular photosensitizer to the conduction band of TiO 2 , where TiO 2 acts as an electron mediator and shuttles the electron to the CuO cocatalyst, facilitating charge separation and ultimately boosting the HER efficiency. Overall, these results not only demonstrate the great potential of using mixed-phase MOFs as templates to synthesize mesoporous heterostructure photocatalysts but also provide important insight into the HER mechanism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Polarizable Water Potential Derived from a Model Electron Density

A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field is based upon the model electron density of a hydrogen-like atom. This framework is used to derive and parametrize individual terms describing charge penetration damped permanent electrostatics, damped polarization, charge transfer, anisotropic Pauli repulsion, and damped dispersion interactions. Initial parameter values were fit to Symmetry Adapted Perturbation Theory (SAPT) energy components for ten water dimer configurations, as well as the radial and angular dependence of the canonical dimer. The SAPT-based parameters were then systematically refined to extend the treatment to water bulk phases. The final HIPPO water model provides a balanced representation of a wide variety of properties of gas phase clusters, liquid water, and ice polymorphs, across a range of temperatures and pressures. This water potential yields a rationalization of water structure, dynamics, and thermodynamics explicitly correlated with an ab initio energy decomposition, while providing a level of accuracy comparable or superior to previous polarizable atomic multipole force fields. The HIPPO water model serves as a cornerstone around which similarly detailed physics-based models can be developed for additional molecular species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

TANTE: Time-adaptive operator learning via neural Taylor expansion

Operator learning for time-dependent partial differential equations (PDEs) has seen rapid progress in recent years, enabling efficient approximation of complex spatiotemporal dynamics. However, most existing methods rely on fixed time step sizes during rollout, which limits their ability to adapt to varying temporal complexity and often leads to error accumulation. In this work, we propose the Time-Adaptive Transformer with Neural Taylor Expansion (TANTE), a novel operator-learning framework that produces continuous-time predictions with adaptive step sizes. TANTE predicts future states by performing a Taylor expansion at the current state, where neural networks learn both the higher-order temporal derivatives and the local radius of convergence. This allows the model to dynamically adjust its rollout based on the local behavior of the solution, thereby reducing cumulative error and improving computational efficiency. We demonstrate the effectiveness of TANTE across a wide range of PDE benchmarks, achieving superior accuracy and adaptability compared to fixed-step baselines, delivering accuracy gains of 60-80 % and speed-ups of 30-40 % at inference time.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Polarons are probes of the dynamic nanoscale environments found in electrochemically doped π-conjugated polymers

Charge carriers (i.e., polarons) in electrochemically doped organic (semi)conductors are proposed to be regulated by several physicochemical features, including the chemical compositions and structures of the π-conjugated frameworks of the semiconductor building blocks, the chemistry of the electrolyte (considering both the salt and solvent), multiscale and time-dependent morphology variations across the material as a function of electrochemical processes, and assorted permutations of these and other factors. To address these hypotheses, we investigate the energetic, optoelectronic, chemical, and local structural properties of negative polarons (radical anions) as a function of electrochemical doping in the donor–acceptor, π-conjugated redox copolymer P(NDI2OD-T2), also referred to as N2200. A critical finding is that there is not just “one type” of polaron in electrochemically doped P(NDI2OD-T2). Rather, an ensemble of polarons exists, with the polarons having optoelectronic signatures that are defined by their nanoscale environments. Importantly, the polaron optical signatures serve as local probes for how the operando electrochemical environments are dynamically working in concert to facilitate charge transport. Collectively, the distinctive and extensive integration of theory and measurement science presented here establishes a baseline for the roles that semiconductor and electrolyte chemistries and dynamic structural features have on polarons in electrochemically doped organic semiconductors and how these factors influence the energetics and rates of polaron transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Electron and neutrino scattering off the deuteron in a relativistic framework

Here, we build a relativistic model to perform calculations of exclusive, semiexclusive, and inclusive unpolarized cross sections and various polarization observables in electron and neutrino scattering experiments with deuteron targets. The strong interaction dynamics is defined by an explicit dynamical unitary representation of the Poincaré group, where representations of space translations and rotations in the interacting and noninteracting representations are the same. The Argonne V18 potential is used to construct a relativistic nucleon-nucleon interaction reproducing the experimental deuteron binding energy and nucleon-nucleon scattering observables. Our formalism does not include the pion production channel and neglects two-body contributions in the electromagnetic as well as in the weak nuclear current operator. We show that it is applicable to processes at kinematics, where the internal two-nucleon energy remains below the pion production threshold but the magnitude of the three-momentum transfer extends at least to several GeV.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

CORSAIR: A Framework for Human Mobility Prediction through Visit Characterization and Spatial Behavior Modeling

The rapid advancement of location acquisition technologies has led to the daily collection of vast amounts of mobile trajectory data, facilitating in-depth research on human mobility and enabling more accurate mobility prediction models. However, existing methodologies often fall short in capturing the intricate dynamics of human navigation and spatial behavior. This paper addresses this gap by exploring the multifaceted relationships between individuals and their environments, considering the diverse influences of personal preferences and experiences. Some places hold sentimental value and are visited frequently, while others serve as transient points of passage. To model these differences, we introduce CORSAIR, a novel visit characterization framework that leverages visitation patterns and dwell times to delineate an individual’s relationship with specific places. CORSAIR classifies visits into seven distinct types: casual, occasional, routine, special, anchor, important, and resettling. Also, we show that explicitly recognizing these distinct visit types and incorporating nuanced visit intents into mobility prediction models leads to a substantial improvement in prediction accuracy. This distinction allows for more precise modeling of the individual’s transitions, enhancing the personalization and relevance of location-based services. Our findings suggest that a deeper understanding of the complexities of individual-environment interactions is crucial for developing effective predictive tools in mobility research.

Amichi, Licia [ORNL] (ORCID:0000000177631394)↗

DOE OSTI2026

Multibody for Everybody (M4E): A Symbolic Dynamics Modeling Tool with Applications in Simulation, Control, and Optimization

Developing the analytical model of a multibody system is often the initial step in control and optimization. The analytical model (equations of motion) describes a system’s time evolution under specified forcing conditions. Although developing these equations is easy for simple systems, this process becomes more complex for systems composed of multiple bodies. Deriving equations of motion for complex multibody systems requires specialized expertise in multibody dynamics, is time-consuming, and is susceptible to error. To address this issue, this paper presents an open-source, easy-to-use, systematic framework to derive symbolic equations of motion in both Python and MATLAB using the joint coordinate formulation. This formulation results in a set of ordinary differential equations that use the minimum set of coordinates needed to model a system. The symbolic representation provides better insight into the influence of design parameters on system performance, facilitates sensitivity analysis and parameter studies, and supports direct implementation of control and optimization routines. The tool enables numerical simulation for specified parameter sets, is modular for straightforward integration with other tools and libraries, and allows incorporation of hydrodynamics, mooring, and other external forces. The result is a reproducible, extensible pipeline for modeling, simulation, and design of complex multibody systems. The proposed tool is versatile and can be applied to domains such as robotics, control, and design. In addition, we integrated external libraries that provide capabilities for modeling offshore systems such as underwater robots and marine energy converters.

16 TIDAL AND WAVE POWER↗

DOE OSTI2026

Conditional diffusion machine-learning framework for mapping valence electron distribution from convergent beam electron diffraction

Quantitative convergent beam electron diffraction (CBED) enables determination of aspherical valence electron distributions through refinement of low-order structure factors, which are highly sensitive to chemical bonding and charge density variations. However, conventional quantitative CBED (QCBED) requires solving a highly nonlinear inverse problem with many coupled parameters, and computationally intensive dynamical diffraction calculations, making it time-consuming and difficult to apply to complex systems. More broadly, reconstructing charge density and orbital electron distribution from diffraction data has long been a central challenge in both x-ray and electron crystallography. Here, in this study, we introduce an artificial-intelligence (AI)-based framework that replaces traditional refinement with a data-driven inverse solver. Using a large synthetic CBED dataset generated by Bloch-wave simulations, we train a conditional diffusion model to directly infer crystal structural parameters and multipole density formalism parameters, and hence valence electron distributions, from CBED patterns alone. By learning from forward simulations across realistic parameter space, the model effectively solves the inverse problem. Compared with direct regression approaches, the diffusion-based framework provides posterior parameter distributions for rigorous uncertainty quantification while preserving quantitative fidelity and reducing analysis time by orders of magnitude. By eliminating the need for external single-crystal x-ray diffraction data and complex nonlinear refinement, this approach enables practical, high-throughput, and in situ quantitative CBED, enabling real-time mapping of valence electron distributions and their correlation with functional responses in quantum and energy materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

High-Fidelity Simulations of Gravity Currents Using a High-Order Finite-Difference Spectral Vanishing Viscosity Approach

This numerical work investigates the potential of a high-order finite-difference spectral vanishing viscosity approach to simulate gravity currents at high Reynolds numbers. The method introduces targeted numerical dissipation at small scales through altering the discretisation of the second derivatives of the viscous terms in the incompressible Navier-Stokes equations to mimic the spectral vanishing viscosity (SVV) operator, originally designed for the regularisation of spectral element method (SEM) solutions of pure advection problems. Using a sixth-order accurate finite-difference scheme, the adoption of the SVV method is straightforward and comes with a negligible additional computational cost. In order to assess the ability of this high-order finite-difference spectral vanishing viscosity approach, we performed large-eddy simulations (LES) of a gravity current in a channelised lock-exchange set-up with our SVV model and with the well-known explicit static and dynamic Smagorinsky sub-grid scale (SGS) models. The obtained data are compared with a direct numerical simulation (DNS) based on more than 800 million mesh nodes, and with experimental measurements. A framework for the energy budget is introduced to investigate the behaviour of the gravity current. First, it is found that the DNS is in good agreement with the experimental data for the evolution of the front location and velocity field as well as for the stirring and mixing inside the gravity current. Secondly, the LES performed with less than 0.4% of the total number of mesh nodes compared to the DNS, can reproduce the main features of the gravity currents, with the SVV model yielding slightly more accurate results. It is also found that the dynamic Smagorinsky model performs better than its static version. For the present study, the static and dynamic Smagorinsky models are 1.8 and 2.5 times more expensive than the SVV model, because the latter does not require the calculation of explicit SGS terms in the Navier-Stokes equations nor spatial filtering operations.

direct numerical simulation↗

DOE OSTI2022

Modeling the small-scale deposition of snow onto structured Arctic sea ice during a MOSAiC storm using snowBedFoam 1.0.

The remoteness and extreme conditions of the Arctic make it a very difficult environment to investigate. In these polar regions covered by sea ice, the wind is relatively strong due to the absence of obstructions and redistributes a large part of the deposited snow mass, which complicates estimates for precipitation hardly distinguishable from blowing or drifting snow. Moreover, the snow mass balance in the sea ice system is still poorly understood, notably due to the complex structure of its surface. Quantitatively assessing the snow distribution on sea ice and its connection to the sea ice surface features is an important step to remove the snow mass balance uncertainties (i.e., snow transport contribution) in the Arctic environment. In this work we introduce snowBedFoam 1.0., a physics-based snow transport model implemented in the open-source fluid dynamics software OpenFOAM. We combine the numerical simulations with terrestrial laser scan observations of surface dynamics to simulate snow deposition in a MOSAiC (Multidisciplinary Drifting Observatory for the Study of Arctic Climate) sea ice domain with a complicated structure typical for pressure ridges. The results demonstrate that a large fraction of snow accumulates in their vicinity, which compares favorably against scanner measurements. However, the approximations imposed by the numerical framework, together with potential measurement errors (precipitation), give rise to quantitative inaccuracies, which should be addressed in future work. The modeling of snow distribution on sea ice should help to better constrain precipitation estimates and more generally assess and predict snow and ice dynamics in the Arctic.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

A priori analysis on deep learning of subgrid-scale parameterizations for Kraichnan turbulence

In the present study, we investigate different data-driven parameterizations for large eddy simulation of two-dimensional turbulence in the a priori settings. These models utilize resolved flow field variables on the coarser grid to estimate the subgrid-scale stresses. We use data-driven closure models based on localized learning that employs a multilayer feedforward artificial neural network with point-to-point mapping and neighboring stencil data mapping, and convolutional neural network fed by data snapshots of the whole domain. The performance of these data-driven closure models is measured through a probability density function and is compared with the dynamic Smagorinksy model (DSM). The quantitative performance is evaluated using the cross-correlation coefficient between the true and predicted stresses. We analyze different frameworks in terms of the amount of training data, selection of input and output features, their characteristics in modeling with accuracy, and training and deployment computational time. We also demonstrate computational gain that can be achieved using the intelligent eddy viscosity model that learns eddy viscosity computed by the DSM instead of subgrid-scale stresses. Here, we detail the hyperparameters optimization of these models using the grid search algorithm.

42 ENGINEERING↗

DOE OSTI2020

Thermal coupling-decoupling mechanism of heat transfer across van der Waals interfaces in n-eicosane

Progress toward improving thermal transport properties of n-eicosane, a promising phase change material for thermal energy storage near human body temperature, is hindered by lack of a general theoretical framework to model thermal interfacial conductance (TIC) of the van der Waals (vdW) force bonded molecular interfaces, which have little compositional/structural mismatch. Combining molecular dynamics simulations at temperatures up to the melting point and a time-domain analysis of interfacial heat currents in individual molecules, we unveil that (1) the heat flux across a molecular vdW interface has an alternating coupling-decoupling pattern at the single molecule level due to thermal fluctuations, and (2) the net heat transfer during the thermally coupled periods is orders of magnitude larger than that during the thermally decoupled periods. Furthermore, we demonstrate that a vdW interface's TIC correlates almost linearly with two atomistic-scale coupling-decoupling parameters: αc and σc, that represent the duration and strength of the thermal coupling, respectively. This thermal coupling-decoupling mechanism proposes a new paradigm that explicitly accounts for the effects of structural flexibility and dynamical fluctuation on heat transfer across molecular interfaces, and will likely provide new insights into modeling thermal transport properties in a wide-ranging soft materials, including self-assembled monolayers, paraffins or lipids.

42 ENGINEERING↗

DOE OSTI2025

Tracking seasonal variability in plant traits from spaceborne PRISMA and NEON AOP across forest types and ecoregions

Plant traits serve as critical indicators of how plants adapt to environmental changes and influence ecosystem functions. While airborne hyperspectral remote sensing effectively maps plant traits through detailed reflectance properties, it is limited by cost and scale, making large-scale and temporal studies challenging. The recently launched spaceborne hyperspectral imager, PRecursore IperSpettrale della Missione Applicativa (PRISMA), offers frequent, large scale and high-fidelity observations on a spatial resolution of 30 m and a revisit time of around 29 days, making it suitable for large-scale seasonal trait mapping. However, their potential remains largely unexplored. This study developed a multi-stage framework by leveraging the PRISMA spaceborne hyperspectral data and National Ecological Observatory Network (NEON) Airborne Observation Platform (AOP) hyperspectral data to investigate the seasonal dynamics of four key plant traits — chlorophyll content, carotenoid content, equivalent water thickness, and nitrogen content — across eleven NEON sites representing diverse forest types and ecoregions in the contiguous U.S. Our results demonstrated that PRISMA hyperspectral data can reliably track seasonal variability in plant traits, achieving overall R 2 values ranging from 0.78 to 0.88 and normalized root mean square error (NRMSE) values ranging from 5.4% to 8.4% for the four traits. Seasonal patterns revealed bell-shaped trajectories for chlorophyll and carotenoids, while equivalent water thickness decreased steadily across most sites, driven by structural changes during leaf maturation and senescence. Nitrogen content exhibited less pronounced seasonal variation but followed expected nutrient resorption patterns. Analysis of environmental drivers showed that seasonal variability is primarily controlled by solar radiation and day length in northern sites, vapor pressure in semi-arid regions, and temperature in mid-southeastern sites. Spatial variability, meanwhile, was primarily driven by soil properties, particularly during the peak growing season. However, the influence of soil variables slightly declines toward the end of the season at several sites, as climatic factors become more prominent. This study highlights the capability of PRISMA, and potentially other similar spaceborne hyperspectral data for large-scale, time-series plant trait mapping and provides valuable insights into the interactions between plant traits and environmental factors. In conclusion, these findings contribute to advancing our understanding of plant functional ecology and improving predictions of ecosystem responses to environmental changes.

Environmental drivers↗

DOE OSTI2024

KETCHUP: Parameterizing of large-scale kinetic models using multiple datasets with different reference states

Large-scale kinetic models provide the computational means to dynamically link metabolic reaction fluxes to metabolite concentrations and enzyme levels while also conforming to substrate level regulation. However, the development of broadly applicable frameworks for efficiently and robustly parameterizing models remains a challenge. Challenges arise due to both the heterogeneity, paucity, and difficulty in obtaining flux and/or concentration data but also due to the computational difficulties of the underlying parameter identification problem. Both the computational demands for parameterization, degeneracy of obtained parameter solutions and interpretability of results has so far limited widespread adoption of large-scale kinetic models despite their potential. Herein, we introduce the Kinetic Estimation Tool Capturing Heterogeneous Datasets Using Pyomo (KETCHUP), a flexible parameter estimation tool that leverages a primal-dual interior-point algorithm to solve a nonlinear programming (NLP) problem that identifies a set of parameters capable of recapitulating the (non)steady-state fluxes and concentrations in wild-type and perturbed metabolic networks. KETCHUP is benchmarked against previously parameterized large-scale kinetic models demonstrating an at least an order of magnitude faster convergence than the tool K-FIT while at the same time attaining better data fits. Finally, this versatile toolbox accepts different kinetic descriptions, metabolic fluxes, enzyme levels and metabolite concentrations, under either steady-state or instationary conditions to enable robust kinetic model construction and parameterization. KETCHUP supports the SBML format and can be accessed at https://github.com/maranasgroup/KETCHUP.

59 BASIC BIOLOGICAL SCIENCES↗