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DOE OSTI2026

Quantifying atmospheric carbon removal at pulp and paper mills: a life cycle assessment across system boundaries

The pulp and paper industry is a promising yet underexplored platform for large-scale carbon dioxide removal (CDR) due to its use of biogenic feedstocks and production of concentrated CO 2 emissions from point sources. This study presents the first comprehensive life cycle assessment (LCA) of retrofitting an amine-based carbon capture and storage (CCS) system into a representative virgin kraft pulp and paper mill in the Southeastern U.S. We evaluate carbon removal across five system configurations, applying both static and dynamic LCA methods under multiple functional units: CO 2 captured, biomass input, and paper output. Results show that CCS retrofits can convert a conventional mill from a net emitter into a net carbon sink, with total removal efficiencies from 17% to 92% (metric tonnes of CO 2 removed per metric tonne of CO 2 available for removal under selected boundary conditions). When carbon removal is normalized to the quantity of biogenic CO 2 captured—a narrow, gate-to-gate system boundary that considers only CCS facility emissions—removal efficiencies reached as high as 92%. The use of such narrow boundaries aligns with precedents in traditional LCA methodology, where gate-to-gate assessments are commonly applied to isolate process-level performance and allocate emissions accordingly, providing a consistent basis for comparison across technologies. Under broader cradle-to-grave boundaries—which begin tracking carbon at the point of its physical removal from the atmosphere via photosynthesis in the forest, and extend to include upstream forest operations, mill-wide emissions, and downstream product decomposition—efficiencies declined, ranging from 17% to 46% under static assumptions and dropping to 12% when accounting for dynamic biogenic carbon fluxes over time. These results underscore how system boundary definitions influence reported outcomes, while also illustrating the complementary roles of narrow and broad perspectives for different decision-making contexts.

09 BIOMASS FUELS↗

DOE OSTI2023

Evaluating Dynamic Stall-Onset Criteria for Mixed and Trailing-Edge Stall

We evaluate two leading-edge-based dynamic stall-onset criteria (namely, the maximum magnitudes of the leading-edge suction parameter and the boundary enstrophy flux) for mixed and trailing-edge stall. These criteria have been shown to successfully predict the onset of leading-edge stall at Reynolds numbers of [Formula: see text], where the leading-edge suction drops abruptly. However, for mixed/trailing-edge stall, leading-edge suction tends to persist even when there is significant trailing-edge reversed flow and stall is underway, necessitating further investigation into the effectiveness of these criteria. Using wall-resolved large-eddy simulations and the unsteady Reynolds-averaged Navier–Stokes method, we simulate one leading-edge stall and three mixed/trailing-edge stall cases at Reynolds numbers of [Formula: see text] and [Formula: see text]. We contrast the progression of flow features such as trailing-edge separation and vortex formation across different stall types and evaluate the stall-onset criteria relative to critical points in the flow. We find that the criteria nearly coincide with the instance of leading-edge suction collapse and are reached in advance of dynamic stall vortex formation and lift stall for all four cases. We conclude that the two criteria effectively signal dynamic stall onset in cases where the dynamic stall vortex plays a prominent role.

Engineering↗

NASA NTRS1987

Stability boundaries for command augmentation systems

The Stability Augmentation System (SAS) is a special case of the Command Augmentation System (CAS). Control saturation imposes bounds on achievable commands. The state equilibrium depends only on the open loop dynamics and control deflection. The control magnitude to achieve a desired command equilibrium is independent of the feedback gain. A feedback controller provides the desired response, maintains the system equilibrium under disturbances, but it does not affect the equilibrium values of states and control. The saturation boundaries change with commands, but the location of the equilibrium points in the saturated region remains unchanged. Nonzero command vectors yield saturation boundaries that are asymmetric with respect to the state equilibrium. Except for the saddle point case with MCE control law, the stability boundaries change with commands. For the cases of saddle point and unstable nodes, the region of stability decreases with increasing command magnitudes.

Shrivastava, P. C.↗

DOE OSTI2021

Defect-driven selective metal oxidation at atomic scale

Nanoscale materials modified by crystal defects exhibit significantly different behaviours upon chemical reactions such as oxidation, catalysis, lithiation and epitaxial growth. However, unveiling the exact defect-controlled reaction dynamics (e.g. oxidation) at atomic scale remains a challenge for applications. Here, using in situ high-resolution transmission electron microscopy and first-principles calculations, we reveal the dynamics of a general site-selective oxidation behaviour in nanotwinned silver and palladium driven by individual stacking-faults and twin boundaries. The coherent planar defects crossing the surface exhibit the highest oxygen binding energies, leading to preferential nucleation of oxides at these intersections. Planar-fault mediated diffusion of oxygen atoms is shown to catalyse subsequent layer-by-layer inward oxide growth via atomic steps migrating on the oxide-metal interface. These findings provide an atomistic visualization of the complex reaction dynamics controlled by planar defects in metallic nanostructures, which could enable the modification of physiochemical performances in nanomaterials through defect engineering.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Soil microbial ecology and microbiome-metabolite linkages improve understanding of ecosystem states along terrestrial-aquatic interfaces

Coastal soils are dynamic systems where unique microbial niches are shaped by the intensity and duration of flooding between the terrestrial and aquatic boundaries of the terrestrial-aquatic interface (TAI). We aimed to understand the soil microbial community (16S rRNA gene) along the TAIs of a freshwater versus estuarine region and how it relates to organic matter (OM, via Fourier Transform Ion Cyclotron Resonance Mass Spectrometry). We studied the TAI gradients along a transect from upland (forested), transition (stressed forest), to wetland at three sites in each of the Lake Erie (freshwater) and Chesapeake Bay (estuarine) regions. Microbial communities differed significantly by region, transect position, and site. Contrary to expectations, given their dynamic hydrologies, transitions represented midpoints in microbial richness and diversity. We identified a core microbiome conserved across all transect positions within a region, highlighting potential microbial functions most resilient to environmental change. Indicator taxa unique to each transect position defined specific niches shaped by soil biogeochemistry. Co-expression networks of feature-level β-nearest-taxon indices revealed positive relationships in bacterial and OM feature contributions to community assembly. Our study provides critical insights into microbial communities at the forefront of hydrological changes in coastal areas that connect the land to lakes and oceans and remain vulnerable to changing weather patterns.

coastal ecosystems↗

NASA NTRS1995

Nonlinear dynamics of global atmospheric and earth system processes

During the grant period, the authors continued ongoing studies aimed at enhancing their understanding of the operation of the atmosphere as a complex nonlinear system interacting with the hydrosphere, biosphere, and cryosphere in response to external radiative forcing. Five papers were completed with support from the grant, representing contributions in three main areas of study: (1) theoretical studies of the interactive atmospheric response to changed biospheric boundary conditions measurable from satellites; (2) statistical-observational studies of global-scale temperature variability on interannual to century time scales; and (3) dynamics of long-term earth system changes associated with ice sheet surges.

Zhang, Taiping↗

DOE OSTI2022

Entanglement island, miracle operators and the firewall

In this paper, we obtain some general results on information retrieval from the black hole interior, based on the recent progress on quantum extremal surface formula and entanglement island. We study an AdS black hole coupled to a bath with generic dynamics, and ask whether it is possible to retrieve information about a small perturbation in the interior from the bath system. We show that the one-norm distance between two reduced states in a bath region A is equal to the same quantity in the bulk quantum field theory for region AI where I is the entanglement island of A. This is a straightforward generalization of bulk-boundary correspondence in AdS/CFT. However, we show that a contradiction arises if we apply this result to a special situation when the bath dynamics includes a unitary operation that carries a particular measurement to a region A and send the result to another region W. Physically, the contradiction arises between transferability of classical information during the measurement, and non-transferability of quantum information which determines the entanglement island. We propose that the resolution of the contradiction is to realize that the state reconstruction formula does not apply to the special situation involving interior-information-retrieving measurements. This implies that the assumption of smooth replica AdS geometry with boundary condition set by the flat space bath has to break down when the particular measurement operator is applied to the bath. Using replica trick, we introduce an explicitly construction of such operator, which we name as “miracle operators”. From this construction we see that the smooth replica geometry assumption breaks down because we have to introduce extra replica wormholes connecting with the “simulated blackholes” introduced by the miracle operator. We study the implication of miracle operators in understanding the firewall paradox.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

Process-oriented evaluation of quasi-stationary Rossby waves and their impact on surface air temperature extremes in dynamical downscaling over North America

Quasi-stationary Rossby waves are a crucial component of the general circulation and play a significant role in regional water and energy cycles, as well as in extreme events. However, process-oriented evaluation for Rossby waves is rarely performed for dynamical downscaling simulations. To close this gap, we evaluate three classes of dynamical downscaling approaches, with a focus on quasi-stationary Rossby waves and their impact on surface air temperature over North America during Northern Hemisphere summer. The three classes of models differ in the way large-scale forcing is provided: a limited-area model (LAM) constrained only by lateral boundary conditions, represented by RegCM4 from the North American branch of the Coordinated Regional Downscaling Experiment (NA-CORDEX), a LAM with spectral nudging to maintain consistency in large-scale dynamics with the forcing data, represented by the Weather Research and Forecasting (WRF) model simulation in NA-CORDEX, and a global variable-resolution model with smoothly varying grid spacings, represented by the Community Atmosphere Model version 5.4, with the Model for Prediction Across Scales (MPAS) as its dynamical core (CAM-MPAS). With no constraints on the atmospheric dynamics, CAM-MPAS exhibits several mean biases in the upper-level circulations over the Pacific Coast region: a weaker subtropical jet, a northward-shifted mid-latitude jet, and an overestimated southerly flow. With the lateral boundary constraint alone, RegCM4 also exhibits weaker jets and overestimated southerly winds off the West Coast. Rossby ray theory reveals that those wind biases direct incoming Rossby waves northward. The erroneously routed Rossby waves distort the relationship between the accumulation of wave activity over the US West Coast and surface temperature anomalies over the Southern Great Plains, which emerges approximately 4 d after the convergence of wave-activity flux in the ERA-Interim reanalysis. Furthermore, the response of heatwaves to the extreme wave activity flux is not reproduced by the two models, a serious drawback as a dynamical downscaling framework is expected to connect large-scale forcing to local-scale phenomena. The WRF model employing spectral nudging is largely free from the aforementioned problems. A pair of sensitivity simulations suggests that spectral nudging is the key to improving the dynamics of quasi-stationary Rossby waves and their impact on surface air temperature. Our results also demonstrate the effectiveness of Rossby wave diagnostics that allow for realistic background flows for assessing the credibility of dynamical downscaling over North America, where incoming Rossby waves propagate through complex circulation patterns before traveling across the continent.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Understanding aerosol–cloud interactions using a single-column model for a cold-air outbreak case during the ACTIVATE campaign

Marine boundary layer clouds play a critical role in Earth's energy balance. Their microphysical and radiative properties are highly impacted by ambient aerosols and dynamic forcings. In this study, we evaluate the representation of these clouds and related aerosol–cloud interaction processes in the single-column version of the E3SM climate model (SCM) against field measurements collected during the NASA ACTIVATE campaign over the western North Atlantic, as well as intercompare results with high-resolution process level models. We show that E3SM SCM reproduces the macrophysical properties of post-frontal boundary layer clouds in a cold-air outbreak (CAO) case well. However, it generates fewer but larger cloud droplets compared to aircraft measurements. Further sensitivity tests show that the underestimation of both aerosol number concentration and vertical velocity variance contributes to this bias. Aerosol–cloud interactions are examined by perturbing prescribed aerosol properties in E3SM SCM with fixed dynamics. Higher aerosol number concentration or hygroscopicity leads to more numerous but smaller cloud droplets, resulting in a stronger cooling via shortwave cloud forcing. This apparent Twomey effect is consistent with prior climate model studies. The cloud liquid water path shows a weakly positive relation with cloud droplet number concentration due to precipitation suppression. This weak aerosol effect on cloud macrophysics may be attributed to the dominant impact of strong dynamical forcing associated with the CAO. Our findings indicate that the SCM framework is a key tool to bridge the gap between climate models, process level models, and field observations to facilitate process level understanding.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

NSFnets (Navier-Stokes flow nets): Physics-informed neural networks for the incompressible Navier-Stokes equations

In the last 50 years there has been a tremendous progress in solving numerically the Navier-Stokes equations using finite differences, finite elements, spectral, and even meshless methods. Yet, in many real cases, we still cannot incorporate seamlessly (multi-fidelity) data into existing algorithms, and for industrial-complexity applications the mesh generation is time consuming and still an art. Moreover, solving ill-posed problems (e.g., lacking boundary conditions) or inverse problems is often prohibitively expensive and requires different formulations and new computer codes. Here, we employ physics-informed neural networks (PINNs), encoding the governing equations directly into the deep neural network via automatic differentiation, to overcome some of the aforementioned limitations for simulating incompressible laminar and turbulent flows. We develop the Navier-Stokes flow nets (NSFnets) by considering two different mathematical formulations of the Navier-Stokes equations: the velocity-pressure (VP) formulation and the vorticity-velocity (VV) formulation. Since this is a new approach, we first select some standard benchmark problems to assess the accuracy, convergence rate, computational cost and flexibility of NSFnets; analytical solutions and direct numerical simulation (DNS) databases provide proper initial and boundary conditions for the NSFnet simulations. The spatial and temporal coordinates are the inputs of the NSFnets, while the instantaneous velocity and pressure fields are the outputs for the VP-NSFnet, and the instantaneous velocity and vorticity fields are the outputs for the VV-NSFnet. This is unsupervised learning and, hence, no labeled data are required beyond boundary and initial conditions and the fluid properties. The residuals of the VP or VV governing equations, together with the initial and boundary conditions, are embedded into the loss function of the NSFnets. No data is provided for the pressure to the VP-NSFnet, which is a hidden state and is obtained via the incompressibility constraint without extra computational cost. Unlike the traditional numerical methods, NSFnets inherit the properties of neural networks (NNs), hence the total error is composed of the approximation, the optimization, and the generalization errors. Here, we empirically attempt to quantify these errors by varying the sampling (“residual”) points, the iterative solvers, and the size of the NN architecture. For the laminar flow solutions, we show that both the VP and the VV formulations are comparable in accuracy but their best performance corresponds to different NN architectures. The initial convergence rate is fast but the error eventually saturates to a plateau due to the dominance of the optimization error. For the turbulent channel flow, we show that NSFnets can sustain turbulence at , but due to expensive training we only consider part of the channel domain and enforce velocity boundary conditions on the subdomain boundaries provided by the DNS data base. We also perform a systematic study on the weights used in the loss function for balancing the data and physics components, and investigate a new way of computing the weights dynamically to accelerate training and enhance accuracy. In the last part, we demonstrate how NSFnets should be used in practice, namely for ill-posed problems with incomplete or noisy boundary conditions as well as for inverse problems. We obtain reasonably accurate solutions for such cases as well without the need to change the NSFnets and at the same computational cost as in the forward well-posed problems. As a result, we also present a simple example of transfer learning that will aid in accelerating the training of NSFnets for different parameter settings.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

The estimation of Poisson’s ratio by time-averaging and Cornu’s method for isotropic beams

Prior research suggests that direct static (e.g., uniaxial testing) and dynamic (e.g., ultrasonic wave propagation analysis) measurements differ in the estimation of Poisson’s ratio because anisotropies and heterogeneities in the sample material affect the two types of tests differently. Even assuming isotropic and homogeneous material properties, prior research further suggests that discrepancies between static/dynamic test results will exist because the error of the diagnostic techniques for the measurand are inherently different. Finally, thermodynamic effects are not present in static tests but can significantly affect dynamic test results. Given the potential for all these variables to produce discrepancies, it would be helpful to have the measurement of Poisson’s ratio obtainable from the same theory and experimental measurements by either static or dynamic testing methods. Our finite element calculations show that by combining time-averaged scanning digital holography with Cornu’s method, it is theoretically possible to estimate the effective Poisson’s ratio from the anticlastic contours at the antinode of the first out-of-plane bending mode shape. This is true regardless of frequency and therefore applicable for both static and dynamic measurements. Our results show that the estimate of Poisson’s ratio by Cornu’s method using data from simulations of mode shapes approaches the true value of Poisson’s ratio. Additionally, our research suggests that beam geometry and boundary conditions are fundamental factors limiting the convergence of the estimate of Poisson’s ratio to the true value of Poisson’s ratio regardless of performing a static or dynamic test.

42 ENGINEERING↗

NASA NTRSDate not supplied

A Parallel Symmetric Successive Overrelaxation Method for OVERFLOW

The block Jacobi symmetric successive overrelaxation (SSOR) algorithm has been reformulated as a parallelized algorithm for the OVERFLOWstructured, overset grid, computational fluid dynamics flow solver. Simple changes to the flow solver required to implement the algorithm are discussed. A series of test cases are presented that demonstrate how the addition of implicit overset boundaries has improved the robustness and nonlinear convergence characteristics of the flow solver.

Computational Fluid Dynamics↗

DOE OSTI2021

Segregation competition and complexion coexistence within a polycrystalline grain boundary network

Interfacial segregation can stabilize grain structures and even lead to grain boundary complexion transitions. However, understanding of the complexity of such phenomena in polycrystalline materials is limited, as most studies focus on bicrystal geometries. In this work, we investigate interfacial segregation and subsequent complexion transitions in polycrystalline Cu-Zr alloys using hybrid Monte Carlo/molecular dynamics simulations. No significant change in the grain size or structure is observed upon Zr dopant addition to a pure Cu polycrystal at moderate temperature, where grain boundary segregation is the dominant behavior. Segregation within the boundary network is inhomogeneous, with some boundaries having local concentrations that are an order of magnitude larger than the global value and others having almost no segregation, and changes to physical parameters such as boundary free volume and energy are found to correlate with dopant concentration. Further, another alloy sample is investigated at a higher temperature to probe the occurrence of widespread transitions in interfacial structure, where a significant fraction of the originally ordered boundaries transition to amorphous complexions, demonstrating the coexistence of multiple complexion types, each with their own distribution of boundary chemical composition. Overall, this work highlights that interfacial segregation and complexion structure can be diverse in a polycrystalline network. Here, the findings shown here complement existing computational and experimental studies of individual interfaces and help pave the way for unraveling the complexity of interfacial structure in realistic microstructures.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Interstitial hydrogen enhances the mobility of some grain boundaries in tungsten

Segregation of interstitials at a grain boundary (GB) is known to generally lower its mobility. This phenomenon, called 'solute-drag', has important ramifications on the process of recrystallization and microstructural evolution. Here, we present predictions from molecular dynamics (MD) simulations which demonstrate that interstitial hydrogen in tungsten can in fact increase the mobility of some GBs which exhibit shear coupling. Assuming a disconnection-based mechanism, activation energies and pre-factors for disconnection nucleation are predicted from simulations of shear-coupled motion. In GBs where enhanced mobility is predicted, interstitial H reduces both the activation energy and the pre-factor for disconnection nucleation, thus effectively increasing the mobility. For GBs with diminished mobility, MD predicts that presence of interstitial H reduces the pre-factor and, in some cases, increases the activation energy. The reduction in the activation energy inferred from MD simulations are confirmed by nudged elastic band calculations. Temperature-dependent structural transitions are observed for some GBs, and the effect of interstitial H is found to change with the changes in structure. The effect of interstitial H is predicted to be complex and highly variable, providing some plausible explanations for experimental observations on the recrystallization of tungsten in presence of H-loaded plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1990

Mantle dynamics and geodesy

Both completed work and work that is still in progress are presented. The completed work presented includes: (1) core-mantle boundary topography; (2) absolute value for mantle viscosity; (3) code development; (4) lateral heterogeneity of subduction zone rheology; and (5) planning for the Coolfront meeting. The work presented that is still in progress includes: (1) geoid anomalies for a chemically stratified mantle; and (2) geoid anomalies with lateral variations in viscosity.

Albee, Arden↗

NASA NTRS1991

Probabilistic Structural Analysis Methods (PSAM) for select space propulsion system components

The fourth year of technical developments on the Numerical Evaluation of Stochastic Structures Under Stress (NESSUS) system for Probabilistic Structural Analysis Methods is summarized. The effort focused on the continued expansion of the Probabilistic Finite Element Method (PFEM) code, the implementation of the Probabilistic Boundary Element Method (PBEM), and the implementation of the Probabilistic Approximate Methods (PAppM) code. The principal focus for the PFEM code is the addition of a multilevel structural dynamics capability. The strategy includes probabilistic loads, treatment of material, geometry uncertainty, and full probabilistic variables. Enhancements are included for the Fast Probability Integration (FPI) algorithms and the addition of Monte Carlo simulation as an alternate. Work on the expert system and boundary element developments continues. The enhanced capability in the computer codes is validated by applications to a turbine blade and to an oxidizer duct.

Source record↗

DOE OSTI2026

High-Resolution WRF-Based Downscaling of Earth System Model Projections for Energy Applications across CONUS

Evaluating energy resources under future scenarios requires meteorological information that adequately resolves regional-scale variability and is suitable for regional energy system studies. Although Earth system model (ESM) outputs provide essential large-scale context, their coarse resolution and inherent biases limit direct use in energy system applications. This work presents a high-resolution dynamical downscaling framework using the Weather Research and Forecasting (WRF) model to generate energy-relevant regional fields for future scenarios over the contiguous United States (CONUS). The framework first identifies an optimal WRF configuration through sensitivity experiments, then evaluates raw and bias-corrected ESM initial and boundary conditions, with soil moisture and soil temperature bias correction implemented as an integral component of the bias-corrected ESM atmospheric forcing prior to WRF dynamical downscaling to improve land-atmosphere interactions. Simulations performed at 4-km resolution show that uncorrected ESM forcing leads to systematically dry and cold soil states, which propagate into elevated near-surface air temperature and solar irradiance biases, particularly during summer for the period 2000-2014. Incorporating bias-corrected atmospheric forcing together with soil state bias correction substantially reduces these errors and improves the representation of surface energy processes in WRF simulations. The results highlight the importance of bias-aware initialization strategies in high-resolution dynamical downscaling for future energy system analysis and planning.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS1997

Experimental Investigation of Unsteady Shock Wave Turbulent Boundary Layer Interactions About a Blunt Fin

A series of experiments were performed to investigate the effects of Mach number variation on the characteristics of the unsteady shock wave/turbulent boundary layer interaction generated by a blunt fin. A single blunt fin hemicylindrical leading edge diameter size was used in all of the experiments which covered the Mach number range from 2.0 to 5.0. The measurements in this investigation included surface flow visualization, static and dynamic pressure measurements, both on centerline and off-centerline of the blunt fin axis. Surface flow visualization and static pressure measurements showed that the spatial extent of the shock wave/turbulent boundary layer interaction increased with increasing Mach number. The maximum static pressure, normalized by the incoming static pressure, measured at the peak location in the separated flow region ahead of the blunt fin was found to increase with increasing Mach number. The mean and standard deviations of the fluctuating pressure signals from the dynamic pressure transducers were found to collapse to self-similar distributions as a function of the distance perpendicular to the separation line. The standard deviation of the pressure signals showed initial peaked distribution, with the maximum standard deviation point corresponding to the location of the separation line at Mach number 3.0 to 5.0. At Mach 2.0 the maximum standard deviation point was found to occur significantly upstream of the separation line. The intermittency distributions of the separation shock wave motion were found to be self-similar profiles for all Mach numbers. The intermittent region length was found to increase with Mach number and decrease with interaction sweepback angle. For Mach numbers 3.0 to 5.0 the separation line was found to correspond to high intermittencies or equivalently to the downstream locus of the separation shock wave motion. The Mach 2.0 tests, however, showed that the intermittent region occurs significantly upstream of the separation line. Power spectral densities measured in the intermittent regions were found to have self-similar frequency distributions when compared as functions of a Strouhal number for all Mach numbers and interaction sweepback angles. The maximum zero-crossing frequencies were found to correspond with the peak frequencies in the power spectra measured in the intermittent region.

Barnhart, Paul J.↗