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At least 91 records · Page 5

Efforts to stabilize composite localization elements

Localization finite elements seek to provide a robust framework for modeling ductile failure. They utilize the same constitutive model as the bulk material through the introduction of a length scale in a specialized deformation gradient that regularizes displacement discontinuity. Similar to many other elements, localization elements exhibit locking and associated pressure oscillations under incompressible plastic flow, which is a critical issue when attempting to model pressure-driven damage evolution. These issues can be drastically improved through what are essentially reduced integration techniques for the Jacobian and pressure, but there seem to be pressure-related instabilities that persist and are specific to localization elements. This memo summarizes recent efforts to mitigate and understand this problem, mostly for the 12-node composite wedge localization element in particular. At this point, it remains unclear whether the pressure fields within any localization element can be sufficiently stabilized in order to properly model failures that include softening or fracture.

36 MATERIALS SCIENCE↗

Multi‐scale simulation of rock compaction through breakage models with microstructure evolution

Abstract. Regional subsidence due to fluid depletion includes the interaction among multiple physical processes. Specifically, rock compaction is governed by coupled hydro-mechanical feedbacks involving fluid flow, effective stress change and pore collapse. Although poroelastic models are often used to explain the delay between depletion and subsidence, recent evidence indicates that inelastic effects could alter the rock microstructure, thus exacerbating coupling effects. Here, a constitutive law built within the framework of Breakage Mechanics is proposed to account for the inherent connection between rock microstructure, hydraulic conductivity, and pore compaction. Furthermore, it is embedded into a 1-D hydromechanical coupled finite element analysis (FEA) to explore the effects of micro-structure rearrangement on the development of reservoir compaction. Numerical examples with the proposed model are compared with simulations under constant hydraulic conductivity to illustrate the model capability to capture the non-linear processes of reservoir compaction induced by fluid depletion.

Buscarnera, Giuseppe↗

Accelerating multilevel Markov Chain Monte Carlo using machine learning models

Here, this work presents an efficient approach for accelerating multilevel Markov Chain Monte Carlo (MCMC) sampling for large-scale problems using low-fidelity machine learning models. While conventional techniques for large-scale Bayesian inference often substitute computationally expensive high-fidelity models with machine learning models, thereby introducing approximation errors, our approach offers a computationally efficient alternative by augmenting high-fidelity models with low-fidelity ones within a hierarchical framework. The multilevel approach utilizes the low-fidelity machine learning model (MLM) for inexpensive evaluation of proposed samples thereby improving the acceptance of samples by the high-fidelity model. The hierarchy in our multilevel algorithm is derived from geometric multigrid hierarchy. We utilize an MLM to accelerate the coarse level sampling. Training machine learning model for the coarsest level significantly reduces the computational cost associated with generating training data and training the model. We present an MCMC algorithm to accelerate the coarsest level sampling using MLM and account for the approximation error introduced. We provide theoretical proofs of detailed balance and demonstrate that our multilevel approach constitutes a consistent MCMC algorithm. Additionally, we derive the expression for cost reduction due to machine learning model to facilitate cost analysis of the hierarchical sampling algorithm. Our technique is demonstrated on a standard benchmark inference problem in groundwater flow, where we estimate the probability density of a quantity of interest using a four-level MCMC algorithm. Our proposed algorithm accelerates multilevel sampling by a factor of two while achieving similar accuracy compared to sampling using the standard multilevel algorithm.

97 MATHEMATICS AND COMPUTING↗

Moisture‐Budget Drivers of Global Projections of Meteorological Drought From Multiple GCM Large Ensembles

Future projections of global meteorological drought are evaluated in the Multi‐Model Large Ensemble Archive, including an evaluation of the atmospheric moisture budget, conditioned on drought years. Drought is defined as 5‐year running‐mean annual precipitation below some threshold, for example, 10th percentile. Drought increases in frequency over the subtropics, in addition to certain tropical regions, consistent with previous studies. Here, the moisture‐budget decomposition allows drought to be defined as mean‐flow, eddy, or feedback droughts, depending on which term in the equation contributes the largest negative interannual anomaly. In the historical climate, mean‐flow droughts constitute most droughts at low latitudes; eddy droughts are equally common at higher latitudes; feedback droughts (i.e., droughts exacerbated by land–atmosphere feedbacks) constitute almost all droughts in water‐limited subtropical/Mediterranean regions. The future drought increases are predominantly due to increases in feedback droughts in regions where these droughts are common historically but also over the Amazon. However, over most Mediterranean‐type regions mean‐flow droughts are also large contributors, resulting from dynamics. Eddy droughts also contribute to future increases along the equatorward flanks of historical eddy‐driven jets, likely reflecting poleward shifts therein. Model uncertainty is particularly large over the Amazon and Australia, a reflection of model diversity in processes associated with land‐atmosphere interaction. Based on these results, an availability of 3‐D atmospheric data from a wider swath of global climate model large ensembles could help constrain global drought projections based on the representation of drought mechanisms in the historical climate.

54 ENVIRONMENTAL SCIENCES↗

2024 Second Half Semi Annual Report: Modeling plasticity-mediated flow in metals with pressurized cavities

The objective is to better predict the bulk-scale mechanical behavior of porous metals that have over pressurized cavities (e.g., irradiated metals with helium bubbles) by quantifying the complex coupling among cavity aspects (e.g., size distribution, inhomogeneous overpressure values, spatial arrangement) and metal properties (e.g., rate-dependency, crystallographic lattice). This requires up-scaling local mechanical fields from the single crystal scale and will be accomplished using a homogenization approach that combines full-field numerical simulations, analytical formalisms, and physics-informed machine learning to produce symbolically-defined constitutive equations (e.g., gauge functions). These equations will satisfy the objective because they enable computationally efficient predictions that approach the accuracy of computationally expensive full-field numerical simulations, abide by theoretical requirements (e.g., conservation of energy, work conjugacy), and retain the transparency of analytical models.

36 MATERIALS SCIENCE↗

Modeling Functional Organic Chemistry in Arctic Rivers: An Idealized Siberian System

Rivers of the Arctic will become ever more important for the global climate, since they carry a majority of continental dissolved organic carbon flux into the rapidly changing polar ocean. Aqueous organics comprise a wide array of functional groups, several of which are likely to impact coastal and open water biophysical properties. Light attenuation, interfacial films, aerosol formation, gas release and momentum exchange can all be cited. We performed Lagrangian kinetic modeling for the evolution of riverine organic chemistry as the molecules in question make their way from the highlands to Arctic outlets. Classes as diverse as the proteins, sugars, lipids, re-condensates, humics, bio-tracers and small volatiles are all included. Our reduced framework constitutes an idealized northward flow driving a major hydrological discharge rate and primarily representing the Russian Lena. Mountainous, high solute and tundra sources are all simulated, and they meet up at several points between soil and delta process reactors. Turnover rates are parameterized beginning with extrapolated coastal values imposed along a limited tributary network, with connections between different terrestrial sub-ecologies. Temporal variation of our total dissolved matter most closely resembles the observations when we focus on the restricted removal and low initial carbon loads, suggesting relatively slow transformation along the water course. Thus, channel combinations and mixing must play a dominant role. Nevertheless, microbial and photochemical losses help determine the final concentrations for most species. Chemical evolution is distinct for the various functionalities, with special contributions from pre- and post-reactivity in soil and delta waters. Several functions are combined linearly to represent the collective chromophoric dissolved matter, characterized here by its absorption. Tributaries carry the signature of lignin phenols to segregate tundra versus taiga sources, and special attention is paid to the early then marine behaviors of low molecular weight volatiles. Heteropolycondensates comprise the largest percentage of reactive carbon in our simulations due to recombination/accumulation, and they tend to be preeminent at the mouth. Outlet concentrations of individual structures such as amino acids and absorbers lie above threshold values for biophysical influence, on the monolayer and light attenuation. The extent of coastal spreading is examined through targeted regional box modeling, relying on salinity and color for calibration. In some cases, plumes reach the scale of peripheral arctic seas, and amplification is expected during upcoming decades. Conclusions are mapped from the Lena to other boreal discharges, and future research questions are outlined regarding the bonding type versus mass release as permafrost degrades. Dynamic aqueous organic coupling is recommended for polar system models, from headwaters to coastal diluent.

54 ENVIRONMENTAL SCIENCES↗

Observable signatures of initial state momentum anisotropies in nuclear collisions

In this work, we show that the correlation between the elliptic momentum anisotropy v 2 and the average transverse momentum [ p T ] at fixed multiplicity in small system nuclear collisions carries information on the origin of the observed momentum anisotropy. A calculation using a hybrid IP-Glasma+ music +UrQMD model that includes contributions from final state response to the initial geometry as well as initial state momentum anisotropies of the color glass condensate predicts a characteristic sign change of the correlator ρ ^ ( v 2 2 , [ p T ] ) as a function of charged particle multiplicity in p + Au and d + Au collisions at s = 200 GeV , and p + Pb collisions at s = 5.02 TeV . This sign change is absent in calculations without initial state momentum anisotropies. The model further predicts a qualitative difference between the centrality dependence of ρ ^ ( v 2 2 , [ p T ] ) in Au + Au collisions at s = 200 GeV and Pb + Pb collisions at s = 5.02 TeV , with only the latter showing a sign change in peripheral events. Predictions for O + O collisions at different collision energy show a similar behavior. Experimental observation of these distinct qualitative features of ρ ^ ( v 2 2 , [ p T ] ) in small and large systems would constitute strong evidence for the presence and importance of initial state momentum anisotropies predicted by the color glass condensate effective theory.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Modeling and Analysis of Wind Turbine Wake Vortex Evolution Due to Time-Constant Spatial Variations in Atmospheric Flow

Modern utility-scale wind turbines are evolving toward larger, lighter, and more flexible designs to meet the growing demand for renewable energy while minimizing logistical costs. However, these advancements in lightweight design result in heightened aeroelastic sensitivity, leading to complex interactions which affect the rotor’s capacity to withstand aerodynamic loading and the cascading effects that manifest in the wake’s vortex-structure evolution under variable atmospheric conditions. In this paper, we analyze the influence of stream-wise fluctuating atmospheric flow conditions on wind turbines with large, flexible rotors through simulations of the National Rotor Testbed (NRT) turbine, located at Sandia National Labs’ Scaled Wind Farm Technology (SWiFT) facility in Lubbock, Texas. The Common Ordinary Differential Equation Framework (CODEF) modeling suite is used to simulate wind turbine aeroelastic oscillatory behavior and wind farm vortex–wake interactions for a range of conditions with spatially variant atmospheric flow. CODEF solutions for turbine operation in wind conditions featuring only one parameter fluctuation are compared to wind conditions with several wind parameter variations in combination. By isolating individual inflow variations and comparing them to multi-parameter scenarios, we determine the contributions of each atmospheric factor to rotor dynamics, wake evolution, and downstream wind farm interactions. The purpose of this paper is to analyze the effects of spatial variations in atmospheric flow on the topological evolution of wind turbine vortex wakes, which constitutes a gap in the current understanding of wind turbine wake dynamics. The insights gained from this study are particularly valuable for the development of wind farm control strategies aimed at mitigating the adverse effects of wake interactions, enhancing energy capture, and improving the overall stability of wind farm operations. With these insights, we aim to contribute to the development of modeling and simulation tools to optimize utility-scale wind power plants operating in diverse atmospheric environments.

Farrell, Alayna (ORCID:000000023555720X)↗

Interparticle Characterization of Mechanical Biomass Particle-Particle and Particle-Wall Interactions

The biomass materials industry faces significant challenges in managing material variability and its impact on storage and handling systems. Physical properties such as moisture content, particle size, and density fluctuate considerably, leading to operational issues like bridging and ratholing that disrupt material flow. These variations create a complex cascade effect throughout the process chain, affecting transportation, storage, and conversion processes. The economic consequences of this variability manifest in increased operational costs, maintenance requirements, and system downtime. Environmental factors further complicate the situation, as weather conditions and seasonal availability influence material properties and system performance. Engineers employ specialized equipment design, material characterization protocols, and pre-processing steps like size reduction and homogenization to address these challenges. A critical knowledge gap exists between continuous-level constitutive models and particle-scale behavior. This project developed a novel device to quantify interparticle mechanics between biomass particles, measuring friction and adhesion forces between particles and wall materials. The research focused on corn stover and southern pine forest residue, creating a comprehensive database of particle interactions. This breakthrough enables direct application in particle-based computational modeling, advancing the field's understanding of biomass handling characteristics and supporting the development of more reliable and efficient storage and handling systems. The project's outcomes contribute significantly to understanding biomass's mechanical and flow characteristics, particularly how variability at the particle level affects larger-scale handling operations. This knowledge is crucial for engineering feedstock supply systems that consistently meet quality and cost specifications for various conversion processes. The innovative experimental setup developed through this research represents a significant advancement in biomass characterization methodology. Providing precise measurements of particle-level interactions establishes a foundation for more accurate predictive modeling of bulk material behavior. This enhanced understanding of fundamental particle mechanics enables engineers to anticipate better and address handling challenges before they manifest in full-scale operations. This research opens new avenues for optimizing biomass handling systems through data-driven design approaches. The comprehensive database of particle interactions serves as a valuable resource for future research and development efforts, potentially leading to more efficient and cost-effective biomass processing solutions. This advancement in particle-level mechanics could revolutionize how biomass handling systems are designed and operated, contributing to more sustainable and reliable renewable energy production.

09 BIOMASS FUELS↗

Modeling the viscoplastic behavior of a semicrystalline polymer

In this study, a complex constitutive relation is identified using inverse modeling with the nominal mechanical response as sole experimental input. The methodology is illustrated for a semicrystalline thermoplastic in the presence of strain localization at finite deformations. The experimental database includes cylindrical tensile bars, compression pins and round notched bars loaded at strain rates spanning up to five decades and temperatures below and above T g . The data is organized into a calibration set and a validation set. The response of tensile specimens is determined using finite element analyses and a two-phase constitutive relation for semicrystalline polymers that accounts for temperature- and rate-sensitive plastic flow, pressure-sensitivity, small-strain softening and large-strain orientational hardening of the amorphous phase, along with the evolution of crystallinity. The large number of constitutive parameters is identified using an optimization tool coupled with the finite element solver and the calibration set from experiments. The methodology is shown to be successful in predicting the response of round notched bars and replicating the effects of temperature and strain rate on the severity of necking in tensile bars. The proposed model identification strategy is both simple and effective in comparison with other elaborate methods that attempt to access intrinsic behavior directly from high-fidelity experimental measurements.

36 MATERIALS SCIENCE↗

A phase-field fracture formulation for generalized standard materials: The interplay between thermomechanics and damage

Accurately modeling fracture of ductile materials poses open challenges in the field of computational mechanics due to the multiphysics nature of their failure processes. Integrating the interplay between thermodynamics and damage into ductile fracture models is vital for predicting critical failure modes. Here, in this paper, we develop a versatile phase-field (PF) framework for modeling ductile fracture, taking into account finite-strain elasto-plasticity. The framework stems from a variational formulation of constitutive relations for generalized standard materials (GSMs), whose response is described by a Helmholtz free energy and a dissipation pseudo-potential. Its variational structure is based on a minimum principle for a functional that expresses the sum of power densities for reversible and irreversible processes. By minimizing this functional with a constraint on a von Mises yield function, we derive the evolution equation for the equivalent plastic strain and an associative flow rule. This constrained optimization problem is analytically solved for a wide class of thermo-viscoplasticity models. The key innovations of the current work include (i) a cubic plastic degradation function that accounts for a non-vanishing damage-dependent yield stress, (ii) closed-form expressions of the Helmholtz free energy and dissipation pseudo-potential for three thermo-viscoplasticity models, (iii) an extended Johnson–Cook plasticity model with a nonlinear hardening law, and (iv) a plastic work heat source that depends on the plastic degradation function and a variable Taylor–Quinney (TQ) coefficient. The capabilities of the proposed framework are tested with the aid of four ductile fracture problems, including the Sandia Fracture Challenge. In each of these problems, we examine the evolution of relevant field variables such as the PF order parameter, the equivalent plastic strain, the temperature, and the internal power dissipation density, in addition to the overall structural response quantified by the force–displacement curve. These numerical studies demonstrate that the proposed framework effectively represents ductile fracture, yielding computational results that exhibit good agreement with experimental data.

36 MATERIALS SCIENCE↗

A constitutive model for sheared dense suspensions of rough particles

In a concentrated suspension, particles come into contact due to the presence of asperities on their surfaces. As a result, the contact forces and interparticle friction become one of the important factors governing the rheology of rigid particle suspensions at high concentrations. We show that a load-dependent friction model can be used to reproduce the experimentally observed shear thickening [ST—continuous and discontinuous (DST)] behavior with an increase in the asperity size. Increasing the particle surface roughness size leads to a decrease in the critical shear rate above which shear-thickening takes place, a reduction in the critical volume fraction for DST and an increase in the viscosity jump across non-shear-thickened to shear-thickened regime. In this paper, we propose a constitutive model to quantify the effect of increasing the roughness size on the rheology of dense ST suspensions as well as on the critical shear rate for ST and the critical volume fraction for DST. We fit this model to our simulation data for stress controlled shear flow of dense rough particle suspensions. Once the fitting is complete, these equations are used to predict exact volume fractions and shear stress values for transitions between three regimes on the shear stress-shear rate flow state diagram for different roughness values. Furthermore, the results of this study can be used to tune the particle surface roughness for manipulating the dense suspension rheology according to different applications.

42 ENGINEERING↗

DualSPHysics-INL

Funded by the DOE's Bioenergy Technology Office through the Feedstock-Conversion Interface Consortium, INL researchers developed this code to model biomass freestock flow in various handling equipment, such as hoppers and augers. Built on top of an existing open-source code DualSPHysics (https://dual.sphysics.org/) , the enrichment includes modification of the mass conservation equation that switching tracking density to void ratio, adding a hypoplastic constitutive law to better capture the flow physics of this type of material and implementing a novel boundary condition that can handle the dynamic contact between material and equipment. All implementation were realized via Nvidia CUDA, so GPU accelaration can be leveraged to signifiantly speed up the computational process.

Jin, Wencheng [Idaho National Laboratory (INL), Id↗

Variational encoder geostatistical analysis (VEGAS) with an application to large scale riverine bathymetry

Estimation of riverbed profiles, also known as bathymetry, plays a vital role in many applications, such as safe and efficient inland navigation, prediction of bank erosion, land subsidence, and flood risk management. The high cost and complex logistics of direct bathymetry surveys, i.e, depth imaging, have encouraged the use of indirect measurements such as surface flow velocities. However, estimating high-resolution bathymetry from indirect measurements is an inverse problem that can be computationally challenging. Here, we propose a reduced-order model (ROM) based approach that utilizes a variational autoencoder (VAE), a type of deep neural network with a narrow layer in the middle, to compress bathymetry and flow velocity information and accelerate bathymetry inverse problems from flow velocity measurements. In our application, the shallow-water equations (SWE) with appropriate boundary conditions (BCs), e.g., the discharge and/or the free surface elevation, constitute the forward problem, to predict flow velocity. Then, ROMs of the SWEs are constructed on a nonlinear manifold of low dimensionality through a variational encoder and the bathymetry inversion problem is derived on the low-dimensional latent space in a Hierarchical Bayesian setting. Further, the reformulation allows variational inference with a small number (e.g., $\mathscr{O}$ (100) of ROM runs and efficient uncertainty quantification. We have tested our inversion approach on a one-mile reach of the Savannah River, GA, USA. Once the neural network is trained (offline stage), the proposed technique can perform the inversion operation orders of magnitude faster than traditional inversion methods that are commonly based on linear projections, such as principal component analysis (PCA), or the principal component geostatistical approach (PCGA). Furthermore, tests show that the algorithm can estimate the bathymetry with good accuracy even with sparse flow velocity measurements.

54 ENVIRONMENTAL SCIENCES↗

Time-Lapse Gravity Monitoring of CO2 Migration Based on Numerical Modeling of a Faulted Storage Complex

In this study, the performance of both surface and borehole time-lapse gravity monitoring to detect CO2 leakage from a carbon storage site is evaluated. Several hypothetical scenarios of CO2 migration in a leaky fault, and thief zones at different depths at the Kimberlina site (California, USA) constitute the basis of the approach. The CO2 displacement is simulated using the TOUGH2 simulator applied to a detailed geological model of the site. The gravity responses to these CO2 plumes are simulated using forward modeling with sensors at ground surface and in vertical boreholes. Results of inversion on one scenario are also presented. The surface-based gravity responses obtained for the different leakage scenarios demonstrate that leakage can be detected at the surface in all the scenarios but the time to detection is highly variable (10 to 40 years) and dependent on the detection threshold considered. Borehole measurements of the vertical component of gravity provide excellent constrains in depth when they are located in proximity of the density anomaly associated with the presence of CO2, thus discriminating multiple leaks in different thief zones. Joint inversion of surface and borehole data can bring valuable information of the occurrence of leakages and their importance by providing a reasonable estimate of mass of displaced fluids. This study demonstrates the importance of combining multiphase flow simulations with gravity modeling in order to define if and when gravity monitoring would be applicable at a given storage site.

Time-lapse gravity monitoring, leak detection, CCS↗

The Impact of Wettability on the Co-moving Velocity of Two-Fluid Flow in Porous Media

Abstract The impact of wettability on the co-moving velocity of two-fluid flow in porous media is analyzed herein. The co-moving velocity, developed by Roy et al. (Front Phys 8:4, 2022), is a novel representation of the flow behavior of two fluids through porous media. Our study aims to better understand the behavior of the co-moving velocity by analyzing simulation data under various wetting conditions. We analyzed 46 relative permeability curves based on the Lattice–Boltzmann color fluid model and two experimentally determined relative permeability curves. The analysis of the relative permeability data followed the methodology proposed by Roy et al. (Front Phys 8:4, 2022) to reconstruct a constitutive equation for the co-moving velocity. Surprisingly, the coefficients of the constitutive equation were found to be nearly the same for all wetting conditions. On the basis of these results, a simple approach was proposed to reconstruct the relative permeability of the oil phase using only the co-moving velocity relationship and the relative permeability of the water phase. This proposed method provides new information on the interdependence of the relative permeability curves, which has implications for the history matching of production data and the solution of the associated inverse problem. The research findings contribute to a better understanding of the impact of wettability on fluid flow in porous media and provide a practical approach for estimating relative permeability based on the co-moving velocity relationship, which has never been shown before.

Engineering↗

Enhanced Resistance Pines for Improved Renewable Biofuel and Chemical Production (Technical Report)

We completed phenotyping constitutive and inducible oleoresin flow across two seasons, constitutive resin canal number and density and wood terpene content in our ADEPT2 and CCLONES populations. We completed genetic association between 19 oleoresin phenotypes and a total of 523,192 SNP markers from ADEPT2 and 13,883 SNP markers in CCLONES using four mixed linear models. A total of 293 significant SNPs (FDR = 0.20) were identified. We used the MENTOR tool to mine mechanistic connections from a multiplex network constructed from poplar multi-omic data to construct a conceptual model for a subset of these significant SNPs. Our model contains 6 transcriptional regulators in addition to 3 monoterpene synthases. To generate more lines of evidence for these significant SNPs, we completed a time course RNAseq experiment after inducing vascular zone cells to differentiate into new resin canals with a methyl jasmonate treatment, a single nuclei RNAseq that identified differentiating resin canal epithelial cells and are completing analysis for a QTL study in a hybrid pine population. The time course identified 4634 significantly down and 1890 significantly up regulated transcripts after treatment with methyl jasmonate, an inducer of new resin canal formation in the vascular cambial meristem. To analyze this large set of differentially regulated genes, we created a predictive expression network and analyzed it with random walk restart using 6 seed genes coding for transcription factors regulating xylem differentiation in poplar. Of the top ranked 200 transcripts, 119 transcripts were significant differentially expressed supporting these transcripts as potential candidates regulating resin canal formation. Analysis of single nuclei sequencing of shoot tips that contain differentiating resin canals, identified 10 clusters. One cluster was highly enriched in transcripts coding for 9 of the enzymes in the MEP pathway 3 prenyl synthetases, and 3 monoterpene synthases strongly suggesting that this cluster represents resin canal epithelial cells. We are mining the additional transcripts to create a trajectory analysis. In summary, we have identified > 10 novel genes that are strongly supported candidates for further analysis in breeding lines and for genetic engineering over- and under- expressing lines to increase wood terpene content to improve resistance to insect and fungal pathogens while simultaneously increasing terpene supplies for renewable chemicals and biofuels.

59 BASIC BIOLOGICAL SCIENCES↗