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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Covalently integrated silica nanoparticles in poly(ethylene glycol)-based acrylate resins: thermomechanical, swelling, and morphological behavior

Nanocomposites integrate functional nanofillers into viscoelastic matrices for electronics, lightweight structural materials, and tissue engineering. Herein, the effect of methacrylate-functionalized (MA-SiO 2 ) and vinyl-functionalized (V-SiO 2 ) silica nanoparticles on the thermal, mechanical, physical, and morphological characteristics of poly(ethylene glycol) (PEG) nanocomposites was investigated. The gel fraction of V-SiO 2 composites decreases upon addition of 3.8 wt% but increases with further addition (>7.4 wt%) until it reaches a plateau at 10.7 wt%. The MA-SiO 2 induced no significant changes in gel fraction and both V-SiO 2 and MA-SiO 2 nanoparticles had a negligible impact on the nanocomposite glass transition temperature and water absorption. The Young's modulus and ultimate compressive stress increased with increasing nanoparticle concentration for both nanoparticles. Due to the higher crosslink density, MA-SiO 2 composites reached a maximum mechanical stress at a concentration of 7.4 wt%, while V-SiO 2 composites reached a maximum at a concentration of 10.7 wt%. Scanning electron microscopy, transmission electron microscopy, and small-angle X-ray scattering revealed a bimodal size distribution for V-SiO 2 and a monomodal size distribution for MA-SiO 2 . Although aggregates were observed for both nanoparticle surface treatments, V-SiO 2 dispersion was poor while MA-SiO 2 were generally well-dispersed. Finally, these findings lay the framework for silica nanofillers in PEG-based nanocomposites for advanced manufacturing applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Manipulating Retained Austenite Fraction and Stability With Controlled Chemical Heterogeneities in Q&P Steels

Advanced high-strength steels go through complex heat treatment processes with the goal of retaining austenite to enhance the mechanical properties. Martensite start temperature predictions are generally based on bulk composition when designing heat treatments, so compositional heterogeneities are not considered. Here, the effects of compositional heterogeneities on retained austenite fractions in a quenching and partitioning steel are investigated. In conclusion, the results show that Mn banding from solidification can be used to change retained austenite fractions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Comparison of Shape Optimization Methods for Heat Exchanger Fins Using Computational Fluid Dynamics

Inverse design techniques are one way to leverage advances in 3D printing, artificial intelligence, and computational resources to achieve increased performance of heat exchangers. Two optimization techniques (genetic algorithm and particle swarm) and three geometry representations (binary level set, composite Bézier, and free form deformation) are used to increase the heat transfer and reduce the pressure drop of a heat exchanger fin. After running 210,810 OpenFOAM simulations, results indicate that a significant performance increase of the fin can be realized in less than 48 hrs, allowing for such a process to be integrated in traditional design processes. The best design increased the performance of the objective function, compared to the baseline rectangular geometry by 75%. A custom distributed infrastructure was built, allowing for all methods to reach 95% of the final objective values in a little over 4 hrs, handling 1674 OpenFoam simulations per hour.

42 ENGINEERING↗
DOE OSTI2023

Writing the Programs of Programmable Catalysis

It has long been known that non-steady state and periodic catalytic reactor operation in terms of temperature, pressure, and composition can lead to higher overall productivity and/or product selectivity than the best steady operation. Recently, the emergence of catalysts whose intrinsic properties can be made to oscillate with time, introduces advanced forcing capabilities that can be “programmed” into the catalysts to broaden the scope and applicability of periodic operation to surface chemistry. In this work, an algorithmic approach is implemented to significantly accelerate the discovery and optimization of periodic steady states of catalytic reactors. Decomposition of complex dynamics into fundamental mechanistic fast–slow steps is seen to improve conceptual understanding of the relationship between binding energy oscillation protocols and overall catalytic rates. Finding structured forcing protocols, optimally tailored to the multiple time scales of a given individual mechanism, requires an efficient search of high-dimensional parameter spaces. Here, this is enabled here through active learning (Bayesian optimization, enhanced by our proposed Bayesian continuation). Implementation of these methods is shown to accelerate the evaluation of catalyst programs by up to several orders of magnitude. Faster screening of programmable catalysts to discover periodic steady states enables the optimization of catalytic operating protocols and thus opens the possibility for catalyst engineering based on optimal forcing programs to control rate and product selectivity, even for complex multistep catalytic mechanisms.

catalysis↗
DOE OSTI2024

Comprehensive new insights on the potential use of SiC as plasma-facing materials in future fusion reactors

Abstract The performance of silicon carbide as an alternative plasma facing material (PFM) was studied at various irradiation conditions relevant to ion energies and fluxes of a fusion reactor. This analysis involves detailed modeling of subsurface plasma/material interactions, sputtered particle transport above the surface and redeposition, and related changes in material composition and microstructure induced by steady-state and Edge Localized Mode ion fluxes. Transition of a crystalline SiC surface to semi-crystalline and amorphous phases was analyzed based on advanced modeling of DIII-D tokamak experiments where SiC was irradiated in single- and multiple- L-mode and H-mode discharges. This analysis shows that displacement damage, particle deposition/redeposition, and D accumulation on the SiC divertor surface can lead to significant microstructural changes that result in enhanced sputtering erosion in comparison with the original crystalline material. However, the resulting total net erosion rate for a full-coverage, advanced tokamak, SiC coated divertor may well be acceptably low. Moreover, the C sputtering yield from the evolved SiC surface can be seven times lower than from a pure graphite surface; this would imply significantly reduced tritium co-deposition rates in a D-T tokamak reactor, compared with a pure carbon surface. It was also determined that chemical sputtering of both C and Si should not result in any noticeable effect on the net erosion, for attached plasma regimes. Our results thus show encouraging results overall for use of SiC as a PFM in tokamaks.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Direct observation of 3D atomic packing in monatomic amorphous materials

Liquids and solids are two fundamental states of matter. Although the structure of crystalline solids has long been solved by crystallography, our understanding of the 3D atomic structure of liquids and amorphous materials remained speculative. In 1952, Frank hypothesized that icosahedral order is the prevalent atomic motif in monatomic liquids. Over the past six decades, there have been a great deal of experimental, computational and theoretical studies to understand the structure of liquids and amorphous materials. A polytetrahedral packing model was proposed to explain the 3D atomic structure of monatomic liquids and amorphous materials, in which icosahedral order is a key feature. The icosahedral order has also been found to play an important role in the structure of metallic glasses and quasicrystals. Here we advance atomic electron tomography to determine for the first time the 3D atomic positions in monatomic amorphous materials, including a Ta thin film and two Pd nanoparticles. Despite the different chemical composition and synthesis methods, we observe that pentagonal bipyramids are the most abundant atomic motifs in these amorphous materials. Contrary to the traditional understanding, the pentagonal bipyramids do not assemble full icosahedra, but are closely connected with each other to form networks that extend to medium-range scale. Our molecular dynamic simulations, coupled with experimental results, further reveal that the 3D atomic structure of monatomic liquids is similar to the experimental amorphous material. Moreover, we find that the pentagonal bipyramid networks, prevalent in monatomic liquids, rapidly grow in size and form a fraction of full icosahedra during the quench from a liquid to a metallic glass state, providing a possible new picture of structural evolution through the glass transition.

Yuan, Yakun↗
DOE OSTI2024

Melting and solidification dynamics during laser melting of reaction-based metal matrix composites uncovered by in-situ synchrotron X-ray diffraction

Laser additive manufacturing (AM) of reaction-based metal matrix composites (MMCs) involves highly complex and non-equilibrium material transformation behavior, including melting, dissolution, precipitation, and solidification. Yet, the dynamics and interplay of these phase transformation processes remain poorly understood, posing substantial challenges in identifying the microstructure formation mechanism, and predicting and controlling the microstructure in the printed parts. Here, in this study, we performed the in-situ X-ray diffraction experiment to characterize the phase evolution dynamics of the 316L + 10 vol.%TiC system during laser melting, which provides direct and quantitative insights of the complex phase reaction and evolution dynamics under rapid heating and cooling conditions relevant to additive manufacturing of reaction-based MMCs. Further in-depth thermodynamic and kinetic calculations revealed that most of the phase evolution behavior observed in the in-situ X-ray diffraction experiment cannot be solely explained by widely used equilibrium thermodynamic models, and diffusion-controlled nonequilibrium dissolution and precipitation kinetics must be considered to elucidate the complex phase evolution behavior, including incomplete TiC dissolution, and three-step TiC precipitation. The three distinct types of precipitates generate unique hierarchical TiC micro- and nanostructures, which enhances the yield strength from 513 MPa to 877 MPa by 71 %, tensile strength from 628 MPa to 1054 MPa by 68 %, and Young's modulus from 193 GPa to 221 GPa by 14 %. The findings of our research provide the knowledge foundation for the design of unique microstructures and advanced MMC materials through laser AM.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Optimization of Desalination Systems with Detailed Water Chemistry through Integration of Reaktoro in WaterTAP

Chemistry predictions are critical for an accurate estimation of performance and costs in desalination process models, which allows for the estimation of the value of new technologies and the viability of treating new water sources. Herein, we present how an implicit function formulation can be used to integrate the chemical modeling package, Reaktoro, into the techno-economic assessment and modeling platform, WaterTAP. This approach resolves the critical issues of integrating large-scale thermodynamic models and databases into equation-oriented process models while allowing more flexibility relative to previously presented surrogate-based methods. We describe how this integration into Pyomo and WaterTAP models is implemented and used through the open-source package Reaktoro-PSE . We first validate this integration approach by performing optimization on a previously presented desalination treatment train with softening and acid addition as the pretreatment steps. Then, to demonstrate the value of this approach, we extend the cost-optimization problem to include the simultaneous addition of lime and soda ash for softening, and HCl and H 2 SO 4 in the acidification steps. Finally, we were able to confirm the previously established results that were obtained by using surrogate models and demonstrate that the implicit function approach enables exploration of different feedwater compositions and a larger number of chemicals and their combinations.

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

Novel ceramic capacitors with ultrahigh energy density and efficiency (Final Technical Report)

Antiferroelectric ceramics are a special class of material that have shown great potential as the dielectric in electrical capacitors due to their high energy- and power-density. During each charge-discharge cycle, the ceramic undergoes transformation to a ferroelectric phase and resumes its antiferroelectric phase. The hysteresis associated with the transitions leads to a mediocre energy efficiency and service lifetime of antiferroelectric capacitors and, hence, their almost absence in commercial products. Under the support of this research project, we first formulated a universal lattice-compatibility theory that included electrostatic polarization energy along with elastic energy and thermal energy to understand the origin of the hysteresis in antiferroelectric oxides. Guided by this compatibility theory, we conducted high-throughput density functional theory (DFT) calculations to assess chemical modifiers and their effect on crystal structures of 400+ PbZrO 3 -based compositions. Down-selected compositions were experimentally validated for their suppressed hysteresis and higher energy efficiency. The verified low-hysteresis compositions were then expanded to an antiferroelectric ceramic library with nearly 500 new compositions (more than 1,500 samples) using high-throughput experiments involving ceramic synthesis and property screening. The large quantity of data generated (theory and experimental) in these tasks were processed by machine-learning techniques and identified trends were fed to the next iteration. In the end, we successfully discovered four compositions with near-zero hysteresis, yielding a world-record energy efficiency of 98.2% at an energy density of 3.0 J/cm 3 . Furthermore, our antiferroelectric ceramic capacitor reaches 79.5 million charge-discharge cycles lifetime, a factor of 80 enhancement over previous antiferroelectric ceramics with large hysteresis. These research accomplishments have not only met the milestones set in the SOPO, but also led to two patent filings, three journal publications (one of them was in Advanced Materials, impact factor 29.4), and nine oral presentations at various venues. Through the course of the project, three postdocs, four Ph.D. students, and one M.S. student were trained. In short, our project established a new methodology in searching next-generation functional ceramics on the fundamental side and discovered several high-efficiency antiferroelectric compositions for capacitors on the applied side. Once fabricated into the multilayer form for commercial applications, these ceramic capacitors can potentially enable the high temperature high power density DC-link capacitors that are critical for the next generation inverters in electric vehicles. The project also significantly contributed to the nation’s workforce development in the STEM fields.

36 MATERIALS SCIENCE↗
DOE OSTI2024

In situ formation of pseudohalide anions induced by humid air and light passivates formamidinium‐based halide perovskites

Abstract Metal halide perovskites based on formamidinium (FA), or FA‐rich compositions have shown great promise for high‐performance photovoltaics. A deeper understanding of the impact of ambient conditions (e.g., moisture, oxygen, and illumination) on the possible reactions of FA‐based perovskite films and their processing sensitivities has become critical for further advances toward commercialization. Herein, we investigate reactions that take place on the surface of the FA 0.7 Cs 0.3 , mixed Br/I wide bandgap perovskite thin films in the presence of humid air and ambient illumination. The treatment forms a surface layer containing O, OH, and N‐based anions. We propose the latter originates from formamidine trapped at the perovskite/oxide interface reacting further to cyanide and/or formamidinate—an understudied class of pseudohalides that bind to Pb. Optimized treatment conditions improve photoluminescence quantum yield owing to both reduced surface recombination velocity and increased bulk carrier lifetime. The corresponding perovskite solar cells also exhibit improved performance. Identifying these reactions opens possibilities for better utilizing cyanide and amidinate ligands, species that may be expected during vapor processing of FA‐based perovskites. Our work also provides new insights into the self‐healing or self‐passivating of MA‐free perovskite compositions where FA and iodide damage could be partially offset by advantageous reaction byproducts. image

14 SOLAR ENERGY↗
DOE OSTI2022

Frictional Behavior Downdip Along the Subduction Megathrust: Insights From Laboratory Experiments on Exhumed Samples at In Situ Conditions

Subduction megathrusts exhibit a spectrum of slip modes, including catastrophic earthquakes. Although the mechanical and frictional properties of materials sampled from subduction zones have been studied extensively, few datasets have been collected for compositions and at pressure and temperature conditions representative of those in situ. The Nankai subduction zone in southwest Japan is a well-studied margin, and abundant data provide an opportunity to advance our understanding of fault and earthquake physics. Here, we use samples exhumed in the Shimanto and Sanbagawa Belts on Shikoku Island of southwest Japan that represent analogs for materials along the present-day megathrust at depths of ~5–>25 km, and we shear these at their peak in situ pressure-temperature (P-T) conditions. Effective normal stresses range from 28 to 192 MPa, and temperatures from 105°C to 470°C. We used pore fluid pressures of 45–240 MPa, corresponding to fluid overpressure ratios λ of 0.65 and 0.90. Slip velocities of 0.1–100 μm/s were used, in order to focus on the nucleation of instability and earthquakes. We found predominantly velocity-strengthening (inherently stable) behavior under all conditions for λ = 0.65. For λ = 0.90, velocity-weakening behavior was observed at 350°C, with velocity-strengthening behavior at lower and higher temperatures. The rate/state frictional stability parameter (a-b) increases with slip velocity at temperatures up to ~200°C and remains constant or decreases with slip velocity at higher temperatures. Altogether, our results demonstrate the potentially important roles of both temperature and slip velocity in controlling the distribution of stress and frictional rheology along subduction thrusts.

58 GEOSCIENCES↗
DOE OSTI2021

Materials representation and transfer learning for multi-property prediction

The adoption of machine learning in materials science has rapidly transformed materials property prediction. Hurdles limiting full capitalization of recent advancements in machine learning include the limited development of methods to learn the underlying interactions of multiple elements as well as the relationships among multiple properties to facilitate property prediction in new composition spaces. To address these issues, we introduce the Hierarchical Correlation Learning for Multi-property Prediction (H-CLMP) framework that seamlessly integrates: (i) prediction using only a material's composition, (ii) learning and exploitation of correlations among target properties in multi-target regression, and (iii) leveraging training data from tangential domains via generative transfer learning. The model is demonstrated for prediction of spectral optical absorption of complex metal oxides spanning 69 three-cation metal oxide composition spaces. H-CLMP accurately predicts non-linear composition-property relationships in composition spaces for which no training data are available, which broadens the purview of machine learning to the discovery of materials with exceptional properties. This achievement results from the principled integration of latent embedding learning, property correlation learning, generative transfer learning, and attention models. The best performance is obtained using H-CLMP with transfer learning [H-CLMP(T)] wherein a generative adversarial network is trained on computational density of states data and deployed in the target domain to augment prediction of optical absorption from composition. H-CLMP(T) aggregates multiple knowledge sources with a framework that is well suited for multi-target regression across the physical sciences.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Advanced Structured Adsorbent Architectures for Transformative Carbon Dioxide Capture Performance (Final Report)

Svante is a world leader at using solid sorbents for low-cost Carbon Dioxide (CO 2 ) capture, a technology which is recognized as critical in meeting the dual mandates of energy security/reliability and the mitigation of man-made CO 2 emissions. Svante has been developing proprietary adsorbent material compositions, forming them into structured laminates, developing and optimizing process cycles, and system design for efficient capture of CO 2 from post-combustion flue gases of thermal power plants and industrial facilities. The deployment of first-generation CO 2 capture technology has been significantly hampered by high costs and energy penalties, among other barriers. Second generation CO 2 capture technologies (including the Mark I variant of Svante’s Veloxotherm™ adsorption-based technology), utilizing single adsorbent architecture, show promise for reducing the barriers to deploying CO 2 capture plants in commercially meaningful numbers. The objective of this project was to evaluate the Recipient’s transformational (Mark-II) VeloxoTherm™ Technology via the development and bench-scale testing of an advanced structured adsorbent, including novel Bi-layer, laminated adsorbent structures and segmented beds. Svante selected, synthesized, and characterized tailored solid adsorbents for computational modeling, advanced structured adsorbent development, process simulations, and dynamic bench scale (~1-10 kg/day CO 2 captured) testing using an existing single-bed VeloxoTherm™ Station (VTS) coupled with a natural gas-fired boiler. Segmented beds used the in-house, multi-bed Process Demonstration Unit (PDU) to demonstrate key performance indicators (KPIs), such as recovery, product purity, regeneration energy, and the integrated system's productivity in lifetime analysis. Segmented beds were used at a 1 tonne per day (TPD) unit at an industrial site to provide bench-scale validation of performance in an industrial setting. Svante was developing and optimizing the post-combustion CO 2 adsorption technology architectures, including the Bi-layer and segmented laminated adsorbent structure design, integrated rapid cycle temperature swing adsorption (RC-TSA) cycle, flow path architecture, and adsorbent bed construction and packaging (including gas porting) to progress towards achievement of DOE’s Transformational CO 2 Capture goals of 95% CO 2 purity and a cost of electricity at least 30% lower than a supercritical Pulverized Coal (PC) power plant with CO 2 capture, or approximately $30 per tonne of CO 2 captured ready for demonstration by 2030. The main requirements to reach the DOE target cost of carbon capture below $30/MT using Rapid-Cycling Temperature Swing Adsorption (RC-TSA) are as follows: (1) Increased capacity at different CO 2 concentrations, (2) Increased sorbents cycle life, (3) Increased O 2 resistance, and (4) Decreased steam requirement to extract 1 kg of CO 2 .

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2020

Solving Recent Challenges for Wrought Ni-Base Superalloys

This paper reviews the status of technology in design and manufacture of new wrought 21 polycrystalline Ni-base superalloys for critical engineering applications. There is a strong 22 motivation to develop new alloys that are capable of operating at higher temperatures to 23 realise improvements in thermal efficiency, which are necessary to achieve environmental 24 targets for reduced emissions of harmful green-house gases. From the aerospace sector, 25 the development of new powder metallurgy and ingot metallurgy alloys are discussed for 26 disk rotor and static applications. New compositions for powder metallurgy contain about 27 50-55% of gamma prime (γ') strengthening precipitates to ensure components operate 28 successfully at temperatures up to 788°C (1450°F). In contrast, new compositions for ingot 29 metallurgy aim to occupy a design space in temperature capability between Alloy 718 and 30 current powder alloys that are in-service, and show levels of γ' of about 30-44%. The focus 31 in developing these alloys was design for manufacturability. To complement the aerospace 32 developments, a review of work to understand the suitability of candidate alloys for multiple 33 applications in Advanced-Ultra Supercritical (AUSC) power plants has been undertaken by 34 Detrois, Jablonski and Hawk from the National Energy Technology Laboratory. In these 35 power plants, steam temperatures are required to reach 700-760°C. The common thread is 36 to develop alloys that demonstrate a combination of high temperature properties, which are 37 reliant on both the alloy composition and microstructure and can be produced readily at the 38 right price. For the AUSC applications, the emphasis is on high temperature strength, long 39 term creep life, phase stability, oxidation resistance and robust welding for fabrications. 40 Whereas for powder disk rotors in aircraft engines, the priority is enhanced resistance to 41 time dependent crack growth, phase stability and resistance to environmental damage, while 42 extending the current strength levels, which are shown by existing alloys, to higher 43 temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Implementation of low-burnup swelling focused assessment case and enhancement of FIPD-BISON integration framework

This report summarizes the activities and achievements made by Argonne National Laboratory for the Nuclear Energy Advanced Modeling and Simulation (NEAMS) BISON code metallic fuel validation and verification (V&V) project in FY2023, with a focus on the capability development and assessment case development for steady state irradiation experiments. The X423 IFR experiment assessment case, which is focused on the evaluation of low burnup swelling behavior of both binary and ternary metallic fuel, has been developed. It covers 58 fuel pins with various fuel compositions and 158 sets of post-irradiation examination (PIE) data with burnup ranging from ~0.5 at.% to ~5.0 at.%, providing a powerful tool within BISON for the calibration, evaluation, verification and validation of both existing and future metallic fuel swelling models at low burnup. Meanwhile, the X447 IFR experiment assessment case established in FY2022 was enhanced to utilize the latest advanced features in BISON, such as automatic differentiation and Mortar contact models. With such enhancements, especially the Mortar mechanical contact model with friction, BISON is now capable of predicting axial fuel growth that is consistent with experimental measurements. Additionally, during the development, gaps and potential scopes were identified and explorative efforts were made, providing insight for future works.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Advances in Binder Jet Additive Manufacturing

Binder Jetting is a powerful additive manufacturing technology due to its low cost and wide range of types of materials it can shape. The industry partner ExOne has a range of binder jet products for applications such as casting tools, composite layup tools, single-alloy metal components, and more. As such, research and development is of high interest in the area of specialized binders for each type of material, processing technology that improves reliability and quality, and materials to enhance the performance of the final parts. Thus, this work focuses on developing novel binders for sand tools and metal prints, new capabilities in multi-material printing, and build monitoring and correction. The result of this work includes a novel binder system that makes binder jet sand stronger than concrete while still being water soluble, a casting binder that is environmentally friendly and produces better surface finishes on castings, and a binder for metals that reduces the residual carbon.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Simulation of Multiphase Flow and Poromechanical Effects Around Injection Wells in CO 2 Storage Sites

In geological CO 2 storage operations, wellbore deformations and leakage pathways formations can occur around injection and abandoned wells subjected to high rates and long-term CO 2 injection. To guide engineering design and prevent CO 2 leakage risks, a full understanding of the underlying physics and robust numerical models is necessary to evaluate the response of underground formations in the near wellbore region and in the reservoir. In this study, a multi-scale and multi-physics open-source simulator (GEOS) is used to simulate multiphase flow and poromechanical deformations over time in three dimensions. The governing equations for mechanical deformations of the rock body and multiphase compositional fluid flow within the rock matrix are solved with a fully coupled finite element and finite volume approach. The Drucker–Prager model with friction hardening is applied to simulate elastoplastic deformation and a multiphase fluid model with power-law correlations for relative permeability is used to model the migration of CO 2 plume, which are coupled with numerical implicit scheme. Simulation results are verified against multiple analytical solutions for multiphase flow and wellbore problems, thus demonstrating the accuracy of this advanced simulator. In two engineering applications, here we highlight the impact of elastoplastic deformation and coupled modeling for assessing induced displacements and stress perturbations, which are more pronounced in the near wellbore regions. This work focuses on short-term processes in the vicinity of injection wells where stress evolutions, rock deformations and multiphase compositional flow and transport are simulated jointly to ensure wellbore stability and prevent damage. This fully coupled geomechanical model can simulate multiphase flow and any associated poromechanical effects within the CO 2 storage site and in the surrounding formations. Such a large-scale, long-term, multi-physics simulation model is useful in many ways: it can guide operational decisions for CO 2 injection, assess the containment potential and risks of a site, and analyze the wellbore stability and integrity during and after CO 2 injection.

58 GEOSCIENCES↗