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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Magnetic adsorbent constructed from the loading of amino functionalized Fe{sub 3}O{sub 4} on coordination complex modified polyoxometalates nanoparticle and its tetracycline adsorption removal property study

A magnetic polyoxometalates based adsorbent has been synthesized successfully through the loading of amino functionalized Fe{sub 3}O{sub 4} (NH{sub 2}-Fe{sub 3}O{sub 4}) on nanoparticle of a coordination complex modified polyoxometalates (CC/POMNP). FTIR illustrate there exist intense hydrogen bonds between NH{sub 2}-Fe{sub 3}O{sub 4} and CC/POMNP, which keep the stability of this adsorbent. At room temperature, this adsorbent exhibits ferromagnetic character with saturation magnetization of 8.19 emu g{sup −1}, which provides prerequisite for fast magnetic separation. Water treatment experiment illustrates this POM based magnetic adsorbent exhibits high adsorption capacity on tetracycline. The adsorption process can be described well with Temkin model, which illustrates the interaction between adsorbent and tetracycline plays the dominated role in tetracycline removal. The rapid, high efficient tetracycline adsorption ability suggests this POM based magnetic adsorbent exhibits promising prospect in medical and agriculture waste water purification. A magnetic polyoxometalates based adsorbent, which exhibits excellent tetracycline adsorption removal property has been synthesized through the loading of NH{sub 2}-Fe{sub 3}O{sub 4} on coordination complex modified polyoxometalates - Graphical abstract: A magnetic polyoxometalates based adsorbent, which exhibits excellent tetracycline adsorption removal property has been synthesized through the loading of NH{sub 2}-Fe{sub 3}O{sub 4} on coordination complex modified polyoxometalate. Display Omitted - Highlights: • A POM based magnetic adsorbent was fabricated through the loading of NH{sub 2}-Fe{sub 3}O{sub 4} on POM nanoparticle. • This adsorbent possesses excellent tetracycline adsorption property. • Saturation magnetization value of this adsorbent is 8.19 emug−1, which is enough for magnetic separation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Computational micromechanics model based failure criteria for chopped carbon fiber sheet molding compound composites

Chopped carbon fiber sheet molding compound has a great potential in lightweight automotive, marine, and aerospace applications. One of the most challenging tasks is to predict the failure strength of the material due to its anisotropy and heterogeneity, as well as complex stress states in real-world working conditions. In this work, a novel constitutive model of carbon fiber chip is proposed to capture the pre- and post-failure behaviors under different loading modes. On this basis, we propose a new computational micromechanics model, which is calibrated and validated by uniaxial tensile, compressive, and in-plane shear experiments. Furthermore, a set of microstructures representative volume element (RVE) models under complex loading conditions are reconstructed to understand the relationship between the microstructure characteristics and the failure envelopes. Finally, several modified versions of classical failure criteria are proposed for anisotropic materials with consideration of the fiber orientation tensor. The modified Tsai-Wu failure criterion, which shows the best accuracy among all failure criteria, is highlighted in the comparative study.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The role of pre-existing heterogeneities in materials under shock and spall

There has been a challenge for many decades to understand how heterogeneities influence the behavior of materials under shock loading, eventually leading to spall formation and failure. Experimental, analytical, and computational techniques have matured to the point where systematic studies of materials with complex microstructures under shock loading and the associated failure mechanisms are feasible. This is enabled by more accurate diagnostics as well as characterization methods. As interest in complex materials grows, understanding and predicting the role of heterogeneities in determining the dynamic behavior becomes crucial. Early computational studies, hydrocodes, in particular, historically preclude any irregularities in the form of defects and impurities in the material microstructure for the sake of simplification and to retain the hydrodynamic conservation equations. Contemporary computational methods, notably molecular dynamics simulations, can overcome this limitation by incorporating inhomogeneities albeit at a much lower length and time scale. This review discusses literature that has focused on investigating the role of various imperfections in the shock and spall behavior, emphasizing mainly heterogeneities such as second-phase particles, inclusions, and voids under both shock compression and release. Pre-existing defects are found in most engineering materials, ranging from thermodynamically necessary vacancies, to interstitial and dislocation, to microstructural features such as inclusions, second phase particles, voids, grain boundaries, and triple junctions. This literature review explores the interaction of these heterogeneities under shock loading during compression and release. Systematic characterization of material heterogeneities before and after shock loading, along with direct measurements of Hugoniot elastic limit and spall strength, allows for more generalized theories to be formulated. Further, continuous improvement toward time-resolved, in situ experimental data strengthens the ability to elucidate upon results gathered from simulations and analytical models, thus improving the overall ability to understand and predict how materials behave under dynamic loading.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Combined Creep and Fatigue Modeling

Simultaneous consideration of creep and fatigue is of paramount importance to accurately predict component life in many industrial applications. For example, growing penetration of renewable energy onto the grid is forcing many power plants to transition from base-load power generation to more complex operation modes, characterized by a combination of base-load generation and frequent start-up and shut-down cycles. The frequent start-stop of power plants is causing a significant toll in the component life due to fatigue. As such, creep alone is not adequate anymore to predict the component life. Most existing life prediction models consider creep or fatigue independently while neglect their interactions. In this presentation, we talk about some recent efforts at NETL to develop a unified modeling framework where both creep and fatigue can be considered. The creep-fatigue interaction mechanism is studied. High-throughput simulations are performed under various hold stress and hold time, and analytical expressions are fitted for the crack growth rates under creep and/or fatigue conditions demonstrating some applications of this newly developed modeling capability.

advanced alloy development↗
DOE OSTI2022

Mechanism of the cadherin–catenin F-actin catch bond interaction

Mechanotransduction at cell–cell adhesions is crucial for the structural integrity, organization, and morphogenesis of epithelia. At cell–cell junctions, ternary E-cadherin/β-catenin/αE-catenin complexes sense and transmit mechanical load by binding to F-actin. The interaction with F-actin, described as a two-state catch bond, is weak in solution but is strengthened by applied force due to force-dependent transitions between weak and strong actin-binding states. Here, we provide direct evidence from optical trapping experiments that the catch bond property principally resides in the αE-catenin actin-binding domain (ABD). Consistent with our previously proposed model, the deletion of the first helix of the five-helix ABD bundle enables stable interactions with F-actin under minimal load that are well described by a single-state slip bond, even when αE-catenin is complexed with β-catenin and E-cadherin. Our data argue for a conserved catch bond mechanism for adhesion proteins with structurally similar ABDs. We also demonstrate that a stably bound ABD strengthens load-dependent binding interactions between a neighboring complex and F-actin, but the presence of the other αE-catenin domains weakens this effect. These results provide mechanistic insight to the cooperative binding of the cadherin–catenin complex to F-actin, which regulate dynamic cytoskeletal linkages in epithelial tissues.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Genetic interactions between polycystin-1 and Wwtr1 in osteoblasts define a novel mechanosensing mechanism regulating bone formation in mice

Molecular mechanisms transducing physical forces in the bone microenvironment to regulate bone mass are poorly understood. Here, we used mouse genetics, mechanical loading, and pharmacological approaches to test the possibility that polycystin-1 and Wwtr1 have interdependent mechanosensing functions in osteoblasts. We created and compared the skeletal phenotypes of control Pkd1 flox/+ ;Wwtr1 flox/+ , Pkd1 Oc-cKO , Wwtr1 Oc-cKO , and Pkd1/Wwtr1 Oc-cKO mice to investigate genetic interactions. Consistent with an interaction between polycystins and Wwtr1 in bone in vivo, Pkd1/Wwtr1 Oc-cKO mice exhibited greater reductions of BMD and periosteal MAR than either Wwtr1 Oc-cKO or Pkd1 Oc-cKO mice. Micro-CT 3D image analysis indicated that the reduction in bone mass was due to greater loss in both trabecular bone volume and cortical bone thickness in Pkd1/Wwtr1 Oc-cKO mice compared to either Pkd1 Oc-cKO or Wwtr1 Oc-cKO mice. Pkd1/Wwtr1 Oc-cKO mice also displayed additive reductions in mechanosensing and osteogenic gene expression profiles in bone compared to Pkd1 Oc-cKO or Wwtr1 Oc-cKO mice. Moreover, we found that Pkd1/Wwtr1 Oc-cKO mice exhibited impaired responses to tibia mechanical loading in vivo and attenuation of load-induced mechanosensing gene expression compared to control mice. Finally, control mice treated with a small molecule mechanomimetic, MS2 that activates the polycystin complex resulted in marked increases in femoral BMD and periosteal MAR compared to vehicle control. In contrast, Pkd1/Wwtr1 Oc-cKO mice were resistant to the anabolic effects of MS2. These findings suggest that PC1 and Wwtr1 form an anabolic mechanotransduction signaling complex that mediates mechanical loading responses and serves as a potential novel therapeutic target for treating osteoporosis.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

slacgismo/pge-baseline-study

Examining existing PG&E baseline methodologies. Load modeling is a complex task, with factors such as weather, time of year, location, purpose of building, and more. This study’s purpose is to use non-Demand-Response data from customers in order to find the most accurate method of predicting load behavior for Demand-Response days.

Serbetcioglu, Berk↗
DOE OSTI2018

Binding Geometries of Silicate Species on Ferrihydrite Surfaces

Silicate sorption on ferrihydrite surfaces, as monomers, oligomers, and polymers, strongly affects ferrihydrite crystallinity, thermodynamic stability, and surface reactivity. How these silicate species bind on ferrihydrite surfaces is, however, not well understood. We have determined silicate binding geometries using a combination of X-ray absorption spectroscopy (XAS), differential atomic pair distribution function (d-PDF) analysis, and density functional theory (DFT) calculations. Silicon K-edge absorption pre-edges and DFT-predicted energies indicate that silicate forms monomeric monodentate–mononuclear (MM) complexes at low silicate sorption loadings. With increasing silicate loading, the pre-edge peak shifts to higher energies, suggesting changes in the silicate binding geometry toward multidentate complexation. The d-PDF analysis determines the Si–Fe interatomic distance to be ~3.25 Å for the high-loading samples. The DFT calculations indicate that such distance corresponds to an oligomer in the bidentate–binuclear (BB) binding geometry. The transition of the silicate sorption geometry accompanied by polymerization can affect stability of ferrihydrite and its adsorption and redox reactivity and increase the degree of Si isotopic fractionation upon silicate sorption on Fe oxides. MM monomeric complexes and BB oligomeric complexes should be used for surface complexation models predicting silicate sorption on Fe oxide surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

AGGREGATE: dAta-driven modelinG preservinG contRollable dEr for outaGe mAnagemenT and rEsiliency (Final Report)

The AGGREGATE project team successfully developed and validated various modules for outage management. Brief summaries of each module are provided to showcase their strength for outage management and restoration for a distribution system with a high penetration of connected distribution energy resources (DERs). In recent years, inverter-based DERs have been widely deployed in distribution system. A most of behind-the-meter (BTM) solar power generation is not visible to the utility. The data-driven DER and load estimation modules are using machine learning (ML) and artificial intelligence (AI) to manage this issue, which provides an opportunity for distribution system operators (DSOs) to operate systems and make decisions in real-time for a distribution system with a high penetration of DERs deployed. Also, the estimated DER and true load can be further leveraged in network aggregation and cold-load pick up estimation for reducing the computing complexity and providing for fast restoration. After load demand and DER power generations have been estimated, the information will support topology and state estimation (SE). The topology estimation module demonstrated the viability of mixed integer linear programming (MILP) formulation to estimate the most likely operational radial topology and outage sections using power flow measurements, historical/estimated load and DERs data and smart meter ping measurements. Formulation includes continuous (power flow, load and DERs data) and binary measurements (smart meter ping measurements) in a single formulation. Errors in continuous data and binary data are modeled as normal distribution and Bernoulli distribution, respectively. In the future distribution grid, the power injection from controllable DERs will be essential for efficient and resilient grid operation. However, determining the optimal DER injections and restoration actions is dependent on knowledge of the system states. State estimation (SE), already the cornerstone of transmission energy management systems, will become commonplace in distribution management systems as more measurements become available from deployment of automated metering infrastructure (AMI). Observability analysis is the first step in SE, as it determines the sufficiency of the available measurements for accurately estimating the current system states. A new type of pseudo-measurement called a Correlational Measurement (CM) is introduced in this module, to enhance the observability of the system to enable more accurate SE. CMs encapsulate knowledge of correlation between demand patterns for similar classes of loads as well as injection patterns for same-technology renewable DERs. During grid contingency scenarios, DERs have been traditionally disconnected, without any fault ride-through capabilities. However, with new regulations and better technology, it is feasible for these resources to contribute to the grid’s restoration after an adverse event and hence enhance resilience. The controllability module proposes a two-step restoration scheme for the power system restoration process by leveraging additional degrees of freedom in power electronics interfaced DERs for mitigating voltage problems. In a resilience mode without the utility system, the distribution grid relies on DERs to serve critical load. In such a severe event with multiple faults on the distribution feeders, actuation of various protective devices (PDs) divides the distribution system into electrical islands. The undetected actuated PDs due to fault current contributions from DERs can delay the restoration process, thereby reducing the system resilience. The Advanced Outage Management (AOM) and the Advanced Feeder Restoration (AFR) modules developed in this project provide improved system resilience with multiple DERs. AOM identifies the faulted sections and actuated PDs in a distribution system with DERs by incorporating smart meter data. The most credible outage scenario including fault locations, PD actuations, and fault indicator (FI) failures is identified by a set of binary integer linear programming incorporating hypotheses. The AFR module serves to restore a distribution system with available energy resources taking into consideration the availability of utility sources and DERs. By partitioning the system into islands, critical load will be served with the available generation resources within islands based on the solution of a MILP. When the utility systems become available, the optimal path will be determined by a spanning tree search algorithm that reconnects these islands back to substations and restores the remaining load. The transmission and distribution (T&D) co-simulation module was used to validate the effect of a control action performed on the distribution side assets as it propagates to the transmission side. This ensures that the control action performed results in a feasible operating point on both the transmission and the distribution system. In addition to validation, the team used the T&D co-simulation module to demonstrate how distribution system assets can be used to mitigate issues on the transmission system. Specifically, the team demonstrated that appropriate switching operations on the distribution side can alleviate the line overload condition on the transmission side without causing new operational constraint violations.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2015

Experimental analysis of energy harvesting from self-induced flutter of a composite beam

Previous attempts to harvest energy from aeroelastic vibrations have been based on attaching a beam to a moving wing or structure. Here, we exploit self-excited oscillations of a fluttering composite beam to harvest energy using piezoelectric transduction. Details of the beam properties and experimental setup are presented. The effects of preset angle of attack, wind speed, and load resistance on the levels of harvested power are determined. The results point to a complex relation between the aerodynamic loading and its impact on the static deflection and amplitudes of the limit cycle oscillations on one hand and the load resistance and level of power harvested on the other hand.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Packed Bed thermal storage for compact Light water-cooled Small Modular Reactors

Nuclear power plants (NPPs) have less flexibility to follow grid load demand than their natural-gas fueled counterparts. Most of the natural-gas power plants can supply peak-loads by adding more fuel, and thus, can generate far more revenue during those peak hours. On the other hand, use of NPPs for peak load following is quite complex due to technical constraints associated with reactor behavior. These technical challenges include the adequate handling of reactivity swings caused by time-varying fuel and moderator temperatures, a higher fuel-failure probability due to thermal-structural cycling, and spatial variations in xenon concentration. Although there are presently some reactors around the world that are operating with flexible load-following capabilities, such operation is restricted to slowly-varying powers, 2-3 times a day, and only up to 80% of the fuel cycle. Thus, a more convenient and effective method to facilitate load following by NPPs would be to integrate energy storage Authors have previously developed models and performed exergy analysis for integrating liquid type TES with LWRs and SMRs. These exergy based models show that technical feasibility index of integrating thermal energy storage is very high. But most of these previous studies include integration based on existing layout of NPPs with heat exchange between storage Heat Transfer Fluid (HTF) and Reactor Coolant (RC). However, most of the Light Water-cooled Small modular reactor (LW-SMR) based NPP designs can not accommodate additional heat exchange equipment. Although power production is only reduced to 1/20 scale, the containment volume in thus NuScale LW-SMR is reduced to {approx} 1/170 scale. As steam is the secondary or working fluid which exits out of the reactor containment in LW-SMRs, the simplest and most practical way to integrate thermal storage with LW-SMRs is to directly store the energy from steam. Indirect heat exchange between steam and another heat transfer fluid during the storage process, and then heat recovery again via indirect heat exchange is inefficient process due to heat transfer resistance. This inefficiency is due to what is called as 'Pinch point' which occurs whenever there is indirect heat transfer between two media where one undergoes phase change and other undergoes change in sensible heat. Another existing popular option is to use a steam accumulator which stores dry or wet steam directly inside the pressure vessels, however, due to large volumetric requirements it is not a viable option. This work proposes a new method of integrating packed bed TES systems with LW-SMRs, where steam produced in the secondary side of LW-SMRs can be injected into the packed bed of inert particles with sufficient thermal conductivity and capacity to efficiently store energy with high energy density. The changes in the load demand will not effect the LWSMR operation and the excess steam will be diverted to TES. When the demand increases this stored energy in hot packed beds can be recovered by injecting cold pressurized water. Although there are some existing packed bed TES designs and models which consider steam as HTFs, these models have not been extended for wide range of process parameters important for this integration. Authors have previously developed a packed bed thermal model for steam injection and validated it using experimental data. This thermal model is extended to assess behavior of packed bed thermal energy storage (TES) system under storage and recovery cycles. Steam is the only heat transfer fluid (HTF) which exits the reactor vessel, so any application such as process heat or TES integration should be evaluated with steam as process fluid. This project will develop a process system integration model of LW-SMR with packed bed type TES using steam as HTF. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2019

A Plug-Loads Game Changer: Computer Gaming Energy Efficiency without Performance Compromise

Two-thirds of Americans play computer games. Although among the most complex and energy intensive plug loads, gaming has been largely overlooked in energy research and development and policy. Systems used for computer gaming in California consumed 4.1 terawatt-hours/year in 2016 or $700 million in energy bills, with emissions of 1.5 million tons carbon dioxide equivalent allocated 66 percent to consoles, 31 percent to desktop personal computers, 3 percent to laptops, and less than 1 percent to emerging media streaming devices. Key findings include: • Aggregate energy demand places gaming among the top plug loads in California, with gaming representing one-fifth of the state’s total miscellaneous residential energy use. • Market structure changes could substantially affect statewide energy use; energy demand could rise by 114 percent by 2021 under intensified desktop gaming, or fall by 24 percent given a major shift towards consoles coupled with energy efficiency gains. • Unit energy consumption is remarkably varied across gaming platform types: across 26 systems tested, client-side electricity use ranged from 5 to more than 1,200 kWh per year, reflecting equipment choice and usage patterns. • Some emerging technologies and activities are driving energy demand higher, including processor overclocking, cloud-based gaming, higher-resolution connected displays, and virtual reality gaming. • User behavior influences gaming energy use more than technology choice; duty cycle and game choice are particularly strong drivers of demand. • Energy efficiency opportunities are substantial, about 50 percent on a per-system basis for personal computers and 40 percent for consoles if past rates of improvement continue. While simultaneously quantifying efficiency and gaming performance is problematic, evidence suggests that efficiency can be improved while maintaining or improving user experience. Familiar energy policy strategies can help manage gaming energy demand, although mandatory system-level standards are not promising (component-level measures may be).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Effects of PLA/PHB Blend Ratio and Wood Flour Loading on the Melt Rheology and Thermomechanical Properties of Biobased Polymer Composites

The development of sustainable, biobased polymer composites is crucial for reducing supply chain dependence on fossil fuels. A major challenge lies in understanding and predicting the processability of these sustainable material alternatives, which directly impacts large-scale manufacturing. Here, this study systematically investigates the effect of poly(lactic acid) (PLA)/polyhydroxybutyrate (PHB) blend ratios and wood flour (WF) loadings on the thermal, rheological, and mechanical properties of the composites. Composites were prepared via melt compounding and characterized by using differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), oscillatory shear melt rheology, tensile testing, and scanning electron microscopy. Results showed that increasing the PHB content lowered the glass transition temperature, while higher PHB and WF loadings decreased thermal stability. Complex viscosity decreased with increasing PHB in 0 and 10% WF, whereas it increased in 20% and 30% WF for PHB-rich blends (80/20 and 70/30 PLA/PHB) due to stronger filler interactions with flexible PHB chains. At 30% WF, PHB-containing composites also showed elastic dominance with G′ higher than G″. This behavior was confirmed by van Gurp–Palmen plots, where the phase angle decreased with increasing PHB and WF loadings. WF addition also shifted Cole–Cole plots away from semicircular terminal relaxation, while time–temperature superposition validity was maintained, confirming that polymer chain dynamics continue to dominate melt behavior. Young’s modulus increased with WF loading, while tensile strength and toughness decreased due to weaker interfacial adhesion between the matrix and the filler. Interestingly, 10% WF systems containing PHB exhibited the highest toughness among all of the filled systems, indicating synergistic reinforcement from WF fillers and PHB-induced ductility. Overall, melt rheology effectively captured the internal structure and stiffness of the composites as the formulation changed, reinforcing the concept that the PLA/PHB ratio and WF content can be tuned to adjust melt elasticity and balance mechanical property trade-offs for targeted applications.

melt rheology↗
DOE OSTI2018

High temperature materials for heavy duty diesel engines: Historical and future trends

We report that heavy duty (HD) vehicles are projected to be the largest fuel-use subsector in transportation, with current demand for diesel fuel projected to grow 30% by 2040. Historically, a primary strategy for increasing diesel engine efficiency has been to increase peak cylinder pressure (PCP). However, increasing PCP imparts greater mechanical and thermal loads on engine components and materials. In recent years, the material property limits for many components have been reached and further increases in PCP above ~20 MPa have been difficult, while still maintaining the necessary affordability and longevity of on-road HD diesel engines. This paper reviews the historical evolution and major metallurgical advancements of high temperature materials in HD on road diesel engines (10–15 L displacement) up to the current state of the art, focusing on materials in the engine block, cylinder heads, pistons, valves, and exhaust components. These components cover a wide range of material classes, including cast iron, ferritic steel, austenitic steel, titanium alloys, nickel based super-alloys, and high temperature coatings. Finally, the microstructural degradation and failure mechanisms of the materials associated with the complex mechanical and thermal loading during service are discussed and key areas for future materials research are suggested that overcome technical barriers.

36 MATERIALS SCIENCE↗
DOE OSTI2026

In situ molecular imaging of ion clusters reveals the acid gas capture capacity and mechanism of water-lean ionic liquids

Water-lean solvents are a promising technology for capturing acid gases like carbon dioxide (CO 2 ). In situ liquid time-of-flight secondary ionization mass spectroscopy (ToF-SIMS) is used to study a representative solvent N-(2-ethoxyethyl)-3-morpholinopropan-1-amine (2-EEMPA) with different CO 2 loadings to reveal the complex solvent structure upon CO 2 capture. Characteristic peaks of 2-EEMPA, such as m/z – 215 C 11 H 23 N 2 O 2 – (deprotonated 2-EEMPA) and m/z + 217 C 11 H 25 N 2 O 2 + (protonated 2-EEMPA), are detected due to acid gas uptake. Also, solvent molecules and carboxylate ion pairs, such as m/z – 259 C 12 H 23 N 2 O 4 – [(deprotonated 2-EEMPA∙∙∙CO 2 )] and m/z + 261 C 12 H 25 N 2 O 4 + (protonated 2-EEMPA∙∙∙CO 2 ), are observed. Interestingly, more than one CO 2 molecule can be captured per each solvent molecule as evidenced in SIMS mass spectra, for example, m/z – 321 C 13 H 25 N 2 O 7 – [(deprotonated 2-EEMPA)∙∙∙2CO 2 ∙∙∙H 2 O], m/z + 305 C 13 H 25 N 2 O 4 + [(protonated 2-EEMPA)∙∙∙2CO 2 ], m/z – 389 C 17 H 29 N 2 O 8 – [(deprotonated 2-EEMPA)∙∙∙3CO 2 ∙∙∙3CH 2 ], and m/z + 373 C 16 H 25 N 2 O 8 + [(protonated 2-EEMPA)∙∙∙3CO 2 ∙∙∙2C]. However, the monomer of 2-EEMPA and CO 2 seems to be most prevalent. Furthermore, solvent clusters are detected in loaded solvents, for instance m/z + 433 C 22 H 49 N 4 O 4 + [(2-EEMPA)2∙∙∙H] and m/z + 646 [(2-EEMPA) 3 -2H], while capturing CO 2 at different amounts. Relative abundance of cluster ions provides a semi-qualitative venue to assess the free energies of gas capture energetics, indicating the relative stability trend within the same solvent system, previously impossible. These observed ion clusters are verified with molecular modeling, where dimer, trimer, and cluster ions are validated for their presence either due to weak molecular interactions or hydrogen bonds. In situ molecular imaging of ionic liquids and molecular modeling reveals that the acid gas capture mechanism by ionic liquids includes both physical adsorption and chemical bonding with multiple reaction pathways, engaging cluster formation and alteration of solvent structures.

Acid gas capture↗
DOE OSTI2025

Deconvoluting thermomechanical effects in X-ray diffraction data using machine learning

X-ray diffraction is ideal for probing the sub-surface state during complex or rapid thermomechanical loading of crystalline materials. However, challenges arise as the size of diffraction volumes increases due to spatial broadening and because of the inability to deconvolute the effects of different lattice deformation mechanisms. Here, we present a novel approach that uses combinations of physics-based modeling and machine learning to deconvolve thermal and mechanical elastic strains for diffraction data analysis. The method builds on a previous effort to extract thermal strain distribution information from diffraction data. The new approach is applied to extract the evolution of the thermomechanical state during laser melting of an Inconel 625 wall specimen which produces significant residual stress upon cooling. A combination of heat transfer and fluid flow, elasto-plasticity and X-ray diffraction simulations is used to generate training data for machine-learning (Gaussian process regression, GPR) models that map diffracted intensity distributions to underlying thermomechanical strain fields. First-principles density functional theory is used to determine accurate temperature-dependent thermal expansion and elastic stiffness used for elasto-plasticity modeling. The trained GPR models are found to be capable of deconvoluting the effects of thermal and mechanical strains, in addition to providing information about underlying strain distributions, even from complex diffraction patterns with irregularly shaped peaks.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Characterizing wind gusts in complex terrain

Abstract. Wind gusts are a key driver of aerodynamic loading, especially for tall structures such a bridges and wind turbines. However, gust characteristics in complex terrain are not well understood and common approximations used to describe wind gust behavior may not be appropriate at heights relevant to wind turbines and other structures. Data collected in the Perdigão experiment are analyzed herein to provide a foundation for improved wind gust characterization and process-level understanding of flow intermittency in complex terrain. High-resolution observations from sonic anemometers and vertically pointing Doppler lidars are used to conduct a detailed study of gust characteristics with a specific focus on the parent distributions of nine gust parameters (that describe velocity, time, and length scales), their joint distributions, height variation, and coherence in the vertical and horizontal planes. Best-fit distributional forms for varying gust properties show good agreement with those from previous experiments in moderately complex terrain but generate nonconservative estimates of the gust properties that are of key importance to structural loading. Probability distributions of gust magnitude derived from vertically pointing Doppler lidars exhibit good agreement with estimates from sonic anemometers despite differences arising from volumetric averaging and the terrain complexity. Wind speed coherence functions during gusty periods (which are important to structural wind loading) are similar to less complex sites for small vertical displacements (10 to 40 m), but do not exhibit an exponential form for larger horizontal displacements (800 to 1500 m).

Letson, Frederick (ORCID:0000000192750359)↗