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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Acceleration of OPC by CAC in binary and ternary systems: The role of pore solution chemistry

In dry-mortar-formulations calcium aluminate cement (CAC) is often used as a set accelerator for ordinary Portland cement (OPC). However, a critical amount of CAC is able to delay not only the silicate reaction but also the renewed C{sub 3}A dissolution of an OPC. This delay can be counteracted by adding an appropriate amount of calcium sulfate (C$) to the mix OPC/CAC. The initial hydration period is dominated by fast ettringite formation from CA (CAC) and CaSO{sub 4} from OPC generating early strength. High aluminum and low calcium concentrations in the pore solution probably hinder C-S-H seeding and precipitation, thus preventing alite dissolution. Aluminum has to be initially removed by precipitating hydrate phases to change the pore solution chemistry. The start of the silicate reaction is then induced by increasing the calcium concentration in the pore solution.

36 MATERIALS SCIENCE↗
DOE OSTI2021

GeoMicro3D: A novel numerical model for simulating the reaction process and microstructure formation of alkali-activated slag

Highlights: • The GeoMicro3D model was innovatively developed for simulating the reaction process and microstructure formation of AAS. • In GeoMicro3D, the dissolution of slag and reactions of aqueous ions are fundamentally described in the local lattice cell. • A novel approach is proposed to speed up the nucleation simulations. • GeoMicro3D was implemented and verified with the relevant experimental data and thermodynamic calculation results. For the first time, this study developed a novel model, named GeoMicro3D, to simulate the reaction process and microstructure formation of alkali-activated slag. The GeoMicro3D model consists of four modules that are designed to simulate, respectively: (i) the initial spatial distribution of real-shape slag particles in alkaline activator, (ii) the dissolution of slag and diffusion of ions via the transition state theory and lattice Boltzmann method, respectively, (iii) the spatial distribution of reaction products using a nucleation probability theory, and (iv) the chemical reactions with thermodynamic modelling. Afterwards the GeoMicro3D model was implemented and verified. The simulation results were discussed and compared with the relevant experimental data and thermodynamic calculation results using GEMS. A good agreement was found in the comparisons, showing the strong simulation capability of GeoMicro3D.

36 MATERIALS SCIENCE↗
DOE OSTI2021

New insights into the role of fly ash in mitigating alkali-silica reaction (ASR) in concrete

Alkali-silica reaction (ASR) mitigation mechanisms of fly ash in concrete are still being debated and remain an interesting research topic. This study provides new insights into the role of aluminum oxide (Al{sub 2}O{sub 3}) in fly ash particles on ASR mitigation. A comprehensive test program was conducted and included expansion measurements, dissolution model experiments of exposed and embedded borosilicate glass elements, analyses of pore and immersion solutions, quantification of Ca(OH){sub 2} content, and microstructural analyses. It was found that in addition to the traditionally accepted mitigation mechanisms such as alkali binding, diffusion control and reduction in available Ca(OH){sub 2}, dissolution control of reactive aggregates by aluminum discharged from fly ash particles also contributed to the ASR mitigation. Re-introducing alkalis to fly ash-incorporated concrete prisms which exhibited undeleterious expansion under a long-term ASR exposure triggered and significantly increased the subsequent expansion.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The effects of calcium hydroxide and activator chemistry on alkali-activated metakaolin pastes

The impact of calcium hydroxide as an additive in sodium hydroxide- and silicate-activated metakaolin pastes is presented with a primary aim to ascertain the specific effects of calcium on the reaction kinetics and phase formation. FTIR and XRD are employed to understand the interaction of calcium hydroxide (10 wt% replacement of metakaolin) in 1, 5 and 10 M NaOH-activated pastes (and equivalent molarity Na{sub 2}SiO{sub 3}-activated pastes), with a focus on its impact on the nanoscale properties of the sodium-alumino-silicate-hydrate (N-A-S-(H)) gel. In situ FTIR and ICC are used to assess the impact of calcium hydroxide on the reaction kinetics, including the rate of metakaolin dissolution and associated rate of N-A-S-(H) gel growth. It is found that calcium hydroxide is effective at accelerating the reaction kinetics of 5 M Na{sub 2}SiO{sub 3}-activated metakaolin due to the formation of an initial calcium-rich gel that promotes additional metakaolin dissolution and enhances N-A-S-(H) gel formation.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Effect of seawater as mixing water on the hydration behaviour of tricalcium aluminate

This study explored the mechanism of the effect of seawater on tricalcium aluminate (C{sub 3}A) hydration. The results showed that seawater retarded C{sub 3}A hydration and reduced the reaction degree of C{sub 3}A. The co-existence or ion pairing of Ca{sup 2+} and SO{sub 4}{sup 2−} onto the surface of C{sub 3}A poisoning the reactive sites is the main reason for this retardation. Besides, the precipitation of Mg(OH){sub 2} on the surface of C{sub 3}A would prolong the induction period for another 30 min and then consequently decrease the dissolution rate of C{sub 3}A hydration. Trace amounts of MgSO{sub 4}{sup 0} and Mg{sup 2+} present in the alkaline solution had little retardation effect. It was also found that Cl{sup −} would preferentially react with C{sub 3}A to form Friedel's salt, rather than forming hydroxy-AFm as that in the C{sub 3}A-deionized water paste. The direct formation of Friedel's salt resulted in an accumulation of Al{sup 3+} in solution, which would also hinder the subsequent dissolution of C{sub 3}A.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Initial hydration process of calcium silicates in Portland cement: A comprehensive comparison from molecular dynamics simulations

As the main components of Portland cement, calcium silicates show substantial differences in their hydration reactivity which have not been fully explained. A comprehensive comparison of the initial hydration process of calcium silicates, namely dicalcium silicate (C{sub 2}S) and tricalcium silicate (C{sub 3}S), was conducted using molecular dynamics simulations. The initial hydration process was divided into three stages using cut-off times of 0.001 ns and 3 ns. The hydration of M{sub 3}-C{sub 3}S (010) was more evident than that of β-C{sub 2}S (100), supported by the hydroxylation degree, radial distribution function, atomic density profile, etc. The coordination number of the surface Ca atoms might be the underlying reason for such a difference. Interactions between cement surfaces and water molecules were mainly characterised by solid OH bonding and Ca-water O bonding. Dissolution of Ca atoms was observed, although quite scarce, while no dissolution of Si atoms was observed.

36 MATERIALS SCIENCE↗
DOE OSTI2025

UR 2 : Ultra-rapid reactivity test for real-time, low-cost quality control of calcined clays

To reduce cement's carbon footprint, there is growing interest in commercial adoption of sustainable SCMs such as calcined clays. However, the existing ASTM standard (R 3 test, C1897) to test the reactivity of such clays takes up to 7 days and cannot be used for real-time quality control in an industrial setting. We address this issue by introducing a 5-min Ultra-Rapid Reactivity (UR 2 ) test. By dissolving 47 clay specimens in 4 M NaOH solutions at 90°C, we report that a dissolution index of 1.54Al + Si correlates strongly to the 7-day R 3 heat (R 2 = 0.92, RMSE = 94.1 J/g). This dissolution index also correlates to the 28-day compressive strength for 14 clay mixtures (R 2 = 0.94, RMSE = 1.7 MPa). This UR 2 test relies on colorimetry and can be conducted via off-the-shelf, low-cost cameras. Overall, our new UR 2 test opens a pathway for real-time, low-cost quality control of calcined clays.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Comprehensive parametric study of CO 2 sequestration in deep saline aquifers

Carbon dioxide injection in deep saline aquifers is a key method for permanently sequestering anthropogenic CO 2 . Here this study employs a reactive transport model to explore mineral precipitation/dissolution and its impact on reservoir properties in deep saline aquifers. We also assess capillary pressure and relative permeability hysteresis on various CO 2 trapping mechanisms. Results from this study reveal the significant influence of initial brine composition on mineral precipitation/dissolution. The dissolution and precipitation of minerals have different effects around the wellbores compared to the overall reservoir. Additionally, salt concentration (Ca ++ and Mg ++ ) and quartz surface area affect CO 2 mineralization, while Na + impacts halite precipitation, altering flow properties. The effect of capillary pressure is significant, as including the capillary pressure in the simulation case resulted in significantly improved CO 2 trapping, achieving almost total dissolution of the injected CO 2 in around 300 years. This study offers novel insights into the interactions of reservoir minerals, brine properties, and the injected CO 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Implementing hydrogen oxidation reaction on Pt for controlling counter electrode processes

The search for active, stable, and durable materials for electrochemical energy technologies requires increasing levels of precision to establish true structure-function relationships and guide materials design from atomic and molecular scale. This increases the level of control required over the experimental system for proper materials evaluation. The choice of counter electrode material become crucial, as Pt dissolution at high voltages may cause contamination to the working electrode, especially when studying reductive processes in reactions such as oxygen reduction reaction (ORR), H 2 evolution reaction (HER), and the CO 2 reduction reaction. The learnings from “old school” electrochemistry groups lead us to leverage H 2 reactions over Pt to construct a counter electrode system with controlled potential that eliminates Pt ion contamination concerns. In here we discuss the construction of such Pt|H 2 counter electrode where key experimental aspects such as the H 2 flow rate and effective distribution determines the maximum current this counter electrode can accommodate before switching to high voltage and triggering Pt dissolution. Lastly, we demonstrate the use of the Pt|H 2 counter electrode in aqueous electrolytes during HER occurring on the working electrode at varying currents, showing that the Pt content in the cell remains below parts per trillion (ppt) up to 10 mA, and below 50 ppt at 100 mA up to 1 h of constant current hold. This work provides a guide to the implementation of Pt|H 2 counter electrodes to improve the precision of electrochemical experiments in search of highly active, selective, and durable materials for energy technologies.

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

xLi2MnO3 (1-x)LiMeO2 and Li4Ti5O12 Cell Chemistry for Behind-the-Meter Storage Applications

Li- and Mn-rich layered oxide material (xLi2MnO3 (1-x)LiMeO2, Me = Ni, Mn, and etc., LMR-NM) is paired with Li4Ti5O12 (LTO) in a full cell and evaluated for the Behind-the-Meter Storage (BTMS) applications. The LMR-NM/LTO full cell shows very high capacities and excellent long-term cycle life. It delivers 192 mAh g-1 after 500 cycles at C/2 and 45 degrees C with a capacity retention of 75% and coulombic efficiency higher than 99.95%. It also has impressive rate capabilities. A capacity of 220 mAh g-1 is achieved at 2C which is 88 % of the initial capacity at C/10. The high cycling temperature clearly enhances electrochemical kinetics and activates more Li2MnO3 component, which gives high capacities, low cell impedance, and better rate capabilities. Moreover, it helps to form a relatively thick cathode-electrolyte interphase (CEI) film to suppress transition metal dissolution from the cathode surface. The upper cut-off voltage (UCV) of 3.0 V keeps the structural integrity of the cathode during cycling. A higher UCV of 3.2 V accelerates structural instabilities of the cathode as well as growth of the solid-electrolyte interphase (SEI) via transition metal dissolution and deposition on the anode surface. It results in higher cell impedance, worse capacity retention and faster capacity fade.

behind-the-meter storage↗
DOE OSTI2021

A control oriented comprehensive degradation model for battery energy storage system life prediction

In order to ensure that stationary battery energy storage systems (BESSs) provide reliable energy buffering, both for power quality and economic purposes, the degradation must be considered. Cell degradation involves various side reactions and is highly dependent on its operating conditions. To accurately track cell degradation and predict its impact on battery behavior, a comprehensive physics-based degradation model based on an electrolyte phase-enhanced single particle (SP) model is developed. Key degradation physics, namely solid electrolyte interphase (SEI) layer formation and growth, Li plating on the graphite anode, and Mn dissolution on cathode of nickel-cobalt-manganese oxide (NMC622) are considered. The model is validated against experimental capacity data. The results reveal that the deposition rate of both SEI layer and Li metal increase as the charge voltage increases. At the cathode side, the solvent oxidation rate determines the Mn dissolution rate. As a result, the volume fraction of NMC622 in the cathode continually decreases at a gradually increasing rate.

25 ENERGY STORAGE↗
DOE OSTI2019

CO 2 storage in the Paluxy formation at the Kemper County CO 2 storage complex: Pore network properties and simulated reactive permeability evolution

The Paluxy formation is being considered as a prospective CO 2 reservoir at the Kemper County CO 2 Storage Complex. Herein, the pore and pore-throat size distributions and connectivity of the Paluxy formation is evaluated through analysis of 3D X-ray Computed Tomography images. In spite of resolution limitations that constrain the pore-throat sizes detectable by imaging, the permeability contributing pore-throats are successfully characterized through 3D imaging analysis. Image-obtained pore and pore-throat size distributions and pore connectivity are then utilized to construct pore network models and simulate permeability. After CO 2 is injected, it will dissolve into formation brine and create conditions favorable for dissolution of primary minerals and precipitation of secondary minerals. These reactions will alter the porosity and permeability of the system to varying degrees depending on the spatial location of reactions. In this research, the possible porosity-permeability evolution is simulated using pore network models considering mineral reactions occurring uniformly and non-uniformly throughout the network. For a given change in porosity, there is a large range of possible permeability outcomes. Depending on the extent and spatial location of mineral reactions, permeability may decrease by more than one order of magnitude as minerals precipitate. During dissolution, simulated permeability increases as much as 500%.

03 NATURAL GAS↗
DOE OSTI2023

The effect of food vehicles on in vitro performance of pantoprazole sodium delayed release sprinkle formulation

Certain patient populations, including children, the elderly or people with dysphagia, find swallowing whole medications such as tablets and capsules difficult. To facilitate oral administration of drugs in such patients, a common practice is to sprinkle the drug products (e.g., usually after crushing the tablet or opening the capsule) on food vehicles before consumption which improves swallowability. Thus, evaluation of the impact of food vehicles on the potency and stability of the administered drug product is important. Here, the aim of the current study was to evaluate the physicochemical properties (viscosity, pH, and water content) of common food vehicles used for sprinkle administration (e.g., apple juice, applesauce, pudding, yogurt, and milk) and their impacts on the in vitro performance (i.e., dissolution) of pantoprazole sodium delayed release (DR) drug products. The food vehicles evaluated exhibited marked difference in viscosity, pH and water content. Notably, the pH of the food as well as the interaction between food vehicle pH and drug-food contact time were the most significant factors affecting the in vitro performance of pantoprazole sodium DR granules. For example, the dissolution of pantoprazole sodium DR granules sprinkled on food vehicles of low pH (e.g., apple juice or applesauce) for short durations remained unchanged compared with the control group (i.e., without mixing with food vehicles). However, use of high pH food vehicles (e.g., milk) with prolonged contact time (e.g., 2h) resulted in accelerated pantoprazole release, drug degradation and loss of potency. Overall, a thorough assessment of physicochemical properties of food vehicles and formulation characteristics are a necessary part of the development of sprinkle formulations.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Unseeded, spontaneous nucleation of spherulitic magnesium calcite

Most of the sedimentary carbonates deposited in the marine environments are composed of calcium carbonate minerals with varying amounts of incorporated Mg 2+ . However, understanding how interactions of impurities with carbonate and their incorporation affect sediments behavior remains a challenge. Here, a new insight is obtained by monitoring solution composition, morphology, and electrokinetic potential of carbonate particles formed in a spontaneous unseeded batch precipitation experiment using electrochemical and scanning electron microscopy methods. The solid composition and growth rate are extracted from changes in the bulk composition and fitted to chemical affinity rate law, revealing that the precipitation pathway consists of second-order dissolution and first-order precipitation. The molecular dynamics simulations show that the lattice strain induced by randomly substituting Ca 2+ by Mg 2+ stabilizes spherical nanoparticles and reduces their surface area and volume. Combining kinetics and thermodynamics insight, we conclude that variation in the carbonate bulk and interfacial energies, along with the solution supersaturation, lead to the dissolution-precipitation transformation pathway from Mg-rich to Mg-poor carbonate phase that preserves spherulitic morphology. Furthermore, our findings are relevant for long-standing questions of how impurities influence diagenesis of carbonate sediments and spherulitic carbonate particles' origin.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Long-term permeability evolution of shale seal rocks with argon and scCO 2

In this work, we conducted a suite of experiments to evaluate the long-term permeability evolution of shale rocks under constant effective stress, before, during, and after interaction with supercritical carbon dioxide (scCO 2 ). To do so, we measured the time-dependent evolution of argon permeabilities for the pre- and post-reacted samples (i.e., before and after long-term interaction with scCO 2 ). In addition, we obtained permeability evolution during long-term interaction with scCO 2 . The samples showed either relatively constant permeabilities or a moderate decrease during pre reaction long-term argon tests. The permeability evolution during long-term CO 2 tests showed continuous increase, continuous decrease, or cycles of increase/decrease in permeability. The long term response of the samples to CO 2 included phenomena such as 20 (i) salt precipitation, (ii) swelling-induced cracks, and (iii) carbonate dissolution. While it is obvious that salt precipitation and swelling-induced cracks decrease and increase the permeability, respectively, the sample response to carbonate dissolution proved to be more complex and may increase or decrease the permeability. The permeability evolution during post-reaction long-term argon injection is also affected by the contribution of each of these three phenomena, during long-term interaction with CO 2 . We observe increase, decrease, and constant permeability evolution during post-reaction argon tests. Our experiments reveal that the initial permeability of the samples plays a significant role on the long-term permeability response of shales in the presence argon and scCO 2 fluids. This study shows, when shales are hydraulically fractured with CO 2 , their initial permeability has a more significant role than their permeability evolution over time.

58 GEOSCIENCES↗
DOE OSTI2018

Multi-scale and multi-technic microstructure analysis of a linear friction weld of the metastable-β titanium alloy Ti-5Al-2Sn-2Zr-4Mo-4Cr (Ti17) towards a new Post-Weld Heat Treatment

Highlights: • Soft joint showing sharp macro-zones and marked by asymmetrical process effects • Gradient of thermomechanical loads identified through progressive stages of transformation • Highly textured recrystallized β grains at the joint core with distorted β lattice • Lattices, phase fractions, microstructures and hardness homogenized after heat treatment - Abstract: Linear Friction Welding (LFW) is a solid-state joining process producing narrow joints mainly developed for the aircraft industry. The Thermo-Mechanical Processing (TMP) loads imposed on the material cause complex microstructure transformations. This study aimed at characterizing the local microstructures and crystallographic configurations to identify the mechanisms impacting the stability and the mechanical properties of a Ti17 LFW joint with the objective of establishing an innovative homogenizing Post-Weld Heat Treatment (PWHT). The process caused a narrow zone of ±2 mm from the friction interface to reach the isothermal α → β transformation temperature under a heating rate of 500 K/s followed by quenching (−100 K/s). The TMP resulted in the formation a ±3 mm wide soft Process Affected Zone (PAZ) delimited by three characteristic zones: the Welding Line (WL width ≈ 400 μm), The Thermo-Mechanically Affected Zone (TMAZ width ≈ 1 mm) and the Heat Affected Zone (HAZ). β TMP resulted in the total dissolution of the α phase in the joint core (WL + TMAZ) and formed strongly textured {110}<111> β recrystallized grains in the WL by continuous dynamic recrystallization of squeezed prior-β grains in the TMAZ. α + β TMP led to a gradual loss of hardness in the HAZ whose microstructure is similar to the one of the base material (BM) but is subject to gradual α laths dissolution due to the local temperatures experienced during LFW. A PWHT consisting in a β annealing followed by an α + β ageing resulted in a uniformly hardened weld with a homogenized Widmanstätten microstructure in the whole assembly.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Catastrophic oxidation mechanism of hyper duplex stainless steel S32707 at high temperature in air

Highlights: • High temperature oxidation behavior and mechanism of S32707 were investigated in air. • MoO{sub 3}, molten molybdate and precipitate jointly cause catastrophic oxidation at 900 °C. • Air-nitriding plays an important role in accelerating oxidation at 1000 and 1100 °C. • Synergism of MoO{sub 3}, molten molybdate and nitriding promotes catastrophic oxidation. • Disappearance of MoO{sub 3}, molybdate and nitriding enhances oxidation resistance at 1200 °C. - Abstract: High-temperature oxidation behavior and the mechanism of hyper duplex stainless steel S32707 were investigated at 900, 1000, 1100 and 1200 °C in air. Some interesting oxidation characteristics were observed, and the corresponding oxidation mechanisms were proposed. At 900 °C, oxidation follows a linear rate law. The combined actions of MoO{sub 3} volatilization, molten molybdate dissolution reaction and block-like σ phase and Cr{sub 2}N precipitation cause catastrophic oxidation. When the temperature is raised to 1000 and 1100 °C, the deleterious effects of MoO{sub 3} and molten molybdates are greatly enhanced. Moreover, undesirable air-nitriding occurs and further accelerates the oxidation. The synergistic effects of MoO{sub 3} volatilization, molten molybdate dissolution reaction and air-nitriding strongly promote catastrophic oxidation. Surprisingly, the oxidation at 1200 °C follows a near-parabolic rate law. The disappearances of MoO{sub 3}, molten molybdates and air-nitriding lead to the formation of a rather compact, complete and protective oxide layer. The oxidation resistance of the steel has been clearly improved.

36 MATERIALS SCIENCE↗
DOE OSTI2020

In-situ observation of nano-oxide and defect evolution in 14YWT alloys

Nanostructured ferritic alloys (NFAs) are considered as candidates for structural components in advanced nuclear reactors due to their excellent radiation resistance as a result of a high density of nano-oxides (NOs) in the microstructure. Therefore, gaining an understanding on the stability of NOs under irradiation is crucial. In this study, we have investigated the evolution of defects and NOs in 14YWT NFAs under in-situ Kr ion irradiation at room temperature (RT) and 450°C up to 10 dpa. It has been found that irradiations at 450°C do not create any changes in the NOs, similar to the bulk irradiations. On the other hand, elemental mapping indicates that NOs dissolve mostly after 10 dpa irradiations at RT. Thus, while defects are both annihilated and pinned by NOs at low doses (before the dissolution of NOs), glissile loops start to escape to the foil surface at high doses (after the dissolution of NOs), justifying the significantly low fraction of (111) loops compared to the literature values. Furthermore, high resolution transmission electron microscopy analysis has shown that the NOs are mostly coherent Y 2 Ti 2 O 7 particles with pyrochlore crystal structure after both RT and 450°C irradiations, similar to those observed before irradiation.

36 MATERIALS SCIENCE↗