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At least 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Modeling Interfaces to Support Low-Level Waste Disposal System Performance Assessments - 20366

In low-level waste (LLW) disposal sites, interfaces between cementitious materials, used as waste forms and/or engineered barriers, and the surrounding soil or backfill material are often encountered. Reactions across these interfaces may lead to chemical and structural alteration of the cementitious and backfill materials that may ultimately affect long-term performance. For example, the ingress of carbon dioxide from soil gas into a waste tank concrete shell at the Hanford Site or Savannah River Site (SRS) or a low-level waste disposal vault at SRS leads to carbonation of cement hydration products (e.g. portlandite, calcium-silicate hydrate or C-S-H, and ettringite). The result of carbonation is a decrease in pH in the cement paste portion of the tank wall or vault concrete structure that could ultimately lead to de-passivation of the embedded structural steel and, eventually, to cracking. Cracking can lead to increased ingress of water into the structure, corresponding increased release of constituents of concern, and to subsequent increased transport of these constituents to the surrounding environment. The mobility of trace constituents (e.g., radionuclides of concern) in waste forms may increase in response to changes in pH, pore structure, and mineralogical gradients. Depletion of portlandite results in subsequent decalcification of C-S-H that leads to changes in the cement strength and may lead to structural failure. At the boundary between waste forms and concrete vaults, the migration of sulfate ions from the salt waste form (e.g., the saltstone waste form used for LLW disposal at the Savannah River Site in Saltstone Disposal Units, or SDUs) into the barrier or vault concrete has been predicted to result in expansive mineral phase formation (or 'sulfate attack'). Expansive mineral formation could result in cracking and potential loss of structural integrity in the vault concrete. In the performance assessment (PA) for the SRS SDUs, prediction of both the carbonation and sulfate attack fronts are critical to assessing the long-term performance of these LLW disposal vaults. A general purpose geochemical reactive transport model has been developed in LeachXS/ORCHESTRA to evaluate typical interfaces for LLW disposal environments, including SDUs at SRS. The model may be used to predict the long-term performance of interfaces between cementitious materials and saltstone or backfill materials with respect to primary phases by considering mass transport, cement chemistry, geochemical speciation, and multi-ionic diffusion over interfaces between different materials. The present study compares the performance and interactions between vault concrete and saltstone waste form for a representative SDU scenario. The materials were characterized using pH-dependence leaching test (EPA 1313) and semi-dynamic transport tests (EPA 1315) with test results used to parameterize the interface model. The development of a credible inter model provides an important basis for supporting future PAs where carbonation and sulfate attack are important aging and degradation mechanisms. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Overview of Upcoming Process Improvement Efforts at the Saltstone Facilities at the Savannah River Site - 20474

The Saltstone Facilities at the Savannah River Site (SRS) process and dispose of low activity salt solution waste generated by other liquid waste facilities. Today in the Liquid Waste System (LWS), approximately 125 million liters of salt waste remain to be processed. The Saltstone Production Facility (SPF) receives the decontaminated salt waste, which is mixed with dry feeds consisting of cement, fly ash and slag to produce the saltstone. The mixed slurry is pumped to the Saltstone Disposal Units (SDUs) for safe disposal in the Saltstone Disposal Facility (SDF). To support continuous Salt Waste Processing Facility (SWPF) operations at annual processing volumes many times higher than present, significant modifications are required to ensure that the SPF has the capacity to support the throughput of salt waste. These changes include several infrastructure upgrades that are being worked through the Enhanced Low Activity Waste Disposal (ELAWD) project. In addition to infrastructure upgrades, Savannah River Remediation (SRR), the Savannah River Site's Liquid Waste Contractor for the U.S. Department of Energy, has identified a flowsheet improvement opportunity of implementing a cement-free saltstone formulation to eliminate cement from the current three component formulation. This two-component formulation would simplify the procurement, transport, off-loading, and storage of the premix materials, and increase the storage capacity for the individual components. This flowsheet, when implemented, will reduce operational risk and improve throughput necessary to achieve disposal rates necessary for SWPF operations. Research has been completed to confirm the feasibility of this formulation, with the new cement-free flowsheet expected to be implemented in the next few years. Improvements have also been identified downstream of the SPF to increase SDU utilization. Specifically, a concentrated effort has taken place to raise the fill height in SDU 6 to the full disposal height, 13 meters, to maximize the usage of each SDU in support of the liquid waste disposal mission. This improvement has been made through additional thermal modeling and improved process understanding to create a SDU flammability model and control strategy more representative of facility operations. This work will allow for the completion of construction and operational readiness for SDU 7 while filling SDU 6 to ensure there is no lapse in available space once SWPF starts up. A summary of these improvements as they relate to increased throughput will be provided along with associated status. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Enhanced pozzolanic reactivity in hydrogen-form zeolites as supplementary cementitious materials

Pozzolans rich in silica and alumina react with lime to form cementing compounds and are incorporated into portland cement as supplementary cementitious materials (SCMs). However, pozzolanic reactions progress slower than portland cement hydration, limiting their use in modern construction due to insufficient early-age strength. Hence, alternative SCMs that enable faster pozzolanic reactions are necessary including synthetic zeolites, which have high surface areas and compositional purity that indicate the possibility of rapid pozzolanic reactivity. Synthetic zeolites with varying cation composition (Na-zeolite, H-zeolite), SiO 2 /Al 2 O 3 ratio, and framework type were evaluated for pozzolanic reactivity via Ca(OH) 2 consumption using ion exchange and in-situ X-ray diffraction experiments. Na-zeolites exhibited limited exchange reactions with KOH and Ca(OH) 2 due to the occupancy of acid sites by Na + and hydroxyl groups. Meanwhile, H-zeolites readily adsorbed K + and Ca 2+ from a hydroxide solution by exchanging cations with H + at Brønsted acid sites or cation adsorption at vacant acid sites. By adsorbing cations, the H-zeolite reduced the pH and increased Ca 2+ solubility to promote pozzolanic reactions in a system where Ca(OH) 2 dissolution/diffusion was a rate limiting factor. High H-zeolite reactivity resulted in 0.8 g of Ca(OH) 2 consumed per 1 g of zeolites after 16 h of reaction versus 0.4 g of Ca(OH) 2 consumed per 1 g of Na-zeolite. The H-zeolite modulated the pore fluid alkalinity and created a low-density amorphous silicate phase via mechanisms analogous to two-step C-S-H nucleation experiments. Finally, controlling these reaction mechanisms is key to developing next generation pozzolanic cementitious systems with comparable hydration rates to portland cement.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Estimation of constituent properties of concrete materials with an artificial neural network based method

Multi-scale models are developed for heterogeneous concrete materials to estimate their macroscopic mechanical properties in terms of micro-structural data. One crucial challenge of those models is the identification of local properties of constituent phases. In this paper, we present an efficient method based on Artificial Neural Networks (ANN). Typical concrete materials are taken as example. A macroscopic analytical strength criterion is established from three steps of nonlinear homogenization procedure. The macroscopic strength of materials is determined as a function of the frictional coefficient and cohesion of solid cement particles at nanometer scale, intra-particle pores, inter-particle pores and aggregates (inclusions). The objective is to identify the nanoscopic frictional coefficient and cohesion of cement particle from measured macroscopic values of uniaxial compression and tensile strengths. For this purpose, a numerical method based on the ANN is developed. With the analytical macroscopic strength criterion, sensitivity studies are first realized to identify the most important micro-structural parameters influencing the macroscopic strength of concrete. A simplified analytical macroscopic strength criterion is then proposed. A large dataset is further constructed through the inversion of the analytical strength criterion by using the aggregates volume fraction, porosity, macroscopic uniaxial tensile and compressive strengths as input variables and the frictional coefficient and cohesion of cement particles as output unknowns. An ANN model containing four hidden layers and 100 neurons in each layer is constructed and trained by using this dataset. Various types of validation of the ANN model are performed. It is found that the proposed ANN based model can effectively predict the frictional coefficient and cohesion of porous cement paste at the microscopic scale with a very good accuracy.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Direct observation of C 3 S particle dissolution using fast nano X-ray computed tomography

Tricalcium silicate (C 3 S) occupies 50 % to 70 % of ordinary portland cement (OPC) by mass and it is an important component affecting the hydration of OPC [1], [2], [3], [4], [5], [6], [7]. Generally, the hydration of C 3 S is described by two processes: the dissolution of C 3 S particles and the precipitation of hydration products. While it is understood that the dissolution rates of C 3 S vary with time, more precise measurements are needed to understand this process. Many mechanisms have been proposed to explain the time-evolving dissolution rates of C 3 S [2]. The metastable barrier hypothesis suggests that a thin metastable layer of hydrates forms around the C 3 S particle surface and prohibits the access of grains to the aqueous solution [8], [9], [10], [11], [12]. The slow dissolution step hypothesis suggests that the increased ion concentration from the initial reaction delays the C 3 S dissolution [2], [13], [14], [15], [16], [17]. More recent publications suggest that C 3 S may react differently depending on the existence of crystallographic defects [18], [19], [20]. Etch pits are thought to open on the particle surface during the initial reaction and this contributes to the C 3 S dissolution [21], [22]. As hydrates precipitate and cover these highly reactive surfaces, hydration slows down and the induction period starts [18], [23], [24], [25], [26]. Many experiments have been conducted to test the aforementioned mechanisms. Some hydration studies utilize bulk measurements, such as isothermal calorimetry [27], [28], [29], pore solution analysis [30], quasi-elastic neutron scattering [31], and nuclear magnetic resonance spectroscopy [32], [33]. One limitation of these measurements is that they do not provide direct and detailed information on the individual C 3 S particles. Some other studies utilize imaging techniques, such as scanning electron microscopy (SEM) [34], [35], [36] and transmission electron microscopy (TEM) [37]. However, SEM/TEM cannot track the evolution of individual particles throughout hydration [34], [35], [38], [39], [40] and they do not give insights into the microstructure of materials before hydration [34], [35], [39]. This makes it challenging to draw strong conclusions from only SEM or TEM observations. Synchrotron X-ray tomography techniques have been used more broadly in recent years to study cement hydration. They are not only non-destructive but also able to image a sample in full 3D with resolutions that can reach from micron to nanoscale. Nano computed tomography (nCT) is one technique that has been applied to study cement hydration at the nanoscale [26], [41]. A typical nCT can reach a pixel size from 15 to 65 nm, providing enough detail for observing features <1 μm. However, nCT often takes >0.5 h to finish one scan. This makes the application of this technique on continuous scans for in-situ observations challenging. Fast X-ray computerized tomography (fCT) is another technique that has shown success in studying the time-evolving cement microstructures [20], [42], [43], [44], [45], [46], [47], [48], [49]. Due to the high flux of the X-ray beam from the synchrotron ring, fCT allows a scan to be captured within 1 min at a pixel size of 1 μm. This allows a paste sample to be continuously scanned during the hydration process. However, the micron-sized resolutions limit does not provide detailed insights for particles <5 μm [20], [49]. Fortunately, the combination of nCT and fCT has allowed the development of fast nano X-ray computed tomography (fnCT). fnCT can capture a 3D data set in <2 min at a pixel size of 50 nm. This makes this procedure an exciting method to evaluate hydrating pastes. fnCT collects multiple X-ray radiographs at various rotation angles and generates a 3D model of the scanned sample, which is also referred to as a 3D tomography [50], [51]. In one tomography, the X-ray absorptions of different components (e.g., C 3 S and hydrates) differ as functions of density and chemistry [52], [53]. These X-ray absorption contrasts can be used to extract detailed information about the 3D microstructure [26], [54], [55]. In this paper, fnCT is used to collect time-lapse tomographs of hydrating C 3 S paste from 18 min after mixing to 7 h of hydration. The bulk measurements of anhydrous C 3 S, as well as the microstructural changes of individual C 3 S particles, are directly observed, quantified, and discussed. The dissolution behavior of C 3 S particles at various size scales is systematically analyzed and compared. This work aims to find the relationship between the size of C 3 S particle sizes and their dissolution rates. This provides significant insights into the early-age hydration of C 3 S on length and time scales not previously possible. Because of the magnitude of the data and the substantial amount of observations, this work will solely focus on the change in the anhydrous particles. Changes in the hydration products will be reported in future work.

42 ENGINEERING↗
DOE OSTI2020

Multi-physics modeling of injected nanoparticles effect on remediation of CO 2 leakage through cracks

One potential risk in CO 2 sequestration is the leakage of carbon dioxide, which can result in contamination of underground water, creating potential threats to existing ecosystems. The common leakage pathway is through the pre-existing fractures or discontinuities within cement in the wellbore, incurred by the environmental conditions imposed on the cement. Injecting nanoparticles into pre-existing cracks is one of the most recently proposed ideas for mitigating fracture propagation in cement CO 2 sequestration. To demonstrate the feasibility of this new technology, a numerical approach was taken in this work, as it is challenging to investigate it in a laboratory setting. We proposed a coupled ALE (Arbitrary Lagrangian–Eulerian)–DEM (Discrete Element Method)–peridynamic modeling strategy within the LS-Dyna package to investigate the intertwined interaction among the CO 2 fluid flow, native fluid (e.g., brine), particle clusters, and cracks within the cement. The numerical results demonstrate that injected nanoparticles can effectively reduce the pressure exerted on the crack surface. Accordingly, the potential fracture propagation at the crack tip would be reduced compared to corresponding cases without nanoparticels as pressurized by fluid flow. This result verifies the effectiveness of proposed nanoparticle injection technology. Finally, using this established modeling strategy, the effect of filling particles on the fracture mitigation for different crack geometries (e.g. particle cluster patterns, aspect ratio of crack aperture and length) and CO 2 reservoir pressure are examined. The result shows that injected particles successfully reduce the fracture propagation in these scenarios.

42 ENGINEERING↗
DOE OSTI2024

Strategies for Developing High-Volume Fly Ash Concrete with High Early-Age Strength for Precast Applications

Partial replacement of portland cement with supplementary cementitious materials (SCMs), such as fly ash, is an effective strategy for improving durability and reducing the CO 2 footprint of concrete. However, using high-volume fly ash (HVFA) binders in precast and prestressed concrete is currently limited; largely due to reduced early-age strength development that impedes rapid production and prestressing of precast concrete. To investigate and address this challenge, HVFA mortars with a minimum of 40% fly ash by mass of cementitious materials were developed and tested in this study. Two fresh fly ashes (an ASTM C618 Class F and a Class C) and a landfilled fly ash (Class F) were included. Various strategies for improving the early strength were evaluated, including gypsum optimization, chemical accelerators, steam curing, use of CSA cements, and adding other reactive SCMs like silica fume, calcined clay, and slag cement. Steam curing and the use of CSA cement at high dosages (40% of total binder) were found to be the most successful strategies across all three fly ashes. Additionally, significant improvements were observed with gypsum optimization (for Class C fly ash) and the use of accelerators (for Class F fly ashes), and these strategies are likely to be more feasible considering later-age strength and economic viability. Interestingly, HVFA mixtures made with the landfilled fly ash used in this study were able to achieve high early strengths with water-to-cementitious materials ratio adjustment alone. As a result, these HVFA mixtures were also found to be less responsive to accelerators when compared to the fresh Class F fly ash, highlighting an important distinction between the materials despite the similarity in chemical composition.

42 ENGINEERING↗
DOE OSTI2020

Application of end-of-shift respirable crystalline silica monitoring to construction

A pilot project was conducted to determine the effect of common construction dusts as interferences in a new portable end-of-shift (EoS), direct-on-filter (DoF) sampling and analysis method for respirable crystalline silica (RCS), in this case, quartz. Construction dusts were prepared from plaster, drywall, cement and brick by grinding, aerosolizing, and collecting respirable dust with high flow rate cyclones. Filters were loaded with different levels of commercial α-quartz powder Min-u-Sil 5, and different levels of interfering dusts, singly and in combination. Samples were analyzed by Fourier Transform Infrared Spectroscopy (FTIR). Good correlations were found between nominal quartz loading (0 µg, 25 µg, 50 µg, and 100 µg) adjusted for quartz in the interfering dust and FTIR absorbance alone and in the presence of all interfering dusts. The slopes of the correlations were similar whether the loading was quartz without interference, or with plaster, drywall, and cement dusts, regardless of quantity. The results show that (a) plaster and drywall dusts do not interfere substantially; (b) cement does not interfere, but a change in the intercept suggests an effect on the background absorbance of the filter; and (c) in addition to having a substantial quartz content, brick dust contains an additional material, probably a silicate mineral, which interferes with the quartz peak. Thus, the presence of cement leads to lower quartz values and brick leads to higher values, but overall, 83% of the quartz contents predicted from the calibration data agreed within 50% of the adjusted nominal loadings within the range 20–110 µg. This result is encouraging given the high levels of interfering dusts. Nine samples loaded with smaller amounts of all four dusts together gave results within 25% of the adjusted nominal loadings. A single mixture addition of the dusts to the filter gave tighter variance in results than sequential additions. Unexpectedly, the two Certified Reference Materials (CRMs) 1878a and 1878b, gave different results when used to calibrate XRD analysis of Min-u-Sil 5.

42 ENGINEERING↗
DOE OSTI2025

Developing a Prototype Methodology to Rank CO2-EOR Wells and Assess Their Reuse Potential for Geologic Carbon Storage

This paper presents a prototype methodology to assess the possible transition of Class II carbon dioxide-enhanced oil recovery (CO2-EOR) wells to Class VI wells. The focus is on wellbore construction materials—casing, cement, tubing, and the packer—and includes comprehensive workflows to evaluate these materials, with primary emphasis on compliance with Environmental Protection Agency (EPA) Class VI well construction and conversion guidelines. These workflows systematically assess material properties and performance criteria to ensure regulatory compliance and optimize long-term wellbore integrity and functionality. Utilizing Python scripts and JavaScript Object Notation (JSON) representations, the study automates checks on digitized Texas Railroad Commission (TRRC) data to rank wells based on workflow criteria. By emphasizing critical factors such as casing integrity, cementing techniques, tubing compatibility, and packer selection, the methodology helps well owners and operators prioritize wells for potential reuse as CO2 injection wells. Given limitations in digitized data, manual user verification is required in some sections. Future improvements include integrating non-digitized data through web scraping and machine learning techniques. This research serves as a practical guide for stakeholders, supporting environmental compliance and sustainable well operations.

geologic carbon sequestration↗
DOE OSTI2021

Time Dependence of Methane Generation Rates from Saltstone

This report documents the tests performed to address the requirements listed in the Technical Request, which resulted in a Task Technical & Quality Assurance Plan (TTQAP) and a Run Plan to obtain the required information. The research expands previous scoping work to better understand methane generation in the Saltstone Disposal Facility (SDF). That scoping work demonstrated that methane is produced when sulfide-containing material is added to methylmercury (MeHg), which is found in the SDF Tank 50 feed waste. When Tank 50 waste is combined with grout premix solids dry feed ingredients of cement, slag cement, and fly ash, sulfides are released from the slag cement component of the premix. The prior testing results showed that while the concentration of total mercury was not affected in the pH 14 waste, the MeHg likely reacted with the sulfide contained in the slag. The scoping tests were performed in sealed reactors and thus, methane generation was not measured continuously; rather, it was measured after one hour and after 24 hours. After 24 hours, a large percentage of the MeHg was converted to methane, but after 1 hour only a small percentage of methane was released. It is noteworthy that the methane generation rate (MGR) was greater at the one-hour measurement. The data compiled from the scoping work needed to be expanded to better understand the generation of methane released from grout mixed with Tank 50 waste. This expanded study developed a more extensive knowledge of how and when methane is generated to inform the Documented Safety Analysis (DSA) of the SDF. As such, employing 8 sealed reactors, the methane generation time periods were extended to 2, 4, 6, 18, 30, 48, 72, and 96 hours (4 days). Results are documented herein to determine the capacity for MeHg, contained within Tank 50 salt solution (T50SS) simulant, to produce methane when mixed with saltstone dry feed ingredients, i.e., individual components (cement, slag, and fly ash) or a combination of those components.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

High-performance concrete mix for precast wythes

A lightweight concrete composition includes the concrete components, per yd3 of concrete: Type III Portland cement (lb/yd3) 200-900; metakaolin (lb/yd3) 100-520; calcium sulfoaluminate cement (CSA) (lb/yd3) 40-840; 3/8″ lightweight expanded slate aggregate (lb/yd3) 70-550; lightweight fine expanded slate aggregate (lb/yd3) 300-550; expanded glass fine aggregate (0.5-1 mm) 35-90 (lb/yd3); expanded glass fine aggregate (1-2 mm) 35-90 (lb/yd3); water (lb/yd3) 300-350; CSA cement set retarder 0.015 to 0.06 oz per lb of CSA cement; high-range water-reducing admixture 120-1000 (fl. oz/yd3); hydration controlling admixture 0-80 (fl. oz/yd3); reinforcing non-metallic lightweight fibers <1.5″ in length 0-8 (lb/yd3); wherein the concrete has a flexural strength of at least 600 psi at 12 hours, a density of 95 to 110 lb/ft3, and a compressive strength at 28 days of at least 7,000 psi. A lightweight concrete wythe and method of making a lightweight concrete wythe are also disclosed.

Hun, Diana E.↗
DOE OSTI2022

Biochar as a Building Material: Sequestering Carbon and Strengthening Concrete

It is possible to offset the carbon footprint of concrete by 60 kg (132 lbs) per cubic yard of ready-mix by deeply sequestering carbon with an engineered biochar additive. Our multidisciplinary team specializing in char production and cementitious materials has demonstrated that for every ton of cement, adding 100 kg of engineered biochar will not only lock in carbon, but also strengthen concrete in all key dimensions via enhancements to hydration and integration into the hardened matrix. As a non-chemical, inert additive the cement sequestration (CemSeq) char product can fully complement other powerful tools to reduce cement emissions and unlock the possibility for carbon negative concrete by 2050. The key findings of our initial research have shown that to achieve this the following are required: tailored milling of the char, using fast pyrolysis to produce the char, and modulating the cement flowability.

biochar↗
DOE OSTI2022

Experimental study on nanoparticle injection by using a lab-scale wellbore system

After long-term underground storage of CO 2 gas, leakage generated from the cement annulus in the wellbore system is often detected due to unbalanced pressure, chemical attack, etc. Here in this paper, nanoparticle injection technology is introduced to inject different types of nanoparticles into the cementitious material for repairing the leakage paths through electrochemical means. The pressure vessel is designed and built to provide a realistic underground environment with high pressure and high temperature. The testing results are evaluated by the saturate-drying method, charge-passed method, and X-ray microscopy (XRM) test. The results consistently show that all types of nanoparticles tested in this paper can be successfully driven into the cement annulus within the wellbore system. The pressure (6.89 MPa) and temperature (80 °C) in the pressure vessel, and the surrounding rock can directly affect the injection effectiveness. The nanoparticle injection technology is proven to be beneficial to the cracked cement annulus for preventing the leakage of CO 2 gas through the lab-scale wellbore system.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Assessment of asymmetrical rheological behavior of cementitious material for 3D printing application

Among the multiplicity of construction methods based on digital concrete technologies, the most common one remains the extrusion-based process. Two opposed strategies have been developed in order to print a concrete structure using extrusion: the first one emphasizes the ease-of-pumping of material which is massively accelerated to ensure the stability of the structure, when leaving the extruder; the second one uses a firm mortar able to sustain the own weight of the structure during the printing, without requiring any accelerator. Both methods have their pros and cons and don't imply the same rheological requirements. Most of the recent literature assumes that both types of material (fluid and firm) follow the same trend of behavior and obey to the Von Mises plasticity criterion, while it has been demonstrated that firm cement-based materials can exhibit a pressure dependent behavior. Moreover, rheological study is mainly based on shear rheometry, while the extrusion-based printing process requires a description of the rheological behavior in compression to predict the global stability of the structure, and in tension to prevent cracks formation. This paper investigates the fresh behavior of cement paste and mortar under different solicitations (shear, compression, tension) for different water to cement ratios. The analysis of these results allows to describe the transition between a ductile fluid material (symmetrical in tension and compression) that obeys to a Von Mises plasticity criterion, and a brittle and firm material (asymmetrical in tension and compression) that requires a pressure dependent plasticity criterion in order to predict its strength under a given solicitation.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A dissolution model of alite coupling surface topography and ions transport under different hydrodynamics conditions at microscale

Portland cement is the most produced material in the world. The hydration process of cement consists of a group of complex chemical reactions. In order to investigate the mechanism of cement hydration, it is vital to study the hydration of each phase separately. An integrated model is proposed in this paper to simulate the dissolution of alite under different hydrodynamic conditions at microscale, coupling Kinetic Monte Carlo model (KMC), Lattice Boltzmann method (LBM) and diffusion boundary layer (DBL). The dissolution of alite is initialised with KMC. Two Multiple-relaxation-time (MRT) LB models are used to simulate the fluid flow and transport of ions, respectively. For solid-liquid interface, DBL is adapted to calculate the concentration gradient and dissolution flux. The model is validated with experiment from literature. The simulation results show good agreements with the results published in the literature.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Strategies for control and mitigation of efflorescence in metakaolin-based geopolymers

Efflorescence can be harmful to material performance as a consequence of microstructural changes due to leaching and carbonation of alkalis. This article identifies mechanisms of efflorescence in metakaolin-based geopolymers, and approaches to reduce free/mobile alkali cations and pore network connectivity, and hence reduce efflorescence. Mechanical, mass transport and microstructural properties are assessed in metakaolin-based geopolymer cements produced using different alkali concentrations in the alkali activator and substitution/addition of blast furnace slag, silica fume, calcium aluminate cement, silicone oil and a dispersive admixture. The most effective strategy to reduce efflorescence results from increasing Si/Al in the geopolymer gel by addition of soluble silicate, silica fume or silicone oil. Addition of calcium aluminate cement or a dispersive admixture also reduce efflorescence, but are less effective. These results confirm that efflorescence may be reduced by controlling the amount of soluble silicates and reducing free alkali cations in geopolymers, providing enhanced performance and durability.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Synthesis and characterisation of alites from reduced basic oxygen furnace slags

Basic oxygen furnace slags (BOFS) are by-products of the steelmaking process. Several researchers have studied the production of Portland cement clinker and metallic iron from BOFS via a reductive treatment. }In this study, we applied a carbothermal reduction of BOFS in a technical-scale electric arc furnace and characterised the clinker-like products. Those clinker-like non-metallic products (NMPs) had a chemical and mineralogical composition comparable to clinker for ordinary Portland cement (OPC) and contained large elongated alite crystals as major component. The pure NMPs reacted more slowly and achieved a lower degree of hydration compared with commercial OPC. }If the reactivity of the products can be further increased by employing specific adaptations, it can be used as a full clinker substitute for OPC. Nevertheless, it is also an option to use the material without further modifications as a cement component or concrete addition, which contributes to the strength development in both cases.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Accelerated carbonation and structural transformation of blast furnace slag by mechanochemical alkali-activation

Alternative cements and production routes are necessary to offset the considerable global CO 2 emissions of Portland cement production. The combination of alkali-activation and mechanochemical milling in a CO 2 rich atmosphere is a promising green direction for synthesizing cementitious material as it upcycles hazardous material (slag) while capturing wt% of CO 2 during synthesis. We investigate the resulting structural transformations incurred during synthesis and hydration using a suite of characterization techniques including solid-state 27 Al, 29 Si, and 13 C NMR. The local aluminosilicate network structure of the processed clinker is best described by a melilite-type structure. Upon hydration, the network polymerizes to form a calcium, sodium aluminosilicate hydrate gel. The synthesis route also creates various metastable carbonates and bicarbonates from captured CO 2 and alkali-additives that transform into stable carbonate phases like calcite, aragonite, and gaylussite, after hydration. These findings indicate accelerated carbonation reactions occur during clinker production and demonstrates novelty as a green cement technology.

36 MATERIALS SCIENCE↗