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At least 217 records · Page 12

Effect of polycarboxylate ether on the expansion of ye'elimite hydration in the presence of anhydrite

Polycarboxylate ether (PCE), a commonly used superplasticizer, is known to influence the morphology of ettringite during the early hydration of C{sub 3}A- and ye'elimite-containing cements. According to existing theories, such morphological changes may be crucial to the expansive behavior of these cements. This paper studied the expansion of ye'elimite-anhydrite pastes and found the use of PCE to reduce expansion after 4 days of curing. Hydration studies were conducted by calorimetry, X-ray diffractometry, scanning electron microscopy, mercury intrusion porosimetry, inductively coupled plasma–optical emission spectrometry, and X-ray microtomography. The results show that the influences of PCE on the morphology of ettringite and the hydration of ye'elimite were quite small after 2 days. Based on the crystal growth theory, the range of pores in which ettringite can grow was calculated to explain the observed expansive behaviors. The presence of ettringite nano-crystals in aluminum hydroxide was also revealed and considered as a possible expansion mechanism.

36 MATERIALS SCIENCE↗

Electromagnetic wave absorption of multifunctional cementitious composites incorporating polyvinyl alcohol (PVA) fibers and fly ash: Effects of microstructure and hydration

Highlights: • The cementitious composite shows excellent wide-band electromagnetic wave absorption in a frequency range of 2–18 GHz. • The PVA fibers and the fly ash change the dielectric properties of the cementitious composite by Debye polarization. • The iron oxide of the cementitious binders contributes to the magnetic properties of the composites. • The impacts of the microstructure and the hydration of the cementitious composite on its microwave absorption are analyzed. This paper devises a novel method for the adjustment of the pore structure and the hydration of cement to improve the electromagnetic wave absorption of the cementitious composites incorporating polyvinyl alcohol (PVA) fibers and fly ash in a frequency range of 2–18 GHz. The underlying mechanism of the absorption is investigated to explore the possibility of the structural and functional integration of these composites. The electromagnetic parameters of the prepared cementitious composites and those of the raw materials are analyzed in a frequency range of 0.5–18 GHz. Moreover, the pore structure and the chemical environment of the cementitious composites are examined by mercury intrusion porosimetry (MIP), back-scattered electron detector (BSE), and X-ray photoelectron spectroscopy (XPS). The results indicate that the PVA fibers and the high-volume fly ash have a positive effect on electromagnetic wave absorption of the cementitious composites through the adjustment of their pore structure and hydration.

36 MATERIALS SCIENCE↗

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↗

Continuous optical in-situ pH monitoring during early hydration of cementitious materials

A luminescent sensor technique for pH analyses has been tested in cementitious media. The optical sensors monitor in-situ pH every 5 s during early hydration reactions over a period of 100 h from initial fluid up to consolidated stage. The pH development was analysed in calcium aluminate, calcium sulfoaluminate and OPC/slag cements up to a pH level of 13.3 and directly correlated with the heat of hydration. Thus tracing the dissolution and formation processes of solid phases via pH sensor monitoring is possible. This measurement technique enables the recording of continuous and highly reproducible pH data sets from slurries, pastes, and hardening materials leading to new vistas for individual (trans)formation pathways of solids, hydration and consolidation reactions in high alkaline cementitious systems.

36 MATERIALS SCIENCE↗

Nanostructural evolution of Al(OH)3 gel formed by the cubic and orthorhombic ye'elimite clinkers of calcium sulfoaluminate cements in an ultra-wide hydration temperature range

This paper investigated the influence of hydration temperature on the nanostructure of the AH{sub 3} phase formed in calcium sulfoaluminate cements. Orthorhombic ye'elimite (st-ye'elimite) and cubic ye'elimite (ss-ye'elimite) were hydrated in an ultra-wide temperature range (5–220 °C). Results showed that the AH{sub 3} phase formed by ss-ye'elimite was always microcrystalline in nature at various curing temperatures (5–130 °C), and transformed into the AlOOH phase at 150 °C and above. However, the AH{sub 3} phase formed by st-ye'elimite grew from a microcrystal to a favorable crystal as the temperature increased, and transformed into the AlOOH phase at 170 °C and above. The nanostructure of hydration products was further investigated using TEM/SAED analysis together with FE-SEM images, directly evidencing that the formed AFm-12 phase was single-crystal in nature, and the formed AH{sub 3} phase was microcrystalline at low temperatures and grew into single-crystal hexagonal prisms with the preferred growth direction along [001] direction at high temperatures.

36 MATERIALS SCIENCE↗

A step-wise ion hydration model of aqueous electrolyte solution: The 2:2, 2:1 and 1:2 punches

In prior work we showed that the current step-wise hydration framework shows promise for modeling the concentration-activity relationship in aqueous solutions of ions representing 1:1 electrolytes, alcohols, and sugars, and accurately predicting the partitioning of the water between the bound (hydrated) pool and an unbound (free) pool. Here, in the current work, we continue developing this framework by applying it to ions representing 2:2, 2:1 and 1:2 electrolyte in aqueous solutions. Properly treating ion hydration as an ideal solution along with employing mean spherical approximation of the long-range electrostatic interactions yields an accurate model for most electrolytes considered. This simple model of aqueous solutions is robust for electrolytes and organic solutes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Unexpected Hydroxide Ion Structure and Properties at Low Hydration

Understanding the behavior of hydroxide ions in aqueous and non-aqueous media is fundamental to many chemical, biological, and electrochemical processes. Research has primarily focused on a single fully solvated hydroxide ion, either as an isolated cluster or in bulk. This work presents the first computational study to consider hydroxide under low hydration levels in detail, where the anion may not be fully solvated. Under such conditions, we find that the anions are predominantly present as unique water-bridged hydroxide pair complexes, distinct from previously reported structures under fully hydrated conditions. Although similar hydroxide pair structures were previously reported, we analyze these structures for the first time in the disordered liquid state where they are found to be unusually stable in the presence of bulky quaternary ammonium cations. Our findings help explain the unusual diffusion behavior as well as the higher reactivity of hydroxide anions observed under low hydration conditions.

computational studies↗

Accurate Modeling of Bromide and Iodide Hydration with Data-Driven Many-Body Potentials

Ion–water interactions play a central role in determining the properties of aqueous systems in a wide range of environments. However, a quantitative understanding of how the hydration properties of ions evolve from small aqueous clusters to bulk solutions and interfaces remains elusive. Here, we introduce the second generation of data-driven many-body energy (MBnrg) potential energy functions (PEFs) representing bromide–water and iodide–water interactions. The MB-nrg PEFs use permutationally invariant polynomials to reproduce two-body and three-body energies calculated at the coupled cluster level of theory, and implicitly represent all higher-body energies using classical many-body polarization. Further, a systematic analysis of the hydration structure of small Br - (H 2 O) n and I - (H 2 O) n clusters demonstrates that the MBnrg PEFs predict interaction energies in quantitative agreement with “gold standard” coupled cluster reference values. Importantly, when used in molecular dynamics simulations carried out in the isothermal-isobaric ensemble for single bromide and iodide ions in liquid water, the MB-nrg PEFs predict extended X-ray absorption fine structure (EXAFS) spectra that accurately reproduce the experimental spectra, which thus allows for characterizing the hydration structure of the two ions with high level of confidence.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Accuracy in Resolving the First Hydration Layer on a Transition-Metal Oxide Surface: Experiment (AP-XPS) and Theory

Understanding the equilibrium conditions at the metal oxide/aqueous interface is a key component toward visualizing the structure of water in confined environments and differentiating the catalytic activity of transition-metal oxides. While ambient pressure X-ray photoelectron spectroscopy (AP-XPS) has been the primary technique to investigate the formation of a hydration layer on many surfaces, results over the extended relative humidity (RH) range accessible experimentally have not been compared quantitatively to theoretical predictions. With the use of first-principles theoretical methods and accumulated knowledge of AP-XPS spectral analysis, we do so here for a model surface, TiO 2 -terminated undoped SrTiO 3 (100) (STO). The measured distribution of OH and H 2 O coverages from vacuum up to the first hydration layer is in good agreement with a static density functional theory (DFT) configuration involving partial dissociation of H 2 O per Ti-atom mediated by H-bonding. Furthermore, ab initio molecular dynamics (AIMD) simulations at 300 K for select coverages (1/4, 1/2, and 1 ML) test the role of fluctuations and entropy in the competition between adsorption and dissociation with coverage. This comparison between theory and experiment for OH and H 2 O coverages on STO provides a foundation for a more quantitative assessment of the first hydration layer and associated competition between adsorption, dissociation, and H-bonding on transition-metal oxide surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Thermochemical Insights into Stability and Hydration of Ion-Exchanged Zeolite ZK-5 (KFI Framework)

Extra-framework cations not only have a great impact on the structure of zeolites but also affect energetics and absorption of guest molecules. To investigate the stability and hydration of ion-exchanged zeolite ZK-5, high-temperature oxide melt solution calorimetry and direct water absorption calorimetry were used to reveal the influence of ion exchange on formation enthalpies and hydration processes. Formation enthalpies from oxides suggest that exchanging K + and Cs + with protons leads to destabilization of H-ZK-5, which is accompanied by the transition to an amorphous phase at high temperature. Water absorption and corresponding enthalpies are also affected by charge-compensating cations, for example, Na + ions in Na-ZK-5 promote the confinement of water molecules and generate higher water content and more exothermic absorption enthalpies. It is found that average ionic potentials are insufficient to explain formation enthalpies at different hydration levels, particularly for H-ZK-5 with complex cation forms. Instead, formation enthalpies from oxides generally become less exothermic as the distortion of the zeolite framework increases when replacing cations or absorbing/desorbing water molecules. Furthermore, this thermochemical study demonstrates the critical role of extra-framework cations and documents the complexity of ion exchange effects in zeolites with complicated topology and cation distribution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Proton Dissociation and Delocalization under Stepwise Hydration of Zeolite HZSM-5

The protonation behavior of zeolite Brønsted acid sites (BAS) in the presence of water is important for the performance of these widely used catalysts. Despite extensive study, the number of water molecules necessary for deprotonation is not well understood, in large part because experiments have been unable to access this information. In this work, we report experimental evidence for full deprotonation of the BAS in the presence of two or more water molecules, with a deprotonation energy of 1.6 kcal/mol. Linear IR absorption and 2D IR spectra were measured over a wide range of controlled hydration levels from 0.5 to 8.0 equivalents of H 2 O/Al at a constant temperature. Distinct spectral signatures of the protonated BAS and excess proton are identified, and their hydration dependence is analyzed quantitatively. Using the experiment as a benchmark, ab initio molecular dynamics simulations are reported that reproduce the experimental trends in the protonation state and IR spectra. The proton charge position and delocalization are quantified in clusters of 1–8 H 2 O molecules using the recently developed rCEC method. This analysis provides insight into the proton structure in confined water clusters, showing that the excess charge remains relatively localized between two oxygen atoms across the hydration range.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Hydration and Restructuring of Polar Polymer Interfaces: Implications in Antifouling and Responsive Materials

Manipulating polymer interfaces is crucial for understanding how structure influences function in applications spanning biofouling prevention to energy storage. Moreover, observing how polymers adapt their microscopic structure to changes in their local environment can reveal essential properties that govern their performance in such applications, providing key insights into how to design more effective interfaces. Here, in this study, a series of “grafting-from” polymer brushes with side chains varying in charge, are probed by sum frequency generation (SFG) and modeled using all-atom molecular dynamics (MD) simulations to elucidate how chemical makeup and charge mediate interfacial restructuring in dry versus hydrated states. Results show that charge, in progressing from nonpolar to cationic to zwitterionic, results in dramatic changes in interfacial structure and overall hydration. While net neutral systems, regardless of bulk phase polarity, show minimal interfacial water structuring, the cationic species exhibits strong bulk water signals from the surface potential. Meanwhile, the polymer brushes themselves restructure in water differently independent of charge, impacting the functional groups that are presented to the aqueous phase. Nonpolar and cationic species for instance undergo a change in alkyl group orientations to accommodate hydrating water molecules, whereas the zwitterionic polymer becomes completely disordered in water. Overall, the structure-based behavior trends presented herein have implications in antifouling applications and responsive material interfaces.

biointerface↗

Understanding Charge Storage in Hydrated Layered Solids MOPO 4 (M = V, Nb) with Tunable Interlayer Chemistry

Hydrated layered solids are interesting charge storage hosts with potentially high electrochemical activity and interlayer tunability. Although it is often possible to tune their interlayer distance by a pillaring strategy, the poor electrochemical stability of such artificial structures remains a major issue in device operation. Here we investigate the charge storage properties of MOPO 4 (M = V, Nb) hydrates with a nanosheet morphology to understand the influence of the interlayer environment on cycling stability, as well as ion selectivity. While in hydrated VOPO 4 interlayer H 2 O molecules act as compressible springs to enable fast Li-/Na-ion transport kinetics and reasonable structural reversibility, NbOPO 4 layers with bridging PO 4 groups serving as permanent linkers exhibit highly stable cyclability for Li-ions, owing to a zero-volume-change ion transport process. However, the latter suffers from a much larger migration energy barrier for Na-ions. Lastly, our findings not only highlight a structurally intriguing material system, but also provide insights into reviving materials with an originally unstable interlayer chemical environment, and shed light on the design principles for creating electrochemically stable charge storage hosts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Quest for an Optimal Methane Hydrate Formation in the Pores of Hydrolytically Stable Metal–Organic Frameworks

Porous metal–organic frameworks (MOFs) capable of storing a relatively high amount of dry methane (CH 4 ) in the adsorbed phase are largely explored; however, solid CH 4 storage in confined pores of MOFs in the form of hydrates is yet to be discovered. Here we report a rational approach to form CH 4 hydrates by taking advantage of the optimal pore confinement in relatively narrow cavities of hydrolytically stable MOFs. Unprecedentedly, we were able to isolate methane hydrate (MH) nanocrystals with an sI structure encapsulated inside MOF pores with an optimal cavity dimension. Furthermore, it was found that confined nanocrystals require cavities slightly larger than the unit cell crystal size of MHs (1.2 nm), as exemplified in the experimental case study performed on Cr- soc -MOF-1 vs smaller cavities of Y- shp -MOF-5. Under these conditions, the excess amount of methane stored in the pores of Cr- soc -MOF-1 in the form of MH was found to be ≈50% larger than the corresponding dry adsorbed amount at 10 MPa. More importantly, the pressure gradient driving the CH 4 storage/delivery process could be drastically reduced compared to the conventional CH 4 -adsorbed phase storage on the dry Cr- soc -MOF-1 (≤3 MPa vs 10 MPa).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Physical Properties and Gas Hydrate at a Near-Seafloor Thrust Fault, Hikurangi Margin, New Zealand

The Papaku Fault Zone, drilled at International Ocean Discovery Program (IODP) Site U1518, is an active splay fault in the frontal accretionary wedge of the Hikurangi Margin. In logging-while-drilling data, the 33-m-thick fault zone exhibits mixed modes of deformation associated with a trend of downward decreasing density, P-wave velocity, and resistivity. Methane hydrate is observed from ~30 to 585 m below seafloor (mbsf), including within and surrounding the fault zone. Hydrate accumulations are vertically discontinuous and occur throughout the entire logged section at low to moderate saturation in silty and sandy centimeter-thick layers. In this paper, we argue that the hydrate distribution implies that the methane is not sourced from fluid flow along the fault but instead by local diffusion. This, combined with geophysical observations and geochemical measurements from Site U1518, suggests that the fault is not a focused migration pathway for deeply sourced fluids and that the near-seafloor Papaku Fault Zone has little to no active fluid flow.

58 GEOSCIENCES↗

Dynamics of Gas Bubbles From a Submarine Hydrocarbon Seep Within the Hydrate Stability Zone

We validate a new model for mass transfer and bubble transport for natural seeps on the continental margins using an integrated observation of a seep at 883 m in the Northern Gulf of Mexico. In the model, mass transfer is assumed to transition from clean to dirty bubble mass transfer rates following a characteristic hydrate formation time that depends on the initial bubble surface area and the hydrate subcooling. We show that buoyancy-induced upwelling is negligible for the bubble stream. We initialize the model using precise data observed at the seafloor and validate the model results to optical and acoustic measurements within the bubble stream. The model accurately predicts the acoustic attenuation of the bubble flare by lateral spreading and bubble shrinkage throughout the water column. In conclusion, the model shows that up to 99.4% by mass of the released gases from this seep dissolves into the ocean within the hydrate stability zone.

03 NATURAL GAS↗

Complex Dependence of Calcite Crack Kinetics on Salinity: The Role of DLVO and Hydration Forces

Abstract Subcritical crack growth (SCG) plays an important role in many geological processes such as delayed earth rupture and rock weathering. The complex dependency of SCG on the in‐crack fluid chemistry, however, is still poorly understood. In this study, we utilize the newly developed surface force‐based fracture theory (SFFT) to elucidate the relative contributions of surface forces and solute transport to the crack growth kinetics of calcite in NaCl solutions. Expanding on Barenblatt's cohesive crack model, SFFT introduces an effective stress intensity at the crack tip that encompasses all the relevant intermolecular forces across the crack in addition to the external far‐field stresses. The nonlinear system of equations portraying the crack opening profile, the solute distribution in a propagating crack, and the crack growth velocity are numerically solved via an implicit scheme. After carefully calibrating the model for calcite‐water systems, the SFFT is used to predict the SCG response of calcite at different NaCl concentrations, based on various hypotheses. These predictions are then compared to existing SCG data from the literature. We demonstrate that the experimentally observed variation of SCG rate with NaCl concentration cannot be explained solely by DLVO forces (electrostatic and Van der Waals interactions). This can be remediated by introducing an exponentially decaying hydration force with a nonlinear, nonmonotonic dependence on NaCl concentration. Furthermore, we demonstrate that accounting for both diffusive and advective transport of ions is important in explaining the absence of a stage‐II SCG response for calcite in electrolyte solutions. Plain Language Summary Subcritical crack growth (SCG) refers to the slow propagation of cracks in materials under a stress below the threshold for catastrophic failure. SCG is a key process in many geological events, for example, delayed earth ruptures and rock weathering. New initiatives such as underground CO 2 and H 2 storage in carbonate reservoirs further call for better understanding of SCG in carbonate minerals subjected to varying fluid chemistry. This study examines the SCG of calcite, a key mineral found in carbonate rocks, intergranular cement in sandstones, and filling material in mineral veins and faults, determining their deformation and strength. A mathematical model is developed to describe how the crack opens and propagates, how solutes (like salts) distribute within the crack, and how the crack surfaces interact with each other. We used the model to predict calcite SCG in water at different salt concentrations and compared it with experimental data. Our results revealed that the hydration force is the dominating factor in determining the complex, non‐linear dependency of SCG on salinity. We also found that both the movement of ions by diffusion and by bulk water flow are crucial for explaining the SCG rates, especially when the cracks grow quickly. Key Points Surface Force‐Based Fracture Theory predicts the complex subcritical crack growth patterns of calcite crystals immersed in NaCl solutions Results highlight the dominant role of hydration forces in altering the fracture behavior of calcite compared to VdW and electric double‐layer forces Advective solute transport explains the absence of stages‐II and ‐III subcritical crack growth responses in solid‐liquid systems

DLVO↗

Reactivity of the Hydrated Electron

Hydrated electrons are created in virtually every radiation environment and in many photochemical or electrochemical environments where liquid water is present, so their reaction products and reaction rate constants are naturally important in applications. Thanks to the strong optical absorbance of (e - ) aq , these rate constants are easy to measure, and a large database has been accumulated. It is not generally appreciated that no working theory of hydrated electron reaction rates presently exists. We discuss key experimental observations of hydrated electron reactions in the context of recent progress in theoretical and simulation developments toward understanding them, made possible by ever increasing computational power.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗