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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

DEHP− extractant binding to trivalent lanthanide Er3+: Fast binding accompanied by concerted angular motions of hydration water

Solvent extraction of trivalent rare earth metal ions by organophosphorus extractants proceeds via binding of phosphoric acid headgroups to the metal ion. Water molecules in the tightly bound first hydration shell of the metal ions must be displaced by oxygen atoms from phosphoric acid headgroups. Here, we use classical molecular dynamics simulations to explore the event in which a fully hydrated Er3+ binds to its first phosphoric acid headgroup. Approach of the headgroup into the region between the first and second hydration shells leads to a fast ejection of a water molecule that is accompanied by reordering of the hydration water molecules, including discretization of their angular positions and collective rotation about the metal ion. The water molecule ejected from the first shell is located diametrically opposite from the binding oxygen. Headgroup binding places a headgroup oxygen closer to Er3+ than its first hydration shell and creates a loosely bound water that subsequently exchanges between the first shell and its environment. This second exchange of water also occurs at discrete angular positions. This geometrical aspect of binding may be of relevance to understanding the binding and transport of ion–extractant complexes that are expected to occur at the organic–aqueous liquid–liquid interface used in solvent extraction processes.

Chemistry↗
DOE OSTI2024

Pore occupancy of gas hydrate

Methane hydrate deposits are one of the largest fractions of hydrocarbons in the Earth's crust. They are found mainly in ocean sediments, and the configuration of the deposits—at the largest (kilometer) and smallest (micrometer) scales—determines how and when gaseous methane is released. Here, in this work, using thermodynamic arguments, we show how the confined spaces of the sediment allow methane hydrate to coexist with both water and gas to create a three-phase region. We find that the hydrate pore occupancy changes depending on the depth of the three-phase region, due to changes in methane density of the gas phase. We estimate the thickness of three-phase regions (hydrate, gas, and water) within ocean sediments. We further show how this directly predicts how the presence of hydrate affects the flow properties of gaseous methane and water through porous media.

flows in porous media↗
DOE OSTI2023

Estimating Compressional Velocity and Bulk Density Logs in Marine Gas Hydrates Using Machine Learning

Compressional velocity (Vp) and bulk density (ρb) logs are essential for characterizing gas hydrates and near-seafloor sediments; however, it is sometimes difficult to acquire these logs due to poor borehole conditions, safety concerns, or cost-related issues. We present a machine learning approach to predict either compressional Vp or ρb logs with high accuracy and low error in near-seafloor sediments within water-saturated intervals, in intervals where hydrate fills fractures, and intervals where hydrate occupies the primary pore space. We use scientific-quality logging-while-drilling well logs, gamma ray, ρb, Vp, and resistivity to train the machine learning model to predict Vp or ρb logs. Of the six machine learning algorithms tested (multilinear regression, polynomial regression, polynomial regression with ridge regularization, K nearest neighbors, random forest, and multilayer perceptron), we find that the random forest and K nearest neighbors algorithms are best suited to predicting Vp and ρb logs based on coefficients of determination (R2) greater than 70% and mean absolute percentage errors less than 4%. Given the high accuracy and low error results for Vp and ρb prediction in both hydrate and water-saturated sediments, we argue that our model can be applied in most LWD wells to predict Vp or ρb logs in near-seafloor siliciclastic sediments on continental slopes irrespective of the presence or absence of gas hydrate.

Naim, Fawz↗
NASA NTRS2001

Initiation of Martian Outflow Channels: Related to the Dissociation of Gas Hydrate?

We propose that the disruption of subpermafrost aquifers on Mars by the thermal- or pressure-induced dissociation of methane hydrate may have been a frequent trigger for initiating outflow channel activity. This possibility is raised by recent work that suggests that significant amounts of methane and gas hydrate may have been produced within and beneath the planet's cryosphere. On Earth, the build-up of overpressured water and gas by the decomposition of hydrate deposits has been implicated in the formation of large blowout features on the ocean floor. These features display a remarkable resemblance (in both morphology and scale) to the chaotic terrain found at the source of many Martian channels. The destabilization of hydrate can generate pressures sufficient to disrupt aquifers confined by up to 5 kilometers of frozen ground, while smaller discharges may result from the water produced by the decomposition of near-surface hydrate alone.

Max, Michael D.↗
NASA NTRS1998

Chloral hydrate alters the organization of the ciliary basal apparatus and cell organelles in sea urchin embryos

The mitotic inhibitor, chloral hydrate, induces ciliary loss in the early embryo phase of Lytechinus pictus. It causes a breakdown of cilia at the junction of the cilium and the basal body known as the basal plate. This leaves the plasma membrane temporarily unsealed. The basal apparatus accessory structures, consisting of the basal body, basal foot, basal foot cap, striated side arm, and striated rootlet, are either misaligned or disintegrated by treatment with chloral hydrate. Furthermore, microtubules which are associated with the basal apparatus are disassembled. Mitochondria accumulate at the base of cilia - underneath the plasma membrane - and show alterations in their structural organization. The accumulation of mitochondria is observed in 40% of all electron micrograph sections while 60% show the areas mostly devoid of mitochondria. The microvilli surrounding a cilium and striated rootlet remain intact in the presence of chloral hydrate. These results suggest that deciliation in early sea urchin embryos by chloral hydrate is caused by combined effects on the ciliary membrane and on microtubules in the cilia. Furthermore, it is suggested that chloral hydrate can serve as a tool to explore the cytoskeletal mechanisms that are involved in cilia motility in the developing sea urchin embryo.

Non-NASA Center↗
NASA NTRS2008

Phyllosilicate and Hydrated Sulfate Deposits in Meridiani

Several phyllosilicate and hydrated sulfate deposits in Meridiani have been mapped in detail with high resolution MRO CRISM [1] data. Previous studies have documented extensive exposures of outcrop in Meridiani (fig 1), or etched terrain (ET), that has been interpreted to be sedimentary in origin [e.g., 2,3]. These deposits have been mapped at a regional scale with OMEGA data and show enhanced hydration (1.9 m absorption) in several areas [4]. However, hydrated sulfate detections were restricted to valley exposures in northern Meridiani ET [5]. New high resolution CRISM images show that hydrated sulfates are present in several spatially isolated exposures throughout the ET (fig 1). The hydrated sulfate deposits in the valley are vertically heterogeneous with layers of mono and polyhydrated sulfates and are morphologically distinct from other areas of the ET. We are currently mapping the detailed spatial distribution of sulfates and searching for distinct geochemical horizons that may be traced back to differential ground water recharge and/or evaporative loss rates. The high resolution CRISM data has allowed us to map out several phyllosilicate deposits within the fluvially dissected Noachian cratered terrain (DCT) to the south and west of the hematite-bearing plains (Ph) and ET (fig 1). In Miyamoto crater, phyllosilicates are located within ~30km of the edge of Ph, which is presumably underlain by acid sulfate deposits similar to those explored by Opportunity. The deposits within this crater may record the transition from fluvial conditions which produced and/or preserved phyllosilicates deposits to a progressively acid sulfate dominated groundwater system in which large accumulations of sulfate-rich evaporites were deposited .

Wiseman, S. M.↗
NASA NTRS2011

Improved Design and Fabrication of Hydrated-Salt Pills

A high-performance design, and fabrication and growth processes to implement the design, have been devised for encapsulating a hydrated salt in a container that both protects the salt and provides thermal conductance between the salt and the environment surrounding the container. The unitary salt/container structure is known in the art as a salt pill. In the original application of the present design and processes, the salt is, more specifically, a hydrated paramagnetic salt, for use as a refrigerant in a very-low-temperature adiabatic demagnetization refrigerator (ADR). The design and process can also be applied, with modifications, to other hydrated salts. Hydrated paramagnetic salts have long been used in ADRs because they have the desired magnetic properties at low temperatures. They also have some properties, disadvantageous for ADRs, that dictate the kind of enclosures in which they must be housed: Being hydrated, they lose water if exposed to less than 100-percent relative humidity. Because any dehydration compromises their magnetic properties, salts used in ADRs must be sealed in hermetic containers. Because they have relatively poor thermal conductivities in the temperature range of interest (<0.1 K), integral thermal buses are needed as means of efficiently transferring heat to and from the salts during refrigeration cycles. A thermal bus is typically made from a high-thermal-conductivity met al (such as copper or gold), and the salt is configured to make intimate thermal contact with the metal. Commonly in current practice (and in the present design), the thermal bus includes a matrix of wires or rods, and the salt is grown onto this matrix. The density and spacing of the conductors depend on the heat fluxes that must be accommodated during operation.

Shirron, Peter J.↗
NASA NTRSDate not supplied

Coordinated analyses of hydrated Kuiper Belt dust

We report on coordinated mineralogical, chemical, and isotopic analyses of hydrated carbon-rich interplanetary dust particles (IDPs). We focus on hydrated IDPs that contain high solar flare track densities consistent with an origin in outer Solar System bodies such as Edgeworth-Kuiper belt objects (EKBOs) [1]. We are searching for evidence of the heavy water reservoir predicted by self-shielding models [2]. The IDPs were embedded in sulfur and microtome thin sections were obtained for Fourier-transform infrared (FTIR), transmission electron microscopy (TEM), and nanoSIMS analyses. The IDPs were only partly microtomed and the remainder was extracted from the sulfur and pressed into In or Au for high precision O isotopic analyses. The hydrated IDPs in this study are compact low-porosity objects with a mineralogy dominated by fine-grained saponite and lesser serpentine, Fe-Ni sulfides, Mg-Fe carbonates, rare crystaline silicates, and abundant organic matter. The C in the IDPs is abundant (typically >4X CI) and occurs as isolated nanoglobules and finely disseminated within the phyllosilicate matrix of the IDPs. TEM analyses of the nanoglobules show O-rich, S-depleted rims with higher carbonyl functionality than their cores. FTIR spectra show strong aliphatic C-H stretches consistent with the presence of short-chain aliphatic hydrocarbons in these IDPs. The oxygen isotopic compositions measured in 6 IDPs all plot within error of the CCAM line [3]. For several of the IDPs we were able to obtain multiple analyses. The ∆^(17)O values range from -23‰ up to +3.4‰ with most analyses clustering above the terrestrial fractionation line. The O isotopic compositions and the high C contents of these IDPs are distinct from known hydrated carbonaceous chondrites. The track-rich hydrated IDPs record parent body aqueous alteration effects through interactions with 16O-poor H2O on a EKBO parent body. The aqueous alteration activity likely resulted from the heat generated by collisional processes among EKBOs given that these objects are believed to have accreted late after the decay of 26Al [4].

Lindsay P. Keller↗
NASA NTRS2022

Simulated Lunar Surface Hydration Measurements using Multispectral Lidar at 3 µm

Accurately measuring the variability of spectroscopic signatures of hydration (H2O + OH) on the illuminated lunar surface at 3 µm as a function of latitude, lunar time of day, and composition is crucial to determining the generation and destruction mechanisms of OH species and understanding the global water cycle. A prime complication in analysis of the spectroscopic feature is the accurate removal of thermal emission, which can modify or even eliminate the hydration feature depending on the data processing methods used and assumptions made. An orbital multispectral lidar, with laser illumination at key diagnostic wavelengths, would provide uniform, zero-phase geometry, complete latitude and time of day coverage from a circular polar orbit, and is agnostic to the thermal state of the surface. We have performed measurement simulations of a four-wavelength multispectral lidar using spectral mixtures of hydrated mid-ocean ridge basalt (MORB) glasses and lunar regolith endmembers to assess the lidar performance in measuring hydration signatures on the lunar surface. Our results show a feasible system with wavelengths at 1.5 µm, 2.65 µm, 2.8 µm, and 3.1 µm can measure lunar hydration with a precision of 52 ppm (1σ) or better. These results, combined with the uniform measurement capabilities of multispectral lidar make it a valuable spectroscopic technique for elucidating mechanisms of OH/H2O generation, migration, and destruction.

D. R. Cremons↗
DOE OSTI2021

Hydration of potassium citrate-activated BOF slag

Basic Oxygen Furnace (BOF) slag is currently utilized with low-grade applications or landfilled. Here, we investigate a novel route to upgrade BOF slag to a high-performance binder by chemical activation with tri-potassium citrate. The impact of tri-potassium citrate on hydration and phase assemblage of BOF slag is analyzed with a multi-technique approach. Results reveal that the addition of tri-potassium citrate considerably enhances the reactivity of brownmillerite and accelerates the hydration of belite at early ages. The majority of brownmillerite hydrates within 24 h, and the reaction kinetics is controlled by the activator dosage. The main products of BOF slag hydration are siliceous hydrogarnet and C-S-H gel. Acting as a strong water reducer, tri-potassium citrate enables the manufacture of slag pastes with high compressive strength (up to 75 MPa at 28 days) and low porosity. Leaching of heavy metals from the slag pastes fulfills the Dutch Soil Quality Decree limits.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Effects of polycarboxylate ether (PCE)-based superplasticizer on the dissolution and subsequent hydration of calcium oxide (CaO)

Calcium oxide (CaO) is an important construction material, used as expansive agent, alkaline activator, and repairing material for historical structures. In this study, the dissolution and subsequent hydration of CaO, with or without the polycarboxylate ether (PCE)-based superplasticizer, were investigated to elucidate the complex crystallization process of calcium hydroxide (Ca(OH){sub 2}). On contact with pure water, CaO particles began to hydrate within a few minutes, while releasing a significant amount of heat. Adding superplasticizer slowed such rapid heat evolution by forming a dormant period and significantly affected the crystallinity of the hydration product. The dormant period was controllable by the amount of added superplasticizer. Moreover, as a result of early nucleation of Ca(OH){sub 2}, the formation of 10–100-nm spherical nanoparticles was observed via an in-situ transmission electron microscope, which completely differed from the final crystal shape of the hydration product.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A coupled DEM-IMB-LBM model for simulating methane hydrate exploitation involving particle dissolution

The coupled discrete element and lattice Boltzmann method using an immersed moving boundary scheme was extended to simulate methane hydrate exploitation involving mass transport and particle dissolution. In this coupled DEM-IMB-LBM model, a new Dirichlet-type thermal boundary condition is extended to simulate moving curved boundaries with constant concentration. A novel periodic boundary including an efficient searching algorithm for particle contact is proposed to reduce the computational cost and boundary effect. So, this model is validated by two numerical examples: a circular particle with concentration convection-diffusion moving in a horizontal channel and mass transport from a cylinder particle in a simple shear flow. The numerical results obtained from the proposed model agree well with previous studies. To further demonstrate the capacity of the proposed model, simulations of methane hydrate exploitation including two formations in marine sediments are carried out. The numerical results indicate that the coupled DEM-IMB-LBM is not only capable of simulating the dissolution of hydrate particles at the grain level, but also recover the sand erosion and migration process in a fundamental perspective during the methane hydrate exploitation process.

42 ENGINEERING↗
DOE OSTI2021

Spatial zonation of a hydrotalcite-like phase in the inner product of slag: New insights into the hydration mechanism

The nano-structural evolution of the inner product of ground granulated blast furnace slag in blended cement at 7, 14, 28 56 and 180d was revealed. Three distinct layered inner hydration product region were observed because of the spatial zonation of hydrotalcite-like phase, C-A-S-H gel and Ca-Al LDH phase. The zonation of inner hydration product explains the presence of the multi-rims features of the slag grains with a relatively high reaction degree at very late ages. Diffusion of dissolved ion from slag grains and the effect of pore space on the reorganization of hydration products play a key role in forming the spatial zonation of inner hydration product. The findings of the zonation of inner region argue that the lack of pore space in the inner region makes the continued dissolution of slag hard to complete.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Impact of limestone fineness on cement hydration at early age

This study compares the influence of two limestone fineness on strength development and cement hydration. The replacement of clinker by 20% of fine limestone (d{sub v,50} = 2 μm and SSA = 4,21 m{sup 2}/g) gives similar strength development to PC up to 7 days. Fine limestone enhances cement hydration and offsets the dilution effect caused by the decrease of clinker amount. The accelerating effect of the limestone was explained by a higher degree of undersaturation with respect to C{sub 3}S. The influence of coarse limestone (d{sub v,50} = 130 μm and SSA = 0,46 m{sup 2}/g) on cement hydration is limited to dilution effect. The combination of fine and coarse limestone was also studied. A linear correlation was obtained between strength and gel space ratio for all investigated systems. Furthermore, the results showed that despite the similarity of specific surface area, limestone is more effective than quartz for the enhancement of cement hydration.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Experimental evidence for the acceleration of slag hydration in blended cements by the addition of CaCl2

Cements with high substitution rates of ground granulated blast furnace slags (GGBS) have the potential to significantly lower CO{sub 2} emissions of concrete, but their early age strength is often below those of traditional OPC cements. One way of mitigating this drawback is to use accelerating admixtures. In this study, the effect of CaCl{sub 2} additions on the hydration of blended cements was investigated by measuring compressive strength, porosity, heat release and propagation of ultrasound in blends containing 70 wt% of GGBS. The onset of formation of aluminate phases was monitored using in-situ XRD. The effect of CaCl{sub 2} on slag hydration was isolated by replacing GGBS by an inert quartz filler. Results showed that compressive strength values at one, two and seven days were increased by 50% by the CaCl{sub 2} addition. The increases in compressive strength corresponded to a reduction in pore space. GGBS hydration contributed to the heat development, structuration and compressive strength of the blended cements from 15 h. The addition of CaCl{sub 2} led to an earlier onset of the GGBS reaction, at around 10 h, and increased the rate of GGBS hydration during the first seven days. The time of onset of the GGBS contribution was also the moment when AFm precipitation started. In CaCl{sub 2}-containing blends, Cl was incorporated in AFm.

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 OSTI2021

Argon broad ion beam sectioning and high resolution scanning electron microscopy imaging of hydrated alite

Highlights: • The native fibrous outer and dense inner C-S-H structure are preserved by using low energy argon broad ion beam sectioning. • Possible artefacts of the preparation and imaging of hydrated alite are shown and discussed. • An approach for a semi automated pore analysis of the obtained high resolution images is demonstrated. Scanning electron microscopy (SEM) imaging is able to visualize micro- to nano-structures of cement and concrete. A prerequisite is that the sample preparation preserves the native structure of the specimen. In this study, argon broad ion beam (BIB) sectioning is compared to state-of-the-art sample preparation (resin embedding, polishing) for hydrated alite. Additionally, it is investigated if during BIB, sample cooling is beneficial to avoid deterioration of cement hydrates. The aim is to quantitatively measure pore size distributions in hardened alite pastes. Therefore, not only optimized sample preparation but also optimized imaging conditions are investigated. Finally, it is demonstrated that by image analysis pores down to a diameter of 5 nm in hydrated alite pastes can be quantitatively analysed.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Hydration of alumina (Al 2 O 3 ) toward advancing aluminum particles for energy generation applications

Transforming metal particle combustion may require alteration of the metal oxide passivation shell surrounding the metal core. One approach for aluminum (Al) relies on the hydrated form of the metal oxide to incite surface reactions. Here, this study explores the conditions required for hydrating alumina (Al 2 O 3 ) particles and then extends those conditions toward hydration of the Al 2 O 3 passivation layer surrounding an Al core particle. By raising the pH of the water slurry to 11 and controlling temperature and time in slurry (i.e., aging), aluminum hydroxide Al(OH) 3 formation from Al 2 O 3 particles was optimized. The procedure was then extended to Al nanoparticles (nAl). Even though heating and extended aging time in slurry proved advantageous for Al 2 O 3 particles, these conditions were discarded for nAl particles because they favored formation of AlOOH, a less desirable hydrate. Through microscopy, spectroscopy, X-ray diffraction, and thermal analyses, results indicate that for a pH range of 11.26–11.56, the original Al 2 O 3 shell on Al particles transformed into Al(OH) 3 . Results indicate a feasible path forward towards producing new shell chemistries that may result in more directed energy from metal particle combustion.

36 MATERIALS SCIENCE↗