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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Structural and Spectroscopic Properties of Butanediol-Modified Boehmite Materials

Glycoboehmite (GB) materials are synthesized by a solvothermal reaction to form layered aluminum oxyhydroxide (boehmite) modified by intercalated butanediol molecules. These hybrid materials offer a platform to design materials with potentially novel sorption, wetting, and catalytic properties. Several synthetic methods have been used, resulting in different structural and spectroscopic properties, but atomistic detail is needed to determine the interlayer structure to explore the synthetic control of GB materials. Here, in this study, we use classical molecular dynamics (MD) simulations to compare the structural properties of GB interlayers containing chemisorbed butanediol molecules as a function of diol loading. Accompanying quantum (density functional theory, DFT) static calculations and MD simulations are used to validate the classical model and compute the infrared spectra of various models. Classical MD results reveal the existence of two unique interlayer environments at higher butanediol loading, corresponding to smaller (cross-linked) and expanded interlayers. DFT-computed infrared spectra reveal the sensitivity of the aluminol O–H stretch frequencies to the interlayer environment, consistent with the spectrum of the synthesized material. Insight from these simulations will aid in the characterization of the newly synthesized GB materials.

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

Crystal structure of elvitegravir Form II, C 23 H 23 ClFNO 5

The crystal structure of elvitegravir Form II has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Elvitegravir Form II crystallizes in space group P2 1 (#4) with a = 11.54842(7), b = 14.04367(5), c = 13.33333(8) Å, β = 90.0330(6)°, V = 2162.427(14) Å 3 , and Z = 4. The crystal structure consists of alternating layers of parallel molecules perpendicular to the b-axis. The mean planes of the oxoquinoline ring systems in molecules 1 and 2 are 1(22)-1 and -1(22)1. Between the stacks are layers of the halogenated phenyl rings. These exhibit herringbone stacking. In each molecule, the carboxylic acid group forms a strong intramolecular O–H∙∙∙O hydrogen bond to the nearby carbonyl group. The hydroxyl group of each molecule forms a strong hydrogen bond to the carbonyl group of the carboxylic acid of the other molecule. These O–H∙∙∙O hydrogen bonds link the molecules into dimers, with a graph set R2,2(18) > a > c. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

36 MATERIALS SCIENCE↗
DOE OSTI2023

Assessing the link between aerosol mixing state, structure and composition and their optical properties: Ascension Island as a testbed for the South‐East Atlantic aerosol regimes

Forest and savanna fires are a major source of pollution over the globe. Such fire events emit to the atmosphere a considerable amount of “fluffy” fractal black looking particles that are often referred to as black carbon (BC) or soot aerosols. In fact, BC particles (aerosols) emitted from savanna and agricultural fires over the African continent play an important role in the region’s and the global climate. These fires occur each year between July and October, which is referred to as the biomass burning (BB) season and are considered among the globe's largest man-made emission sources of BC particles. However, during these fire events, not only BC particles are emitted, but also other types of particles and gases that can interact with each other to create new particles, generating a slew of particles often generally referred to as BB aerosols. Although the majority of the fire emissions occur inland in the sub-Saharan part of Africa, their effect reaches far beyond the continent due to the prevailing easterly winds, which transport those aerosols over the South-East Atlantic (SEA) ocean, off the west-coast of Africa. The reason why these particles are so important to the regional and global climate is that they absorb sunlight radiation, which overall warms the climate. However, the magnitude of this warming effect is highly uncertain and depends upon a multitude of aspects. Our overarching goal for this project was to better understand the changes in the aerosol properties as they transport from fire sources downstream toward the ocean and how this can eventually affect the earth's radiative budget in terms of warming or cooling. Following the above, our work here was focused on the investigation of the African BB aerosol plumes mixing state (mixing of BB aerosols and other aerosol types), composition and size distribution as they transport from the African continent towards the SEA ocean, and their link with some of the commonly measurable bulk optical properties such as mass absorption coefficient (MAC) and single scattering albedo (SSA). We utilized three field missions that were conducted over the SEA ocean between 2016 and 2018. Specifically, we used (1) ground-based measurements from the DOE ARM Mobile Facility (AMF1), which was deployed at Ascension Island (ASI) for the LASIC (Layered Atlantic Smoke Interactions with Clouds) campaign between June 2016 and October 2017, (2) airborne measurements from the UK CLARIFY (Clouds and Aerosol Radiative impacts and Forcing) campaign during Aug-Sep-2017, and (3) airborne measurements from the ORACLES (Observations of Aerosols above Clouds and their interactions) campaign during Aug-2017, and Sep-Oct-2018. The three campaigns cover a relatively large region, from the western African coast on the east towards Ascension Island in the middle of the SEA to the west. We used the data gathered by these campaigns to find how BB properties and composition change from near emission sources (the ORACLES campaign flights) downstream (the CLARIFY flights and the ground based LASIC measurements). We used particle trajectory following methodologies to connect the measurements from the different campaigns, which allowed us to follow a certain aerosol plume (airmass) from near-source towards Ascension Island. We found out that atmospheric aging processes governed by the UV light from the sun (photochemistry) and cloud processes (aqueous chemistry) govern the changes seen in the particle composition during the transport were more dominant in dictating aerosol composition than specific emission composition or source types. We assessed how aerosol optical properties change during the BB season and what are the main drivers of this change. We found that the enhanced ratio of BC to CO is well correlated with single scattering albedo (SSA) and mass absorption coefficient (MACBC), providing a simple way to estimate the aerosol optical characteristics in the south-eastern Atlantic Ocean. From the analysis of the location of BB, the primary source fuel, the water content in the fuel, combined with the mean cloud cover and precipitation in the transport areas of the BB plume, we conclude that the increase in BC/CO from June to August is likely to be caused by burning becoming more flaming (hot fires), and the decrease in BC/CO in September and October may be caused by smoldering (colder) fires. We found that aerosol hygroscopicity increases with decreasing altitude below 2km, and that enhanced BB hygroscopicity at lower altitudes is mainly due to a lower organic aerosol (OA) fraction, increased sulfate fraction, and greater hygroscopicity parameter of OA at lower altitudes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Intelligent network slicing and policy-based routing engine

One or more aspects of the present disclosure are directed to network optimization solutions provided as software agents (applications) executed on network nodes in a heterogenous multi-vendor environment to provide cross-layer network optimization and ensure availability of network resources to meet associated Quality of Experience (QoE) and Quality of Service (QoS). In one aspect, a network slicing engine is configured to receive at least one request from at least one network endpoint for access to the heterogeneous multi-vendor network for data transmission; receive information on state of operation of a plurality of communication links between the plurality of nodes; determine a set of data transmission routes for the request; assign a network slice for serving the request; determine, from the set of data transmission routes, an end-to-end route for the network slice; and send network traffic associated with the request using the network slice and over the end-to-end route.

Mody, Apurva N.↗
DOE OSTI2020

Intrinsic Kinetic Limitations in Substituted Lithium-Layered Transition-Metal Oxide Electrodes

Substituted Li-layered transition-metal oxide (LTMO) electrodes such as Li x Ni y Mn z Co 1-y-z O 2 (NMC) and Li x Ni y Co 1-y-z Al z O 2 (NCA) show reduced first cycle Coulombic efficiency (90-87% under standard cycling conditions) in comparison with the archetypal Li x CoO 2 (LCO; similar to 98% efficiency). Focusing on Li x Ni 0.8 Co 0.15 Al 0.0.5 O 2 as a model compound, we use operando synchrotron X-ray diffraction (XRD) and nuclear magnetic resonance (NMR) spectroscopy to demonstrate that the apparent first-cycle capacity loss is a kinetic effect linked to limited Li mobility at x > 0.88, with near full capacity recovered during a potentiostatic hold following the galvanostatic charge- discharge cycle. This kinetic capacity loss, unlike many capacity losses in LTMOs, is independent of the cutoff voltage during delithiation and it is a reversible process. The kinetic limitation manifests not only as the kinetic capacity loss during discharge but as a subtle bimodal compositional distribution early in charge and, also, a dramatic increase of the charge-discharge voltage hysteresis at x > 0.88. 7 Li NMR measurements indicate that the kinetic limitation reflects limited Li transport at x > 0.86. Electrochemical measurements on a wider range of LTMOs including Li x (Ni,Fe) y Co 1-y O 2 suggest that 5% substitution is sufficient to induce the kinetic limitation and that the effect is not limited to Ni substitution. In this paper, we outline how, in addition to a reduction in the number of Li vacancies and shrinkage of the Li-layer size, the intrinsic charge storage mechanism (two-phase vs solid-solution) and localization of charge give rise to additional kinetic barriers in NCA and nonmetallic LTMOs in general.

25 ENERGY STORAGE↗
DOE OSTI2024

Shape-shifting Elephants: Multi-modal Transport for Integrated Research Infrastructure

Data Acquisition (DAQ) workloads form an important class of scientific network traffic that by its nature (1) flows across different research infrastructure, including remote instruments and supercomputer clusters, (2) has ever-increasing throughput demands, and (3) has ever-increasing integration demands---for example, observations at one instrument could trigger a reconfiguration of another instrument. Today's DAQ transfers rely on UDP and (heavily tuned) TCP, but this is driven by convenience rather than suitability. The mismatch between Internet transport protocols and scientific workloads becomes more stark with the steady increase in link capacities, data generation, and integration across research infrastructure.This position paper argues the importance of developing specialized transport protocols for DAQ workloads. It proposes a new transport feature for this kind of elephant flow: multi-modality involves the network actively configuring the transport protocol to change how DAQ flows are processed across different underlying networks that connect scientific research infrastructure. Multi-modality is a layering violation that is proposed as a pragmatic technique for DAQ transport protocol design. It takes advantage of programmable network hardware that is increasingly being deployed in scientific research infrastructure. The paper presents an initial evaluation through a pilot study that includes a Tofino2 switch and Alveo FPGA cards, and using data from a particle detector.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Assessment of the burning-plasma operational space in ITER by using a control-oriented core-SOL-divertor model

In future tokamaks, the control of burning plasmas will require careful regulation of the plasma density and temperature. Along with the design of effective burn-control systems, understanding how the fusion power varies in the density-temperature space is vital for the operation of fusion power plants. Here in this work, the steady-state operational space of ITER is studied using a control-oriented core-plasma model coupled to a two-point model of the scrape-off-layer (SOL) and divertor regions. The two models are coupled through the exchange of input-output parameters. The deuterium and tritium recycling from the wall are output parameters of the SOL-divertor model that are used as input parameters in the core-plasma density balance. Furthermore, the separatrix temperature, which is an output parameter of the SOL-divertor model, is incorporated into the radial core-plasma temperature profiles. Therefore, the temperature-dependent power balance of the plasma core is intimately linked to the SOL-divertor model. Both the power entering the SOL from the core, as determined by the core-plasma power balance, and the separatrix density, as dictated by the core-plasma density balance, are input parameters to the SOL-divertor model. They are control knobs in the SOL-divertor model that can be regulated using the core-plasma actuators: auxiliary power and pellet injection. There are various operational limitations, such as the saturation of the aforementioned actuators, that will prevent ITER from accessing certain high-fusion plasma regimes. The achievable tritium concentration in the fueling lines and the maximum sustainable heat load on the divertor will impose further restrictions. By accounting for these limitations, the ITER operational space is computed based on the coupled core-SOL-divertor model and visualized using Plasma Operation Contour (POPCON) plots that map performance metrics, such as the fusion to auxiliary power ratio, over the density-temperature space. Comparisons are drawn between plasmas with different recycling, confinement, and SOL-divertor conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Consistency and reproducibility in atomic layer deposition

Atomic layer deposition (ALD) is a thin film synthesis technique that can provide exquisite accuracy and precision in film thickness and composition even on complex, large area substrates. Based on self-limiting surface chemistry, ALD can be insensitive to process conditions and reactor designs, allowing an ALD process developed in one lab to be easily reproduced in other labs. In practice, however, ALD is sometimes difficult to reproduce or replicate, and the results can vary substantially between ALD reactors and between labs. This is exemplified by large deviations in reports on the growth of, e.g., Al2O3, FeOx, and TiO2 given the same precursors under similar conditions. Furthermore, the problem of irreproducibility seems to be growing as ALD is adopted by more researchers and integrated into new applications. In this article, the authors highlight some of the major sources of variations and errors and common misconceptions related to ALD. In particular, the authors focus on issues related to precursors, substrates, and deposition tools. The authors illustrate these problems through examples from the literature, and they present results from numerical simulations that describe how nonidealities would manifest in thickness profiles in a typical cross-flow reactor. They also describe how reproducibility in ALD is linked to consistent experimental practice and reporting between labs. The authors’ hope is that by educating newcomers to ALD and advocating for consistent reporting of deposition conditions, they can minimize irreproducibility and enable ALD practitioners to realize the full potential afforded by self-limiting surface chemistry.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Polyhydroxybutyrate laminated trilayer films with enhanced barrier and mechanical properties for active food packaging

Polysaccharides such as starch and chitosan have been explored for sustainable food packaging films. However, their inherent hydrophilicity and brittleness cause poor water vapor barrier performance and limited mechanical properties. To address these issues, starch was first functionalized with acetoacetate groups and subsequently blended with chitosan. Dynamic cross-linking occurred between the acetoacetate groups and the primary amine groups of chitosan, forming vinylogous urethane linkages that reduced the water solubility of the films while preserving high mechanical strength. With 30 wt% of glycerol as a plasticizer, the resulting films showed a tensile strength of up to 24.68 MPa and an elongation at break of up to 83.96%. To improve the barrier properties, poly(3-hydroxybutyrate) (PHB), plasticized with 5-15 wt% epoxidized vegetable oil, was laminated on top of the chitosan/modified starch films, resulting in a significantly reduced water vapor transmission rate (WVTR) of 66%. Additional components, such as food colors like β-carotene were incorporated into this layer to make UV-protective films. A third layer of PHB without active additives was then coated to further reduce WVTR by 99%. Therefore, this multilayer lamination strategy effectively enhanced the barrier and mechanical properties of the polysaccharide-based packaging films.

Active packaging↗
DOE OSTI2021

Spatially Resolved Potential and Li-Ion Distributions Reveal Performance-Limiting Regions in Solid-State Batteries

The performance of solid-state electrochemical systems is intimately tied to the potential and lithium distributions across electrolyte–electrode junctions that give rise to interface impedance. Here, we combine two operando methods, Kelvin probe force microscopy (KPFM) and neutron depth profiling (NDP), to identify the rate-limiting interface in operating Si-LiPON-LiCoO 2 solid-state batteries by mapping the contact potential difference (CPD) and the corresponding Li distributions. The contributions from ions, electrons, and interfaces are deconvolved by correlating the CPD profiles with Li-concentration profiles and by comparisons with first-principles-informed modeling. Furthermore, we find that the largest potential drop and variation in the Li concentration occur at the anode–electrolyte interface, with a smaller drop at the cathode–electrolyte interface and a shallow gradient within the bulk electrolyte. Correlating these results with electrochemical impedance spectroscopy following battery cycling at low and high rates confirms a long-standing conjecture linking large potential drops with a rate-limiting interfacial process.

25 ENERGY STORAGE↗
DOE OSTI2021

New Insights into Structural Evolution of LiNiO 2 Revealed by Operando Neutron Diffraction

LiNiO 2 (LNO) represents the end member in the compositional space of the LiNi 1-x-y Mn x Co y O 2 (as x and y approach zero) cathode system. Despite its high theoretical specific capacity (275 mAh/g), LNO suffers from phase transitions with large volume change and unfavorable reactions upon electrochemical cycling, which restricts its practical use in the application of lithium-ion batteries. While the contributing factor to the structural instability is commonly linked to the undesired volume collapse associated with the H2-H3 phase transition, detailed analysis of structural evolution following the entire route of phase transitions (H1-M-H2-H3) in real time under battery operating conditions remains a challenging task. In this work, we employ operando neutron diffraction to study the structural changes (crystal lattice, Li/Ni–O bond length, O–Ni–O bond angles, and LiO 2 /NiO 2 layer thickness) of LNO cathode in a home-built Li x NiO 2 || graphite full cell during Li + de-/intercalation. In particular, the anomalous increase(decrease) of Ni–O(Li–O) bond length at high SOC (>~85 %) in the H3 phase is discussed in the context of O 2- (2p)→Ni 4+ (3d) negative charge transfer.

25 ENERGY STORAGE↗
DOE OSTI2020

Topological charge pumping in twisted bilayer graphene

In this work, we show that a sliding motion between the two layers of a moiré superlattice induces an electric current and realizes a two-dimensional version of the topological Thouless pump when the Fermi energy lies in one of the minigaps. Interestingly, a chiral charge pump, namely, a transverse current induced by the sliding motion, is possible in twisted homobilayers. This result is confirmed by a concrete calculation of the adiabatic current in twisted bilayer graphene. Our work reveals an interesting link between mechanical motion and electricity unique to moiré superlattices, and may find applications in nanogenerators and nanomotors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

INTREPID program: technology and architecture for next-generation, energy-efficient, hyper-scale data centers [Invited]

The INTREPID program is developing power-efficient coherent optics for package-level integration with future switch integrated circuits as a path to realizing higher-radix switches for flatter networks. The link architecture is underpinned by coherent quadrature phase-shift keying (QPSK) polarization-multiplex transceivers at 200 Gb/s per λ <#comment/> , further enhanced with wavelength division multiplexing (WDM) to enable energy-efficient 800 or 1600 Gb/s inter-switch fiber connections. The technology is compatible with conventional three-level data center designs as well as a two-level data center design introduced here, which includes an added layer of passive, arrayed waveguide grating routers (AWGRs) or WDM circuit switches to further improve the cost, energy efficiency, and latency of the network.

Saleh, Adel A. M. (ORCID:0000000182451136)↗
DOE OSTI2021

Disrupted NOS2 metabolism drives myoblast response to wasting-associated cytokines

Highlights: • Amino acid metabolism is impacted in myoblasts treated with cancer cell conditioned media. • Inflammatory cytokines induce nitric oxide synthase 2 in myoblasts. • Elevated nitric oxide synthase 2 activity impairs myoblast proliferation and differentiation. Skeletal muscle wasting drives negative clinical outcomes and is associated with a spectrum of pathologies including cancer. Cancer cachexia is a multi-factorial syndrome that encompasses skeletal muscle wasting and remains understudied, despite being a frequent and serious co-morbidity. Deviation from the homeostatic balance between breakdown and regeneration leads to muscle wasting disorders, such as cancer cachexia. Muscle stem cells (MuSCs) are the cellular compartment responsible for muscle regeneration, which makes MuSCs an intriguing target in the context of wasting muscle. Molecular studies investigating MuSCs and skeletal muscle wasting largely focus on transcriptional changes, but our group and others propose that metabolic changes are another layer of cellular regulation underlying MuSC dysfunction in cancer cachexia. In the present study, we combined gene expression and non-targeted metabolomic profiling of myoblasts exposed to wasting conditions (cancer cell conditioned media, CC-CM) to derive a more complete picture of the myoblast response to wasting factors. After mapping these features to annotated pathways, we found that more than half of the mapped pathways were amino acid-related, linking global amino acid metabolic disruption to conditioned media-induced myoblast defects. Notably, arginine metabolism was a highly enriched pathway in combined metabolomic and transcriptomic data. Arginine catabolism generates nitric oxide (NO), an important signaling molecule known to have negative effects on mature muscle. We hypothesize that tumor-derived disruptions in Nitric Oxide Synthase (NOS)2-regulated arginine catabolism impair differentiation of MuSCs. The work presented here further investigates the effect of NOS2 overactivity on myoblast proliferation and differentiation. We show that NOS2 inhibition is sufficient to rescue wasting phenotypes associated with inflammatory cytokines. Ultimately, this work provides new insights into MuSC biology and opens up potential therapeutic avenues for addressing disrupted MuSC dynamics in cancer cachexia.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Material exploration towards high quality factor microwave resonators

Niobium and aluminum have been widely used to realize superconducting resonators and qubits. However, the native oxide at the metal air interface limits the devices results. This layer is highly disordered, and it induces losses limiting the performances of the resonators or qubits. Recently, tantalum led to great improvement in qubit relaxation time. This improvement has been attributed to a thinner and less disordered oxide layer compared to Nb and Al. This study is aimed to limit the formation of the oxide layer, by the introduction of novel superconducting materials such as rhenium or by encapsulating the Nb surface with other superconducting materials such as Ta, Al, Re or other non-superconducting materials such as Au. To better understand the results, we are realizing these studies on coplanar waveguide resonators where the relation between surface losses and quality factor is clear. We are also analyzing different fabrication techniques to completely characterize our devices, linking material properties to the performances. In this work we are also varying the participation ratio of the devices in order to extract with higher fidelity and precision the losses introduced by the involved interfaces.

Crisa, F.↗
DOE OSTI2025

A U.S. Scientific Community Vision for Sustained Earth Observations of Greenhouse Gases to Support Local to Global Action

Managing carbon stocks in the land, ocean, and atmosphere under changing climate requires a globally‐integrated view of carbon cycle processes at local and regional scales. The growing Earth Observation (EO) record is the backbone of this multi‐scale system, providing local information with discrete coverage from surface measurements and regional information at global scale from satellites. Carbon flux information, anchored by inverse estimates from spaceborne Greenhouse Gas (GHG) concentrations, provides an important top‐down view of carbon emissions and sinks, but currently lacks global continuity at assessment and management scales (<100 km). Partial‐column data can help separate signals in the boundary layer from the overlying atmosphere, providing an opportunity to enhance surface sensitivity and bring flux resolution down from that of column‐integrated data (100–500 km). Based on a workshop held in September 2024, the carbon cycle community envisions a carbon observation system leveraging GHG partial columns in the lower and upper troposphere to weave together information across scales from surface and satellite EO data, and integration of top‐down/bottom‐up analyses to link process understanding to global assessment.

Parazoo, Nicholas C. [California Institute of Tech↗
DOE OSTI2023

Magnetic order in the two-dimensional metal-organic framework manganese pyrazinecarboxylate with Mn-Mn dimers

The magnetic properties of [Mn(pyrazinecarboxylate) 2 ] n , empirical formula C 10 H 6 MnN 4 O 4 , are investigated through susceptibility, heat capacity, and neutron scattering measurements. The structure consists of Mn-Mn dimers linked on a distorted 2D hexagonal structure. The weak out-of-plane interactions create a quasi-2D magnetic material within the larger three-dimensional metal-organic framework structure. Here, we show that this material undergoes a two-stage magnetic transition, related to the low dimensionality of the Mn lattice. First, at 5 K, which is assigned to the initial development of short-range order in the 2D layers. This is followed by long-range order at 3.3 K. Applied field measurements reveal the potential to induce magnetic transitions in moderately small fields of ~2 T. Neutron powder diffraction enabled the determination of a unique magnetic space group P2 1 '/c (No. 14.77) at 1.5 K. This magnetic structure consists of antiferromagnetically coupled Mn-Mn dimers with spins principally along the out-of-plane $a$ axis.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Distribution of nickel(II) ions adsorbed at the muscovite mica (001)-water interface determined by in-situ resonant anomalous X-ray reflectivity

Mineral-water interfaces mediate adsorption, ion exchange, and secondary mineral formation that control element mobility in natural and engineered systems. Reliable prediction and control of these processes require a fundamental understanding of the interfacial structure that links adsorbed ion speciation to macroscopic sorption capacity and strength. Here, we determine atomic-scale changes in hydration and distribution of Ni(II) at the muscovite mica (001)-water interface using in situ high-resolution X-ray reflectivity (XR) and resonant anomalous X-ray reflectivity (RAXR) at 1 mM NiCl2 and pH 5.7. XR reveals reorganization of the primary hydration structure relative to that in deionized water: the water layer adsorbed in the cavity sites at a height of ~1.3 Å disappears, while distinct solution layers emerge at ~2.3, ~4.1, and ~5.6 Å above the basal oxygen plane. RAXR resolves three interfacial Ni(II) species: a dominant outer-sphere complex at 3.65 Å (~80% of the total coverage), a minor inner-sphere complex at 0.75 Å, and a low-coverage, more distant outer-sphere species at 5.63 Å. These three adsorbed Ni(II) species account for a total Ni(II) coverage of 0.54 ± 0.02 ion per unit cell area that compensates for the surface charge. These results highlight the role of interfacial hydration in controlling the speciation and stability of adsorbate cations on the negatively charged mica surface, providing quantitative insight into predicting the geochemical behavior of divalent metal cations in the aqueous environments.

Lee, Sang Soo↗