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Results for “end-member mixing”

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44 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Miscibility of rock and ice in the interiors of water worlds

Abstract Super-Earths and sub-Neptunes are the most common planet types in our galaxy. A subset of these planets is predicted to be water worlds, bodies that are rich in water and poor in hydrogen gas. The interior structures of water worlds have been assumed to consist of water surrounding a rocky mantle and iron core. In small planets, water and rock form distinct layers with limited incorporation of water into silicate phases, but these materials may interact differently during the growth and evolution of water worlds due to greater interior pressures and temperatures. Here, we use density functional molecular dynamics (DFT-MD) simulations to study the miscibility and interactions of enstatite (MgSiO 3 ), a major end-member silicate phase, and water (H 2 O) at extreme conditions in water world interiors. We explore pressures ranging from 30 to 120 GPa and temperatures from 500 to 8000 K. Our results demonstrate that enstatite and water are miscible in all proportions if the temperature exceeds the melting point of MgSiO 3 . Furthermore, we performed smoothed particle hydrodynamics simulations to demonstrate that the conditions necessary for rock-water miscibility are reached during giant impacts between water-rich bodies of 0.7–4.7 Earth masses. Our simulations lead to water worlds that include a mixed layer of rock and water.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1993

Application of a two-stream radiative transfer model for leaf lignin and cellulose concentrations from spectral reflectance measurements, part 2

We used the Kubelka-Munk theory of diffuse spectral reflectance in layers to analyze influences of multiple chemical components in leaves. As opposed to empirical approaches to estimation of plant chemistry, the full spectral resolution of laboratory reflectance data was retained in an attempt to estimate lignin or other constituent concentrations from spectral band positions. A leaf water reflectance spectrum was derived from theoretical mixing rules, reflectance observations, and calculations from theory of intrinsic k- and s-functions. Residual reflectance bands were then isolated from spectra of fresh green leaves. These proved hard to interpret for composition in terms of simple two component mixtures such as lignin and cellulose. We next investigated spectral and dilution influences of other possible components (starch, protein). These components, among others, added to cellulose in hypothetical mixtures, produce band displacements similar to lignin, but will disguise by dilution the actual abundance of lignin present in a multicomponent system. This renders interpretation of band positions problematical. Knowledge of end-members and their spectra, and a more elaborate mixture analysis procedure may be called for. Good observational atmospheric and instrumental conditions and knowledge thereof are required for retrieval of expected subtle reflectance variations present in spectra of green vegetation.

Conel, James E.↗
DOE OSTI2024

Linear Correlations of Gibbs Free Energy of REE Phosphates (Monazite, Xenotime, and Rhabdophane) and Internally Consistent Binary Mixing Properties

Rare Earth Elements (REE) phosphates (monazite, xenotime, and rhabdophane) are critical REE-bearing minerals typically formed in hydrothermal and magmatic ore deposits. The thermodynamic properties of those REE minerals are crucial to understanding the solubility, speciation, and transport of REE complexes. However, the standard-state Gibbs free energy of formation (∆G°f) values reported for these minerals in the literature vary by up to 25 kJ mol−1. Here, we present linear free energy relationships that allow the evaluation and estimation of the ∆G°f values at 25 °C and 1 bar for the three minerals from the ionic radius (rREE3+) and the non-solvation Gibbs free energy contribution to the REE3+ aqua ion (∆G°n, REE3+): ∆G°f,monazite − 399.71 rREE3+ = 1.0059 ∆G°n,REE3+ − 2522.51; ∆G°f,xenotime − 344.08 rREE3+ = 0.9909 ∆G°n,REE3+ − 2451.53; and ∆G°f,rhabdophane − 416.17 rREE3+ = 1.0067 ∆G°n, REE3+ − 2688.86. Moreover, based on the new dataset derived for REE end-members, we re-fitted the binary Margules parameter (W) from previous theoretical calculations into linear correlations: W + 0.00204 ∆G°’n,monazite = 39.3549 ∆V + 0.0641; W + 0.00255 ∆G°’n,xenotime = 25.4885 ∆V − 0.0062. The internally consistent thermodynamic properties of these REE phosphates are incorporated into the computer program Supcrtbl, which is available online at Zhu’s research website.

Pan, Ruiguang (ORCID:0000000324896545)↗
DOE OSTI2023

Ab Initio Simulations of Tritium Diffusion in Al 2 O and Intermetallic Al 12 (TM) 2.34 Aluminide Coating Phases

Density functional theory simulations have been carried out to investigate the diffusion of interstitial tritium in Al 12 (TM) 2.34 and Al 2 O bulk phases. In Al 12 (TM) 2.34 the transition metal (TM) sites are occupied on average by 58.93 at.% Fe, 18.52 at.% Cr, and 22.54 at.% Ni. While the insertion of interstitial tritium in Al 2 O lead to a strong disordering of the structure, we only investigated interstitial tritium in Al 12 (TM) 2.34 and its iron end-member (i.e., Al 12 Fe 2.34 ). Nine diffusion pathways have been investigated along the a-, b-, and c -axis of Al 12 (TM) 2.34 . The direction of fastest diffusion for interstitial tritium is found to be along the b-axis, with a calculated diffusion coefficient of ≈10 -10 m 2 .s -1 at 600 K, which is at least one order of magnitude faster than those previously calculated for interstitial tritium in other Al-rich phases such as Fe2Alx, Fe4Al13, and FeNiAl5 for which D T =10 -11 m 2 .s -1 , ≈10 -12 m 2 .s -1 , and D T ≈10 -13 m 2 .s -1 respectively. The comparison of the energy landscape between Al 12 (TM) 2.34 and Al 12 Fe 2.34 for the fastest diffusion pathways in each axis direction, found that some pathways are not sensitive to transition metal mixing, while other are more affected, leading to higher energy barrier in Al 12 Fe 2.34 in part due to a more energetically favorable formation of Fe—T bond compared to Ni—T. However, we found that both materials have similar diffusion coefficients as the fastest diffusion pathways occurs along pathways that are not very sensitive to transition metal mixing.

36 MATERIALS SCIENCE↗
NASA NTRS2013

Anhydrous Liquid Line of Descent of Yamato 980459 and Evolution of Martian Parental Magmas

Martian basalts represented by the shergottite meteorites reflect derivation from highly depleted mantle sources (high Nd, strong LREE depletions, low fO2)[1-3], with evidence of mixing with a much more enriched and oxidized reservoir, most likely a late-stage product of crystallization of an initial martian magma ocean [3-6]. The martian basaltic meteorites Yamato 980459 (Y98) and QUE 94201 (QUE) have bulk compositions that appear to represent bonafide liquids, rather than products of protracted crystallization. These two meteorites also represent the most primitive and evolved examples of the depleted basaltic shergottite suite. Magmatic liquids serve as effective probes of their source regions, and thus studying the potential relationship between magmas represented by Y98 and QUE can yield important information on the formation and evolution of martian basalts. Although the ages of these meteorites preclude that they are petrogenetically related to each other, they represent the best existing candidates for genuine liquids (other meteorites are suggested to represent liquid compositions, including LAR 06319 [7] and NWA 5789 [8], but only Y98 and QUE have been verified experimentally). They span much of the bulk-compositional range of martian basaltic meteorites, and represent end-member liquid compositions likely to arise from partial melting of the martian mantle. Recent efforts to model Y98-like parent liquid evolution by fractional crystallization using MELTS [6] produced a derivative liquid composition that closely matches QUE bulk composition, although it required a some-what unusual crystallization sequence. Experimental endeavours to verify this result at 1 bar have, however, been inconclusive [9].

Rapp, J. F.↗
NASA NTRS1993

Stable isotopic biogeochemistry of carbon and nitrogen in a perennially ice-covered Antarctic lake

Lake Hoare (77 degrees 38' S, 162 degrees 53' E) is an amictic, oligotrophic, 34-m-deep, closed-basin lake in Taylor Valley, Antarctica. Its perennial ice cover minimizes wind-generated currents and reduces light penetration, as well as restricts sediment deposition into the lake and the exchange of atmospheric gases between the water column and the atmosphere. The biological community of Lake Hoare consists solely of microorganisms -- both planktonic populations and benthic microbial mats. Lake Hoare is one of several perennially ice-covered lakes in the McMurdo Dry Valleys that represent the end-member conditions of cold desert and saline lakes. The dry valley lakes provide a unique opportunity to examine lacustrine processes that operate at all latitudes, but under an extreme set of environmental conditions. The dry valley lakes may also offer a valuable record of catchment and global changes in the past and present. Furthermore, these lakes are modern-day equivalents of periglacial lakes that are likely to have been common during periods of glacial maxima at temperate latitudes. We have analyzed the dissolved inorganic carbon (DIC) of Lake Hoare for delta 13C and the organic matter of the sediments and sediment-trap material for delta 13C and delta 15N. The delta 13C of the DIC indicates that 12C is differentially removed in the shallow, oxic portions of the lake via photosynthesis. In the anoxic portions of the lake (27-34 m) a net addition of 12C to the DIC pool occurs via organic matter decomposition. The dissolution of CaCO3 at depth also contributes to the DIC pool. Except near the Canada Glacier where a substantial amount of allochthonous organic matter enters the lake, the organic carbon being deposited on the lake bottom at different sites is isotopically similar, suggesting an autochthonous source for the organic carbon. Preliminary inorganic carbon flux calculations suggest that a high percentage of the organic carbon fixed in the water column is remineralized as it falls through the water column. At nearby Lake Fryxell, the substantial (relative to Lake Hoare) glacial meltstream input overprints Fryxell's shallow-water biological delta 13C signal with delta 13C-depleted DIC. In contrast, Lake Hoare is not significantly affected by surface-water input and mixing, and therefore the delta 13C patterns observed arise primarily from biological dynamics within the lake. Organic matter in Lake Hoare is depleted in 15N, which we suggest is partially the result of the addition of relatively light inorganic nitrogen into the lake system from terrestrial sources.

NASA Program Exobiology↗
NASA NTRS2016

Deposition, Accumulation, and Alteration of Cl(-), NO3(-), ClO4(-) and ClO3(-) Salts in a Hyper-Arid Polar Environment: Mass Balance and Isotopic Constraints

The salt fraction in permafrost soils/sediments of the McMurdo Dry Valleys (MDV) of Antarctica can be used as a proxy for cold desert geochemical processes and paleoclimate reconstruction. Previous analyses of the salt fraction in MDV permafrost soils have largely been conducted in coastal regions where permafrost soils are variably affected by aqueous processes and mixed inputs from marine and stratospheric sources. We expand upon this work by evaluating permafrost soil/sediments in University Valley, located in the ultraxerous zone where both liquid water transport and marine influences are minimal. We determined the abundances of Cl(-), NO3(-, ClO4(-)and ClO3(-)in dry and ice-cemented soil/sediments, snow and glacier ice, and also characterized Cl(-) and NO3(-) isotopically. The data are not consistent with salt deposition in a sublimation till, nor with nuclear weapon testing fall-out, and instead point to a dominantly stratospheric source and to varying degrees of post depositional transformation depending on the substrate, from minimal alteration in bare soils to significant alteration (photodegradation and/or volatilization) in snow and glacier ice. Ionic abundances in the dry permafrost layer indicate limited vertical transport under the current climate conditions, likely due to percolation of snowmelt. Subtle changes in ClO4(-)/NO3(-) ratios and NO3(-) isotopic composition with depth and location may reflect both transport related fractionation and depositional history. Low molar ratios of ClO3(-)/ClO4(-) in surface soils compared to deposition and other arid systems suggest significant post depositional loss of ClO3(-), possibly due to reduction by iron minerals, which may have important implications for oxy-chlorine species on Mars. Salt accumulation varies with distance along the valley and apparent accumulation times based on multiple methods range from approximately 10 to 30 kyr near the glacier to 70-200 kyr near the valley mouth. The relatively young age of the salts and relatively low and homogeneous anion concentrations in the ice-cemented sediments point to either a mechanism of recent salt removal, or to relatively modern permafrost soils (less than 1 million years). Together, our results show that near surface salts in University Valley serve as an end-member of stratospheric sources not subject to biological processes or extensive remobilization.

cold desert geochemical processes↗
NASA NTRS2014

New Martian Meteorite Is One of the Most Oxidized Found to Date

As of 2013, about 60 meteorites from the planet Mars have been found and are being studied. Each time a new Martian meteorite is found, a wealth of new information comes forward about the red planet. The most abundant type of Martian meteorite is a shergottite; its lithologies are broadly similar to those of Earth basalts and gabbros; i.e., crustal igneous rocks. The entire suite of shergottites is characterized by a range of trace element, isotopic ratio, and oxygen fugacity values that mainly reflect compositional variations of the Martian mantle from which these magmas came. A newly found shergottite, NWA 5298, was the focus of a study performed by scientists within the Astromaterials Research and Exploration Science (ARES) Directorate at the Johnson Space Center (JSC) in 2012. This sample was found in Morocco in 2008. Major element analyses were performed in the electron microprobe (EMP) laboratory of ARES at JSC, while the trace elements were measured at the University of Houston by laser inductively coupled plasma mass spectrometry (ICPMS). A detailed analysis of this stone revealed that this meteorite is a crystallized magma that comes from the enriched end of the shergottite spectrum; i.e., trace element enriched and oxidized. Its oxidation comes in part from its mantle source and from oxidation during the magma ascent. It represents a pristine magma that did not mix with any other magma or see crystal accumulation or crustal contamination on its way up to the Martian surface. NWA 5298 is therefore a direct, albeit evolved, melt from the Martian mantle and, for its lithology (basaltic shergottite), it represents the oxidized end of the shergottite suite. It is thus a unique sample that has provided an end-member composition for Martian magmas.

Hui, Hejiu↗