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Experimentally determined trace element partition coefficients between hibonite, melilite, spinel, and silicate melts.

ABSTRACT: This article provides new data on mineral/melt partitioning in systems relevant to the evolution of chondrites, Calcium Aluminum-Rich Inclusions (CAI) in chondrites and related meteorites. The data set includes experimentally determined mineral/melt partition coefficients between hibonite (CaAl12O19), melilite (Ca2(Al,Mg)2SiO7), spinel (MgAl2O4) and silicate melts for a wide range of trace elements: Sc, Ti, V, Cr, Co, Ni, Cu, Zn, Ga, Ge, Rb, Sr, Y, Zr, Nb, Rh, Cs, Ba, La, Ce, r, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu, Hf, Ta, W, Pb, Th and U. The experiments were performed at high temperatures (1350?°C < T < 1550?°C) and ambient pressure. The experimental run products were analyzed using electron microprobe (EMPA) and laser ablation inductively coupled plasma mass spectrometry (LA-ICP-MS). The partition coefficients for 38 trace elements were calculated from the LA-ICP-MS data.

SUBMITTER: Loroch D

PROVIDER: S-EPMC6282632 | biostudies-literature | 2018 Dec

REPOSITORIES: biostudies-literature

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Experimentally determined trace element partition coefficients between hibonite, melilite, spinel, and silicate melts.

Loroch D D Klemme S S Berndt J J Rohrbach A A

Data in brief 20181027

This article provides new data on mineral/melt partitioning in systems relevant to the evolution of chondrites, Calcium Aluminum-Rich Inclusions (CAI) in chondrites and related meteorites. The data set includes experimentally determined mineral/melt partition coefficients between hibonite (CaAl12O19), melilite (Ca2(Al,Mg)2SiO7), spinel (MgAl2O4) and silicate melts for a wide range of trace elements: Sc, Ti, V, Cr, Co, N ...[more]

PMID: 30547073

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Project description:Water (H2O) as one of the most abundant fluids present in Earth plays crucial role in the generation and transport of magmas in the interior. Though hydrous silicate melts have been studied extensively, the experimental data are confined to relatively low pressures and the computational results are still rare. Moreover, these studies imply large differences in the way water influences the physical properties of silicate magmas, such as density and electrical conductivity. Here, we investigate the equation of state, speciation, and transport properties of water dissolved in Mg1-xFexSiO3 and Mg2(1-x)Fe2xSiO4 melts (for x = 0 and 0.25) as well as in its bulk (pure) fluid state over the entire mantle pressure regime at 2000-4000 K using first-principles molecular dynamics. The simulation results allow us to constrain the partial molar volume of the water component in melts along with the molar volume of pure water. The predicted volume of silicate melt + water solution is negative at low pressures and becomes almost zero above 15 GPa. Consequently, the hydrous component tends to lower the melt density to similar extent over much of the mantle pressure regime irrespective of composition. Our results also show that hydrogen diffuses fast in silicate melts and enhances the melt electrical conductivity in a way that differs from electrical conduction in the bulk water. The speciation of the water component varies considerably from the bulk water structure as well. Water is dissolved in melts mostly as hydroxyls at low pressure and as -O-H-O-, -O-H-O-H- and other extended species with increasing pressure. On the other hand, the pure water behaves as a molecular fluid below 15 GPa, gradually becoming a dissociated fluid with further compression. On the basis of modeled density and conductivity results, we suggest that partial melts containing a few percent of water may be gravitationally trapped both above and below the upper mantle-transition region. Moreover, such hydrous melts can give rise to detectable electrical conductance by means of electromagnetic sounding observations.

Project description:The partitioning of compounds between aqueous and other phases is important for predicting toxicity. Although thousands of octanol-water partition coefficients have been measured, these represent only a small fraction of the anthropogenic compounds present in the environment. The octanol phase is often taken to be a mimic of the inner parts of phospholipid membranes. However, the core of such membranes is typically more hydrophobic than octanol, and other partition coefficients with other compounds may give complementary information. Although a number of (cheap) empirical methods exist to compute octanol-water (log k OW) and hexadecane-water (log k HW) partition coefficients, it would be interesting to know whether physics-based models can predict these crucial values more accurately. Here, we have computed log k OW and log k HW for 133 compounds from seven different pollutant categories as well as a control group using the solvation model based on electronic density (SMD) protocol based on Hartree-Fock (HF) or density functional theory (DFT) and the COSMO-RS method. For comparison, XlogP3 (log k OW) values were retrieved from the PubChem database, and KowWin log k OW values were determined as well. For 24 of these compounds, log k OW was computed using potential of mean force (PMF) calculations based on classical molecular dynamics simulations. A comparison of the accuracy of the methods shows that COSMO-RS, KowWin, and XlogP3 all have a root-mean-square deviation (rmsd) from the experimental data of ≈0.4 log units, whereas the SMD protocol has an rmsd of 1.0 log units using HF and 0.9 using DFT. PMF calculations yield the poorest accuracy (rmsd = 1.1 log units). Thirty-six out of 133 calculations are for compounds without known log k OW, and for these, we provide what we consider a robust prediction, in the sense that there are few outliers, by averaging over the methods. The results supplied may be instrumental when developing new methods in computational ecotoxicity. The log k HW values are found to be strongly correlated to log k OW for most compounds.

Dataset Information

Experimentally determined trace element partition coefficients between hibonite, melilite, spinel, and silicate melts.

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Experimentally determined trace element partition coefficients between hibonite, melilite, spinel, and silicate melts.

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