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All sourcesNASA NTRSDOE OSTI
NASA NTRS2022

VESIcal: A Critical Approach to Volatile Solubility Modelling Using the Open-Source Engine Vesical

Accurate models of H(2)O and CO(2) solubility in silicate melts are vital for understanding volcanic plumbing systems. These models are used to estimate the depths of magma storage regions from melt inclusion volatile contents, investigate the role of volatile exsolution as a driver of volcanic eruptions, and track the degassing path followed by a magma ascending to the surface. However, despite the large increase in the number of experimental constraints over the last two decades, many recent studies still utilize an earlier generation of models which were calibrated on experimental datasets with restricted compositional ranges. This may be because many of the available tools for more recent models require large numbers of input parameters to be hand-typed (e.g., temperature, concentrations of H(2)O, CO(2), and 8–14 oxides), making them difficult to implement on large datasets. Here, we use a new open-source Python3 tool, VESIcal, to critically evaluate the behaviors and sensitivities of different solubility models for a range of melt compositions. Using literature datasets of andesitic-dacitic experimental products and melt inclusions as case studies, we illustrate the importance of evaluating the calibration dataset of each model. Finally, we highlight the limitations of particular data presentation methods, such as isobar diagrams, and provide suggestions for alternatives, and best practices regarding the presentation and archiving of data. This review will aid the selection of the most applicable solubility model for different melt compositions, and identifies areas where additional experimental constraints on volatile solubility are required.

magma↗
NASA NTRS2023

How Does the Use of Different Soil Mineralogical Atlases Impact Soluble Iron Deposition Estimates?

Atmospheric deposition is the primary input of soluble iron (Fe) in remote regions of the open ocean. Fe constitutes a fundamental micro-nutrient for marine biota, affecting biogeochemical cycles and ultimately carbon uptake. Fe is emitted to the atmosphere primarily from dust sources. Fe solubility at emission is origin-dependent, being mostly insoluble when associated with dust minerals. Earth System Models (ESMs) commonly assume that dust aerosols have a globally uniform composition, neglecting known regional variations in soil mineralogy. This work assesses the implications of soil composition uncertainties on the bio-available Fe delivery to the ocean by using a state-of-the-art ESM with a detailed atmospheric Fe cycle (EC-Earth3-Iron). We run two 1-year simulations considering two different Soil Mineralogy Atlases (SMAs). Our results reveal a non-negligible impact of soil mineralogy uncertainties on soluble Fe estimates. By only changing the source of information for the soil composition and updating the Fe content in minerals, we find differences of 31.5% in mineral Fe emissions and 26.7% in soluble Fe deposition budgets.

soluble iron↗
DOE OSTI2026

Trisodium Phosphate Phases and Solubility in Alkaline Solutions Relevant to Radioactive Waste Processing

The U.S. Department of Energy’s Hanford Site faces significant challenges in managing millions of gallons of legacy radioactive waste, where phosphate precipitation can obstruct pipelines during retrieval and processing. To resolve long-standing inconsistencies in reported solubility and clarify factors governing trisodium phosphate hydrates, we examined the Na3PO4:NaOH:H2O system. Powder and single-crystal X-ray diffraction revealed that commercial precursors undergo transformations that produce multiple hydrates, including three previously unreported phases comprising an ordered polymorph of Na3(PO4)·12H2O·1/6NaOH, Na3PO4·5H2O, and Na3PO4·9H2O. Computational modeling indicated that the ordered dodecahydrate is more stable than its disordered counterpart, suggesting kinetic persistence of structural disorder. Solubility measurements were conducted with solutions prepared either from anhydrous Na3PO4 or from Na3(PO4)·12H2O·1/6NaOH and revealed that release of interstitial NaOH from the hydrate precursor elevated solution alkalinity, thereby significantly reducing phosphate solubility relative to solutions prepared with anhydrous Na3PO4 across 20–44 °C. These results begin to reconcile inconsistencies in prior solubility data and clarify how phase composition dictates phosphate precipitation under alkaline conditions.

Graham, Trenton R. (ORCID:0000000189078004)↗
DOE OSTI2025

Data-driven organic solubility prediction at the limit of aleatoric uncertainty

Abstract Small molecule solubility is a critically important property which affects the efficiency, environmental impact, and phase behavior of synthetic processes. Experimental determination of solubility is a time- and resource-intensive process and existing methods for in silico estimation of solubility are limited by their generality, speed, and accuracy. This work presents two models derived from the FASTPROP and CHEMPROP architectures and trained on BigSolDB which are capable of predicting solubility at arbitrary temperatures for a wide range of small molecules in organic solvent. Both extrapolate to unseen solutes 2–3 times more accurately than the current state-of-the-art model and we demonstrate that they are approaching the aleatoric limit (0.5–1$$\log S$$ log S ) of available test data, suggesting that further improvements in prediction accuracy require more accurate datasets. The FASTPROP-derived model (called FASTSOLV) and the CHEMPROP-based model are open source, freely accessible via a Python package and web interface, highly reproducible, and up to 2 orders of magnitude faster than current alternatives.

Science & Technology - Other Topics↗
NASA NTRS1979

The solubility of carbon monoxide in silicate melts at high pressures and its effect on silicate phase relations

Autoradiographic analysis and gas chromatography were used to measure the solubility in silicate melts of CO-CO2 vapors (30 to 40% CO by thermodynamic calculation) in equilibrium with graphite at temperatures up to 1700 deg C and pressures to 30 kbar. At near-liquidus temperatures CO-CO2 vapors were found to be slightly more soluble than CO2 alone. As a result of the apparently negative temperature dependence of CO solubility, the solubility of CO-CO2 at superliquidus temperatures is less than that of CO2. Melting points of two silicates were depressed more by CO than by CO2. Phase boundary orientations suggest that CO/CO + CO2 is greater in the liquid than in the vapor. The effect of the presence of CO on periodotite phase relations was investigated, and it was found that melts containing both CO and CO2 are nearly as polymerized as those containing only CO2. These results suggest that crystallization processes in planetary interiors can be expected to be about the same, whether the melts contain CO2 alone or CO2 and CO.

Eggler, D. H.↗
NASA NTRS1990

Solubility and partitioning of Ar in anorthite, diopside, forsterite, spinel, and synthetic basaltic liquids

The solubility and partitioning of Ar in natural anorthite, diopside, forsterite, spinel, and synthetic iron-free basaltic melts was investigated using a new technique that obviates the postquenching phase separation. It was found that the solubility of Ar in the minerals was surprisingly high. Moreover, the solubility of Ar in different samples of a particular mineral run in the same experiment varied more than the solubility in the same sample run in different experiments, suggesting that noble gases are held in lattice vacancy defects. Moreover, the results of TEM imaging revealed no anomalous microstructures, while EXAFS studies of some samples showed that Kr has no preferred site in the lattices, supporting the defect siting conclusion.

Broadhurst, C. Leigh↗
NASA NTRS1990

Nitric acid uptake by sulfuric acid solutions under stratospheric conditions - Determination of Henry's Law solubility

The uptake of nitric acid by sulfuric acid solutions representative of stratospheric particulate at low temperatures was measured to determine the solubility of nitric acid in sulfuric acid solutions as a function of H2SO4 concentration and solution temperature. Solubilities are reported for sulfuric acid solutions ranging from 58 to 87 wt pct H2SO4 over a temperature range from 188 to 240 K, showing that, in general, the solubility of nitric acid increases with decreasing sulfuric acid concentration and with decreasing temperature. The measured solubilities indicate that nitric acid in the global stratosphere will be found predominantly in the gas phase.

Reihs, Christa M.↗
NASA NTRS1991

The solubility of the tetragonal form of hen egg white lysozyme from pH 4.0 to 5.4

Hen egg white lysozyme solubilities in the presence of the tetragonal crystal form have been determined. Conditions investigated cover the pH range 4.0 to 5.4, varying from 2.0 to 7.0 percent NaCl concentrations and from 4 to 25 C. In all instances, the solubilities were found to increase with temperature and decrease with increasing salt concentration. The effects of pH were more complex, showing a decreasing solubility with increasing pH at low salt concentration and an increasing solubility with increasing pH at high salt concentration.

Cacioppo, Elizabeth↗
NASA NTRS1993

The solubility of gold in silicate melts: First results

The effects of oxygen fugacity and temperature on the solubility of Au in silicate melts were determined. Pd-Au alloys were equilibrated with silicate of anorthite-diopside eutectic composition at different T-fO2 conditions. The behavior of Au was found to be similar to that of Pd reported recently. Au solubilities for alloys with 30 to 40 at. percent Au decrease at 1400 C from 12 ppm in air to 160 ppb at a log fO2 = -8.7. The slope of the log(Me-solubility) vs. log(fO2) curve is close to 1/4 for Au and the simultaneously determined Pd suggesting a formal valence of Au and Pd of 1+. Near the IW buffer Pd and Au solubilities become even less dependent on fO2 perhaps reflecting the presence of some metallic Au and Pd.

Borisov, A.↗
NASA NTRS1993

Humidity effects on soluble core mechanical and thermal properties (polyvinyl alcohol/microballoon composite) type CG extendospheres, volume 2

This document constitutes the final report for the study of humidity effects and loading rate on soluble core (PVA/MB composite material) mechanical and thermal properties under Contract No. 100345. This report describes test results procedures employed, and any unusual occurrences or specific observations associated with this test program. The primary objective of this work was to determine if cured soluble core filler material regains its tensile and compressive strength after exposure to high humidity conditions and following a drying cycle. Secondary objectives include measurements of tensile and compressive modulus, and Poisson's ratio, and coefficient of thermal expansion (CTE) for various moisture exposure states. A third objective was to compare the mechanical and thermal properties of the composite using 'SG' and 'CG' type extendospheres. The proposed facility for the manufacture of soluble cores at the Yellow Creek site incorporates no capability for the control of humidity. Recent physical property tests performed with the soluble core filler material showed that prolonged exposure to high humidity significantly degradates in strength. The purpose of these tests is to determine if the product, process or facility designs require modification to avoid imparting a high risk condition to the ASRM.

Source record↗
NASA NTRS1999

Buffer Effects in the Solubility, Nucleation and Growth of Chicken Egg White Lysozyme

The growth of protein crystals is important for determination of their three-dimensional structure, which relates to their biochemical functions and to the practical goal of designing pharmaceuticals to modify that function. While many proteins have been successfully crystallized by a variety of methods, there is still limited understanding of the process of nucleation and growth of even the simplest proteins. Chicken egg-white lysozyme (CEWL) is readily crystallized under a variety of conditions, and studies underway at MSFC are designed to elucidate the mechanisms by which the crystals nucleate and grow. We have investigated the effect of buffer choice on the solubility, nucleation and growth of CEWL. CEWL was purified by dialysis against a .05M phosphate buffer and chromatographic separation from contaminants in a sepharose column. Solubility studies were made as a function of buffer concentration for phosphate and formate buffers, and the nucleation and growth of crystals at 10 C was studied as a function of pH for oxalate, succinate, formate, butyrate, carbonate, phosphate and acetate buffer solutions. The solubility data support the conclusion that there is a solubility minimum as a function of buffer concentration for amphiphilic molecules, while no minimum is observed for a phosphate buffer. Nucleation is suppressed at pH greater than pKa for all buffers except phosphate. The aspect ratio of the (110) faces is shown to be a function of crystal size, rather than pH.

Gibson, Ursula J.↗
NASA NTRS2004

Solubility of HOBr in Acidic Solution and Implications for Liberation of Halogens Via Aerosol Processing

Halogen species are known to catalytically destroy ozone in several regions of the atmosphere. In addition to direct catalytic losses, bromine compounds can indirectly enhance ozone loss through coupling to other radical families. Hypobromous acid (HOBr) is a key species in the linkage of BrOx to ClOx and HOx. The aqueous- phase coupling reaction HOBr + HCI (right arrow) BrCl + H2O may provide a pathway for chlorine activation on sulfate aerosols at temperatures warmer than those required for polar stratospheric cloud formation. We have measured t h e solubility of HOBr in 45 - 70 wt% sulfuric acid solutions. Over the temperature range 201 - 252 K, HOBr is quite soluble in sulfuric acid, H* = 10(exp 4) - 10(exp 7) mol dm(exp -3) atm(exp -1). The expected inverse dependence of H* on temperature was observed, but only a weak dependence on acidity was found. The solubility of HOBr is comparable to that of HBr, indicating that equilibrium concentrations of HOBr could equal or exceed those of HBr in upper tropospheric and lower stratospheric aerosols. Despite the high solubility of HOBr, aerosol volumes are not large enough to sequester a significant fraction of inorganic bromine from the gas phase. Our measurements of HOBr uptake in aqueous sulfuric acid in the presence of other brominated gases show the evolution of gaseous products including Br2O and Br2.

Iraci, Laura T.↗
NASA NTRS1991

Soluble carbohydrate allocation to roots, photosynthetic rate of leaves, and nitrate assimilation as affected by nitrogen stress and irradiance

Upon resupply of exogenous nitrogen to nitrogen-stressed plants, uptake rate of nitrogen is enhanced relative to nonstressed plants. Absorption of nitrogen presumably is dependent on availability of carbohydrates in the roots. A buildup in soluble carbohydrates thus should occur in roots of nitrogen-stressed plants, and upon resupply of exogenous nitrogen the increased uptake rate should be accompanied by a rapid decline in carbohydrates to prestress levels. To evaluate this relationship, three sets of tobacco plants growing in a complete hydroponic solution containing 1.0 mM NO3- were either continued in the complete solution for 21 d, transferred to a minus-nitrogen solution for 21 d, or transferred to a minus-nitrogen solution for 8-9 d and then returned to the 1.0 mM NO3- solution. These nitrogen treatments were imposed upon plants growing at photosynthetic photon flux densities of 700 and 350 micromoles m-2 s-1. Soluble carbohydrate levels in roots increased during onset of nitrogen stress to levels that were fourfold greater than in roots of non-stressed plants. Following resupply of external nitrogen, a rapid resumption of nitrogen uptake was accompanied by a decline in soluble carbohydrates in roots to levels characteristic of nonstressed plants. This pattern of soluble carbohydrate levels in roots during onset of and recovery from nitrogen stress occurred at both irradiance levels. The response of net photosynthetic rate to nitrogen stress could be expressed as a nonlinear function of concentration of reduced nitrogen in leaves. The net photosynthetic rate at a given concentration of reduced nitrogen, however, averaged 10% less at the lower than at the higher irradiance. The decline in net photosynthetic rate per unit of reduced nitrogen in leaves at the lower irradiance was accompanied by an increase in the nitrate fraction of total nitrogen in leaves from 20% at the higher irradiance to 38% at the lower irradiance.

NASA Discipline Number 61-10↗
NASA NTRS2019

New Insights into the Heterogeneity of the Tagish Lake Meteorite: Soluble Organic Compositions of Variously Altered Specimens

The Tagish Lake carbonaceous chondrite exhibits a unique compositional heterogeneity that may be attributed to varying degrees of aqueous alteration within the parent body asteroid. Previous analyses of soluble organic compounds from four Tagish Lake meteorite specimens (TL5b, TL11h, TL11i, TL11v) identified distinct distributions and isotopic compositions that appeared to be linked to their degree of parent body processing (Herd et al. 2011; Glavin et al. 2012; Hilts et al. 2014). In the present study, we build upon these initial observations and evaluate the molecular distribution of amino acids, aldehydes and ketones, monocarboxylic acids, and aliphatic and aromatic hydrocarbons, including compound‐specific δ13C compositions, for three additional Tagish Lake specimens: TL1, TL4, and TL10a. TL1 contains relatively high abundances of soluble organics and appears to be a moderately altered specimen, similar to the previously analyzed TL5b and TL11h lithologies. In contrast, specimens TL4 and TL10a both contain relatively low abundances of all of the soluble organic compound classes measured, similar to TL11i and TL11v. The organic‐depleted composition of TL4 appears to have resulted from a relatively low degree of parent body aqueous alteration. In the case of TL10a, some unusual properties (e.g., the lack of detection of intrinsic monocarboxylic acids and aliphatic and aromatic hydrocarbons) suggest that it has experienced extensive alteration and/or a distinct organic‐depleted alteration history. Collectively, these varying compositions provide valuable new insights into the relationships between asteroidal aqueous alteration and the synthesis and preservation of soluble organic compounds.

Tagish Lake↗
DOE OSTI2026

The solubility of NdPO 4 and DyPO 4 and stability of Nd and Dy chloride and hydroxyl complexes as a function of pH and salinity to 450 °C

The mobility of rare earth elements (REE) in geological systems is often controlled by the stability of monazite and xenotime, which are important hosts for the light and heavy REE. These REE phosphates constitute important resources and provide information on ore formation conditions and timing due to their uses as geothermometers and geochronometers. While the thermodynamic properties for these minerals are well-established up to high temperature and pressure, the properties for the aqueous REE complexes are not well constrained with limited information up to 300 °C. In this study, the solubility of synthetic NdPO 4 and DyPO 4 endmembers were measured in hydrothermal sub- to supercritical NaCl-bearing aqueous solutions from 350 at saturated water vapor pressure to 450 °C at 700 bar. The speciation of Nd and Dy was determined in acidic to alkaline solutions (pH 25 °C values from 2 to 10), and indicates that the hydroxyl species REE(OH) 2 + and REE(OH) 3 0 predominate at low salinity (0.01 mol/kg NaCl) with some contribution of REE chloride species REECl 2+ and REECl 2 + in acidic fluids. The REE phosphate solubility measured in these experiments is up to two orders of magnitude higher than predicted using existing thermodynamic properties from literature for aqueous species extrapolated from lower temperature data to supercritical conditions. To address this discrepancy, the thermodynamic properties of the REE aqueous species were optimized using GEMSFITS to derive the formation constants for the REE chloride (β Cl ) and hydroxyl (β OH ) complexes in the studied temperature range. This study highlights the importance of the hydroxyl species REE(OH) 2 + and REE(OH) 3 0 over a wide range of pH and temperature. As a result, the revised thermodynamic properties for Dy and Nd chloride and hydroxyl species more accurately predict the solubility of NdPO 4 and DyPO 4 and provide insight into the speciation and mobility of the light and heavy REE in hydrothermal supercritical fluids in the crust.

58 GEOSCIENCES↗
DOE OSTI2026

Structural Origins of High MoO 3 Solubility in Peraluminous Borosilicate Glasses

Molybdenum (Mo) imposes strict loading limits in conventional borosilicate nuclear waste glasses due to the tendency of tetrahedral molybdate [MoO 4 ] 2− species to phase-separate and crystallize as alkali molybdates. Here, we demonstrate an unprecedented 13.96 wt % (7.51 mol %) MoO 3 solubility in peraluminous sodium aluminoborosilicate glasses a ∼15× increase over their peralkaline counterparts. Using Raman spectroscopy, multinuclear and dipolarcorrelation magic angle spinning nuclear magnetic resonance (MAS NMR), electron paramagnetic resonance (EPR), and scanning transmission electron microscopy (STEM)-energy dispersive spectroscopy (EDS), we reveal that Nadeficient, low optical basicity conditions stabilize octahedral MoO 6 units, which polymerize into molybdite-like Mo−O clusters dispersed within the glass matrix. These Mo-rich clusters suppress the formation of depolymerized [MoO 4 ] 2− environments typically responsible for Na 2 MoO 4 precipitation and instead promote the formation of Na 2 Mo 2 O 7 as the saturation phase. Concurrently, Mo solubility drives the conversion of AlO 4 − to higher-coordination AlO 5 species, liberating Na + that is subsequently sequestered in molybdate-rich domains. The combined evolution of Mo coordination, modifier redistribution, and network depolymerization provides a mechanistic basis for the markedly enhanced Mo solubility in peraluminous compositions. These findings establish new structural guidelines for designing aluminoborosilicate waste forms with substantially greater capacity to incorporate Mo-rich nuclear waste streams.

Amorphous materials↗
DOE OSTI2024

Single-Step Nonthermal Plasma Synthesis of Water-Soluble and Near-Infrared-Emitting Si Quantum Dots for Bioimaging Applications

Here, we present a single-step nonthermal plasma method for the synthesis of near-infrared (NIR)-emitting and water-soluble Si quantum dots (QDs) for bioimaging applications. Oxygen gas and water vapor were introduced together with acrylic acid (AA) into the afterglow region of the synthesis plasma leading to the surface functionalization of the upstream synthesized Si QDs. The simultaneous surface oxidation and ligand grafting enabled solubility and colloidal stability of the Si QDs in water, as evidenced by strongly reduced hydrodynamic diameters. Aged Si QDs in water emitted NIR photoluminescence (PL) at around 830 nm. The PL quantum yield of the Si QDs in water increased over time from initially undetectable to ~30% after 8 days. Cell viability tests showed that >70% of 3T3 cells survived for 24 h at a concentration of 200 μg/mL of oxidized AA grafted Si QDs. The water solubility, NIR emission with a high quantum yield, and cell viability make the Si QDs promising for bioimaging applications.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A Model of Hydrogen Solubility in Palladium-Silver Alloys

Fusion fuel cycle designs depend on palladium and palladium-silver alloys. The selective permeability of these is used to separate hydrogen isotopes from other elements. Predicting the solubility of hydrogen isotopes in palladium-silver alloys is important for the design of key unit operations for tritium processing. This paper presents a model of hydrogen isotope solubility in palladium and palladium-silver alloys based on Guggenheim’s quasichemical lattice theory. The model parameters were determined as functions of isotope molecular weight and the silver content of the alloy. The model predicts reasonable values for the solubility of protium, deuterium, and tritium over a wide range of temperatures, pressures, and alloy compositions.

08 HYDROGEN↗