Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Geochemical Modelling”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Inorganic Hydrogeochemistry in the 21st Century

Abstract Chemical and isotopic processes occur in every segment of the hydrological cycle. Hydrogeochemistry—the subdiscipline that studies these processes—has seen a transformation from “witch's brew” to credible science since 2000. Going forward, hydrogeochemical research and applications are critical to meeting urgent societal needs of climate change mitigation and clean energy, such as (1) removing CO 2 from the atmosphere and storing gigatons of CO 2 in soils and aquifers to achieve net‐zero emissions, (2) securing critical minerals in support of the transition from fossil fuels to renewable energies, and (3) protecting water resources by adapting to a warming climate. In the last two decades, we have seen extensive activity and progress in four research areas of hydrogeochemistry related to water‐rock interactions: arsenic contamination of groundwater; the use of isotopic and chemical tracers to quantify groundwater recharge and submarine groundwater discharge; the kinetics of chemical reactions and the mineral‐water interface's control of contaminant fate and transport; and the transformation of geochemical modeling from an expert‐only exercise to a widely accessible tool. In the future, embracing technological advances in machine learning, cyberinfrastructure, and isotope analytical tools will allow breakthrough research and expand the role of hydrogeochemistry in meeting society's needs for climate change mitigation and the transition from fossil fuels to renewable energies.

Zhu, Chen (ORCID:0000000153746787)↗
DOE OSTI2024

Targeted Rare Earth Element Extraction from Mine Drainage Treatment Solids Informed by Advanced Characterization

In support of a clean energy transition in the U.S., National Energy Technology Laboratory (NETL) has collaborated with staff at Hedin Environmental and students at the University of Pittsburgh to characterize critical mineral content and recovery potential from acid mine drainage treatment solids (AMD solids). AMD solids in Appalachia are an unconventional feedstock of rare earth elements (REEs), with potential of suppling 1,102 tons REE/year. To inform recovery efforts, select AMD solids were examined using synchrotron microprobe analysis in conjunction with USGS-developed geochemical modeling to indicate likely phases hosting critical minerals (REE, Co, Ni, etc.) and associated metals . More than 100 AMD solids were collected from 94 passive AMD treatment systems in Pennsylvania, where limestone aggregates are used for acidity neutralization. As pH increases, dissolved metals and critical minerals in AMD are attenuated as surface coatings on limestone. The collected AMD solids contained up to 2000 mg/kg REE, up to 13,000 mg/kg transition metals (Co, Ni, Zn) and up to 440 mg/kg Li. Regardless of the diverse chemical compositions from AMD solids (Al-rich, Mn-rich, or Al,Fe,Mn-rich), REEs were mostly associated with Al and Mn (hydr)oxides, while select heavy REEs (e.g., Gd, Dy) were co-localized with Fe (hydr)oxides. Co and Ni have different distribution zones, while both co-localized with Mn (hydr)oxides. Based on this characterization, NETL developed a patent-pending innovative step-leaching protocol, “Targeted Rare Earth Extraction (TREE)” to effectively recover up to 90% REE and 60% Co in separate steps. In addition, select post-TREE solid residuals (purified Al oxides, or Mn oxides) can be further developed into functional materials (e.g., lithium and CO2 sorbents) needed for green energy transition and carbon management. This characterization-informed approach as well as TREE processing from AMD solids can be used for other legacy wastes (e.g., coal ash, oil and gas drill cutting, mine tailings), and offers an opportunity to transform waste streams into environmental and economic assets that meet U.S. Department of Energy and U.S. Environmental Protection Agency goals.

characterization and extraction of rare earth elem↗
DOE OSTI2025

Informed Critical Mineral Recovery from Fossil Energy Waste Feedstocks

Critical minerals (CM), such as rare earth elements (REE), cobalt, nickel, and lithium, have important uses in modern energy and technologies, yet are vulnerable to potential supply chain disruptions. One potential domestic CM source is fossil energy wastes, such as coal combustion ash, acid mine drainage (AMD) and treatment solids (AMD solids), and Oil and Gas (O&G) drilling wastes (drill cuttings and produced waters). CM recovery from these feedstocks is promising due to their abundant quantity and fast availability as waste products. To develop informed and effective CM recovery, DOE’s National Energy Technology Laboratory (NETL) have collected and analyzed CM data for aforementioned fossil energy wastes, and utilized advanced geochemical characterization (e.g., synchrotron microprobe, sequential extraction and geochemical modeling) to identify the CM speciation and binding environments. Novel methods that recover multiple CMs while co-producing other valuable byproducts from these feedstocks have been developed. Successful examples include: (1) the discovery of easily mobile REE phases in Ca-rich coal combustion ash resulted in a patented REE recovery process from the ash feedstock while producing zeolite sorbents from the extraction wastes; (2) the successful identification of REE/Co/Ni/Zn hosting phases in acid mine drainage treatment solids (AMD solids) has informed the sequential CM recovery from AMD solids and has inspired lithium sorbent development from the extraction wastes; (3) the recovery potential of Li and other CMs in O&G produced waters and drill cuttings has been explored while the extraction residuals have been demonstrated to support plant growth as soil supplements. The innovations driven by characterization information have the potential to maximize CM recovery revenue, offset the cost of waste management and wastewater treatments while reducing the cost and environmental footprint of CM extraction.

characterization and extraction of rare earth elem↗
DOE OSTI2025

The potential for New Mexico basalts to sequester CO2 with a focus on critical element mobility

This study investigates the potential for New Mexico basalts to serve as geologic CO₂ sequestration media through mineral carbonation. Batch-type experiments were conducted using crushed basalts from the Carrizozo and Taos regions at low PCO₂ (0.7–2 bar) and temperatures up to 40°C over 180 days. The experiments evaluated the kinetics of CO₂-water-rock interaction, cation release, and critical element mobility (Cu, Ni, Co, Zn). Solid and fluid samples were analyzed using SEM, EMPA, ICP-OES, and ICP-MS, and geochemical modeling was performed with GEM-Selektor and PHREEQC. Results indicated that up to 80% of the injected CO₂ was mineralized within 100 days, forming secondary carbonates such as siderite and ankerite. Additionally, significant mobilization of critical metals was observed, which has implications for resource recovery and mine-waste valorization in future CO₂ sequestration projects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Subsurface H 2 Storage: A Williston Basin Commercial-Scale Resource Study

Poster for the 2024 NETL Resource Sustainability Project Review Meeting, Pittsburgh, Pennsylvania, April 2-4, 2024. This poster presents a commercial‑scale assessment of subsurface hydrogen storage potential in the North Dakota portion of the Williston Basin, evaluating saline formations, depleted oil and gas reservoirs, and salt formations. The study integrates laboratory characterization, reservoir simulation, and basinwide analysis to assess storage capacity, injectivity, recovery, and risks related to geochemical, microbial, and wellbore interactions. Results support the feasibility of large‑volume, secure hydrogen storage and provide a framework to guide future hydrogen commercialization and infrastructure development.

08 HYDROGEN↗
DOE OSTI2026

NOVEL AQUEOUS GEOCHEMISTRY AT EXTREME CONDITIONS

The overall aim of the project is to develop quantitative predictive geochemical modelling of aqueous fluid-rock-hydrocarbon interactions in the Earth by building on recent state-of-the-art experimental data and ab initio calculations of extreme aqueous fluid chemistry

Source record↗
DOE OSTI2026

Innovations Driven by Advanced Characterization to Strategize Critical Mineral Production and Beneficial Reuse from Fossil Energy Waste

Critical minerals (CM), such as rare earth elements (REE), cobalt, nickel, and lithium, have important uses in modern electronics and advanced manufacturing, yet are vulnerable to potential supply chain disruptions. Relatively abundant and readily available fossil energy (FE) wastes, such as coal combustion ash, acid mine drainage (AMD) and treatment solids (AMD solids), and Oil and Gas (O&G) drilling wastes (drill cuttings and produced waters) are under consideration as CM feedstocks. The National Energy Technology Laboratory (NETL) has studied CM resources for various FE wastes as part of the U.S. Department of Energy’s mission of bolstering the domestic CM supply, and makes the data available to the public on EDX at sites such as the NEWTS group. Advanced characterization utilizing synchrotron x-ray techniques coupled with laboratory extractions has been performed to identify CM hosting phases in these FE wastes to inform CM recoverability mechanisms. Novel methods to selectively recover CMs while co-producing other valuable byproducts have been developed. Successful examples discussed here include: (1) The identification of REE/Co/Ni/Sc binding and hosting phases in select FE waste (coal combustion ash and AMD solids), resulting in the development of a patented CM step-extraction process, (2) coupled production of functional sorbents from these extraction wastes and for CM recovery. A pilot-scale testing to evaluate the patent’s technical feasibility for extracting REE from coal ash on a barrel scale has been successfully performed. Additionally, (3) evaluation and measurements of brine geochemistry from U.S. O&G produced waters has informed a high Li recovery potential from Marcellus Shale produced water. NETL researchers have been developing tailored pre-treatment processes, an innovative and highly durable lithium sorbent, and geochemical model guided precipitation to accelerate Li production from the Marcellus Shale produced waters. These innovations driven by characterization are integral for maximizing and advancing the potential for CM recovery while offsetting the cost and environmental footprint for FE waste management.

critical mineral processing↗
DOE OSTI2022

Influence of sequential stimulation practices on geochemical alteration of shale

Water-based hydraulic fracturing fluids (HFFs) can chemically interact with formation shale, resulting in altered porosity and permeability of the host rock. Experimental investigations of spatial and temporal shale-HFF interactions are helpful in interpreting chemical compositions of the injectate, as well as predicting alteration of hydraulic properties in the reservoir due to mineral dissolution and precipitation. Most bench-top experiments designed to study shale-HFF chemical interactions, either using batch reactors or flow-through setups, are carried out assuming that the acid spearhead has already become mixed with neutral HFFs. During operations, however, HFFs are typically injected according to a sequenced pumping schedule, starting with a concentrated acid spearhead, followed by multiple additions of near-neutral pH HFFs containing chemical amendments and proppant. In this study, we use geochemical modeling to consider whether this pre-mixed experimental protocol provides results directly comparable to a sequential discrete fluid-shale interaction protocol. Our results show that for the batch system, the transient evolution in major ion concentrations is faster with the sequential procedure. After 2 h of reaction time, the two protocols converge to the same aqueous concentrations. In a flow-through geometry, the pre-mixed model predicts extensive chemical alteration close to the injection point but negligible alteration downstream. In contrast, the sequential model predicts mineral reactions over hundreds of meters along the flow path. The extent of shale alteration in the sequential model at a given location depends on shale mineralogy and where the acid spearhead resides during the shut-in period. The predictive model developed in this study can help experimentalists to design bench-top tests and operators to better translate the results of laboratory experiments into practical applications.

Li, Qingyun↗
NASA NTRS1973

Properties of the solar nebula and the origin of the moon.

The basic geochemical model of the structure of the moon proposed by Anderson, in which the moon is formed by differentiation of the calcium, aluminium, and titanium-rich inclusions in the Allende meteorite, is accepted, and the conditions for formation of this moon within the solar nebula models of Cameron and Pine are discussed. The basic material condenses while iron remains in the gaseous phase, which places the formation of the moon slightly inside the orbit of Mercury. Some condensed metallic iron is likely to enter the moon in this position, and since the moon is assembled at a very high temperature, it is likely to have been fully molten, so that the iron can remove the iridium from the silicate material and carry it down to form a small core. Interactions between the moon and Mercury lead to the present rather eccentric Mercury orbit and to a much more eccentric orbit for the moon, reaching past the orbit of the earth, establishing conditions which are necessary for capture of the moon by the earth.

Cameron, A. G. W.↗
NASA NTRS1977

Some constraints on the thermal history of the lunar magma ocean

If the accumulating evidence is accepted that the outer portion of the moon was molten for 100-200 million years, it is clear that a permanent insulating surface layer existed over nearly all of that epoch. Considerations of crustal stability against break-up and foundering lead to the view that this insulating blanket must have been an early-forming plagioclase-rich layer light enough to float on the hot magma. It is found that radiometric age-dating evidence implies a fairly specific history for the solidification of the lunar magma ocean. The possibility is anticipated that geochronological and petrological constraints will be sufficient to narrow the range of allowed geophysical and geochemical models. It is hoped that such a study will make it possible to deduce the original depth, and hence, the composition of the lunar magma ocean. If the moon accreted homogeneously, the composition of the magma ocean will also be that of the whole moon, and hence such models should allow estimation of the bulk lunar composition.

Herbert, F.↗
NASA NTRS1981

Hydrazines and carbohydrazides produced from oxidized carbon in earth's primitive environment

Whether abiological organic compounds can be formed from the interactions of energy sources with nitrogen, oxidized carbon and water is held to be of importance in geochemical models of the primordial earth atmosphere. It is reported that experiments using quenched spark discharges through molecular nitrogen on aqueous suspensions of CaCO3 and other reactants to simulate the hydrosphere/atmosphere interface yield hydrazine and carbohydrazine in significant but low yields. Such reactions in primitive aquatic environments may have supplied a pathway for chemical evolution and the origin of life, on a primitive earth in which fully oxidized states of carbon were available for the primary synthesis of organic matter.

Folsome, C. E.↗
NASA NTRS1987

Mars: Spectral signatures seen and unseen

Intrepretation of Mars surface reflectance spectra and geochemical modeling of the surface material are different approaches to the same problem (determining the compositional nature and evolution of the surface of Mars). The degree to which these two approaches agree is studied. This study involves: current understanding of the reflectance of Mars, and reflectance spectra of proposed Mars constituents.

Blaney, Diana L.↗
NASA NTRS1989

Sources of clasts in terrestrial impact melts - Clues to the origin of LKFM

Low-K Fra Mauro (LKFM) 'basalt', which is found exclusively as an impact melt rock, cannot be modeled geochemically from its clast population or from any combination of known pristine lunar rock types. To clarify clast/melt relationships, a study was made of impact melt rocks from Mistastin Lake crater, Labrador, where there are only three target rocks: anorthosite, quartz monzonite, and granodiorite. Feldspar compositions in these rocks define distinct fields on the An-Ab-Or ternary diagram, making it possible to identify the source of each feldspar clast. Clasts in the Mistastin impact melts do not reflect the abundance of target rocks melted during the impact. The abundance of anorthosite in the clast population varies from 34 to 100 percent compared to a relatively constant value of 65 percent calculated to be in the melt matrix. Therefore the clasts appear to be derived predominantly from material relatively far removed from the zone of impact melting. Melt-matrix composition is dictated strictly by the composition of the target materials within a small radius around and below the point of impact. This suggests that the LKFM composition was derived from a lower crustal source.

Mccormick, K. A.↗
NASA NTRS1989

Geological and geochemical record of 3400-million-year-old terrestrial meteorite impacts

Beds of sand-sized spherules in the 3400-million-year-old Fig Tree Group, Barberton Greenstone belt, South Africa, formed by the fall of quenched liquid silicate droplets into a range of shallow- to deep-water depositional environments. The regional extent of the layers, their compositional complexity, and lack of included volcanic debris suggest that they are not products of volcanic activity. The layers are greatly enriched in iridium and other platinum group elements in roughly chondritic proportions. Geochemical modeling based on immobile element abundances suggests that the original average spherule composition can be approximated by a mixture of fractionated tholeiitic basalt, komatiite, and CI carbonaceous chondrite. The spherules are thought to be the products of large meteorite impacts on the Archean earth.

Lowe, Donald R.↗
NASA NTRS1990

Geochemical evolution of the northern plains of Mars - Early hydrosphere, carbonate development, and present morphology

An equilibrium geochemical model of the primitive Martian atmosphere-regolith-ocean system that could have existed early in the history of Mars is developed. The results of this model are used to examine the evolution of the volatile budget of Mars and the processes occurring in the Martian ocean that may have contributed to the deposition of large carbonate beds on the northern plains. Results of this model are compared to those of the Pollack et al. (1987) model.

Schaefer, Martha W.↗
NASA NTRS1993

Detectability of crystalline ferric and ferrous minerals on Mars

Telescopic and spacecraft spectroscopic and geochemical data have been used to constrain the surface mineralogy of Mars and to yield clues about past and present Mars surface weathering/alteration scenarios. Based primarily on their visible to near-IR reflectance properties, several terrestrial iron-bearing minerals have been either identified on Mars or proposed as Mars spectral analogs. Among these are crystalline hematite, pyroxenes, as well as poorly crystalline materials like nonophase hematite and palagonite. Other iron-bearing minerals include nontronite, magnetite, jarosite, and goethite and the have been proposed as Mars surface constituents based on Viking Lander measurements or geochemical modeling. If present on Mars, these materials likely appear as spectral mixtures at the coarse spatial resolution of remotely sensed data. The detectability of any of these components must be evaluated relative to the other components with which they occur. The primary goal of this study is to determine how much of any given mineral would have to be present for it to be detectable in remotely-sensed data. Here, the detectability of iron-bearing minerals was evaluated using detection threshold analysis (DTA), an analytical technique based on spectral mixture analysis.

Sabol, Donald E., Jr.↗
NASA NTRS1993

Rare Earth elements in individual minerals in Shergottites

Shergottites (i.e., Shergotty, Zagami, EETA79001, ALHA77005, and LEW88516) are an important set of achondrites because they comprise the majority of the SNC group of meteorites (nine, in total, known to us), which are likely to be samples of the planet Mars. Study of these meteorites may therefore provide valuable information about petrogenetic processes on a large planetary body other than Earth. Rare earth element (REE) distributions between various mineral phases were found to be useful in geochemically modeling the petrogenesis of various rock types (terrestrial and meteoritic). However, with the exception of a few ion microprobe studies and analyses of mineral separates, there has previously not been any comprehensive effort to characterize and directly compare REE in individual minerals in each of the five known shergottites. Ion microprobe analyses were made on thin sections of each of the shergottites. Minerals analyzed were pyroxenes (pigeonite and augite), maskelynite, and whitlockite. The REE concentrations in each mineral type in each shergottite is given.

Wadhwa, Meenakshi↗
NASA NTRS1994

Volatiles in the Earth: All shallow and all recycled

A case can be made that accretion of the Earth was a high-temperature process and that the primordial Earth was dry. A radial zone-refining process during accretion may have excluded low-melting point and volatile material, including large-ion lithophile elements toward the surface, leaving a refractory and zoned interior. Water, sediments and altered hydrous oceanic crust are introduced back into the interior by subduction, a process that may be more efficient today than in the past. Seismic tomography strongly suggests that a large part of the uppermantle is above the solidus, and this implies wet melting. The mantle beneath Archean cratons has very fast seismic velocities and appears to be strong to 150 km or greater. This is consistent with very dry mantle. It is argued that recycling of substantial quantities of water occurs in the shallow mantle but only minor amounts recycle to depths greater than 200 km. Recycling also oxidizes that mantle; ocean island ('hotspot') basalts are intermediate in oxidation state to island-arc and midocean ridge basalts (MORB). This suggests a deep uncontaminated reservoir for MORB. Plate tectonics on a dry Earth is discussed in order to focus attention on inconsistencies in current geochemical models of terrestrial evolution and recycling.

Anderson, Don L.↗