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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Liquid–Liquid Microfluidic Flows for Ultrafast 5-Hydroxymethyl Furfural Extraction

We study the effects of liquid–liquid flow patterns on the extraction of 5-hydroxymethyl furfural from the aqueous phase into an organic phase (methyl isobutyl ketone, ethyl acetate, and 2-pentanol) at ultrashort residence times of 0.2–20 s in a coiled capillary microchannel. Slug, droplet, slug-droplet, dispersed, parallel, annular, and irregular two-phase flow patterns are generated. We evaluate the extraction efficiency and the volumetric mass transfer coefficient via experiments and computational fluid dynamics (CFD). The CFD predictions are in quantitative agreement with the experimental data. The convective and diffusive contributions to the mass transfer of different flow patterns are analyzed. For all solvent pairs, the extraction efficiency varies irregularly with increasing flow rate due to changes in the mass transfer mechanism caused by a transition between flow regimes. Overall, we demonstrate >90% extraction efficiencies with high volumetric mass transfer coefficients ranging from 0.006 to 2.17 s–1. Furthermore, a merit index is defined to assess the trade-off between the fast mass transfer and the pressure drop in biphasic microchannels. In general, the mass transfer rate increases significantly at high flow rates at the expense of a high-pressure drop. Furthermore, the ethyl acetate/water irregular flow pattern is optimal due to a large throughput, extraction efficiency, and mass transfer coefficient, with a minimal pressure drop.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Analysis of Extracted Ingredients from Dairy Byproduct Using Dimethyl Ether

Whey permeate is a byproduct created in large quantities from the dairy industry with limited applications due to transportation and stability. Whey permeate is primarily comprised of water, carbohydrates, and minerals with minimal contribution of proteins. Various biomasses in food processing have utilized liquid dimethyl ether (DME) as a form of extraction for high-value ingredients and dewatering. DME is a growing interest in wastewater and biomass treatment due to it being a green solvent, ability to dissolve organic solvents, and miscibility with water. The current study is to determine if DME can effectively dewater whey permeate as well as recover components that can be further used in the food industry as a value-added ingredient. Analysis of the liquid extract and solid extract was evaluated with inductively coupled plasma-mass spectrometry (ICP-MS) and solid extracts were further characterized with the application of a scanning electron microscope (SEM).

09 - BIOMASS FUELS↗
DOE OSTI2022

Correlation between Redox Potential and Solvation Structure in Biphasic Electrolytes for Li Metal Batteries

The activity of lithium ions in electrolytes depends on their solvation structures. However, the understanding of changes in Li + activity is still elusive in terms of interactions between lithium ions and solvent molecules. Herein, the chelating effect of lithium ion by forming [Li(15C5)] + gives rise to a decrease in Li + activity, leading to the negative potential shift of Li metal anode. Moreover, weakly solvating lithium ions in ionic liquids, such as [Li(TFSI) 2 ] - (TFSI = bis(trifluoromethanesulfonyl)imide), increase in Li + activity, resulting in the positive potential shift of LiFePO 4 cathode. This allows the development of innovative high energy density Li metal batteries, such as 3.8 V class Li | LiFePO 4 cells, along with introducing stable biphasic electrolytes. In addition, correlation between Li + activity, cell potential shift, and Li + solvation structure is investigated by comparing solvated Li + ions with carbonate solvents, chelated Li + ions with cyclic and linear ethers, and weakly solvating Li + ions in ionic liquids. These findings elucidate a broader understanding of the complex origin of Li + activity and provide an opportunity to achieve high energy density lithium metal batteries.

25 ENERGY STORAGE↗
DOE OSTI2023

Performance of hydrophobic physical solvents for pre-combustion CO 2 capture at a pilot scale coal gasification facility

Here, in this paper, we present the first pilot plant data for hydrophobic physical solvents for CO 2 and H 2 S removal from coal-derived H 2 -rich syngas. Four physical solvents were tested under pre-combustion CO 2 capture conditions at bench scale and pilot plant scale: one baseline hydrophilic solvent and three hydrophobic solvents. The solvents were: (1) polyethylene-glycol-dimethyl ether (PEGDME), a hydrophilic solvent analog for the commercial process Selexol, (2) tributyl- phosphate (TBP), a commercially available hydrophobic solvent, (3) polyethylene glycol-poly(dimethylsiloxane) (PEG-PDMS-3), and (4) diethyl sebacate (CASSH-1), a novel, computationally screened hydrophobic solvent developed by the National Energy Technology Laboratory (NETL). All solvents were studied under pure gas (CO 2 /N 2 /H 2 /CH 4 ) equilibrium conditions at NETL followed by pilot plant testing with syngas at the University of North Dakota Energy & Environmental Research Center (UND EERC). Long term performance of CASSH-1 and PEDGME was then assessed with results compared to process simulation predictions. Within experimental uncertainties, all solvents showed comparable CO 2 absorption performance at above room temperature operation while the hydrophobic solvents had limited water uptake and low vapor pressure, which alleviates concerns related to corrosion, water absorption, and solvent loss to evaporation. These results indicate low viscosity, low vapor pressure hydrophobic solvents are a promising option for lower cost CO 2 capture from high pressure syngas applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Electrochemical Recovery of Rare-Earth Elements from Coal Fly Ash Using Ionic Liquids as both Extractant and Electrolyte

Rare-earth elements (REEs) are critical for medical technologies, electronics, and clean energy. Coal fly ash (CFA), a byproduct of coal combustion, offers a promising alternative REE source. However, efficient extraction and separation of REEs from CFA remain challenging due to the complex composition of CFA. This study introduces a sustainable method for REE recovery using a recyclable ionic liquid, betainium bis(trifluoromethylsulfonyl)imide ([Hbet]- [Tf 2 N]), which serves both as the extractant from CFA and as the electrolyte in electrodeposition. In the first stage, [Hbet][Tf 2 N] preferentially extracts REEs from CFA through leaching. In the second stage, the REE-enriched ionic liquid undergoes electrochemical deposition using amperometry techniques, where REEs are reduced and deposited onto the electrode. The deposition experiments were conducted from −0.5 to −2.0 V vs a Pt quasireference electrode in a three-electrode setup comprising titanium as the working electrode and platinum as both the reference and counter electrodes. Varying the applied potential enabled potential-dependent preferential REE deposition. At −0.5 V, neodymium (Nd) showed preferential recovery, reaching 25% with a separation factor of 37 over other REEs. In contrast, applying a more negative potential increased overall deposition, yielding ∼50% Nd recovery and 10−20% recovery for the remaining REEs. After recovery, the ionic liquid was regenerated and reused for a subsequent electrochemical recovery cycle. Overall, this study demonstrates a feasible approach for REE recovery from CFA waste, with potential to enhance resource utilization within the REE supply chain.

coal fly ash↗
DOE OSTI2021

Molecular Dynamics Simulations of Complexation of Am(III) with a Preorganized Dicationic Ligand in an Ionic Liquid

Preorganized ligands with imidazolium arms have been found to be highly selective in extracting Am(III) into ionic liquids (ILs), but the detailed structure and mechanism of the complexation process in the ionic solvation environment are unclear. Here, we carry out molecular dynamics simulation of the complexation of Am(III) with a preorganized 1,10-phenanthroline-2,9-dicarboxamide complexant (L) functionalized with alkyl chains and imidazolium cations in the butylmethylimidazolium bistriflimide ([BMIM][NTf 2 ]) IL. Both Am:L (1:1) and Am:L 2 (1:2) complexes are examined. In the absence of the ligand, Am(III) is found to be coordinated by six NTf 2 anions via nine O donors in the first solvation shell. In the Am:L complex, Am(III) is coordinated to the ligand via two O donors and four NTf 2 anions via seven O donors in the first coordination shell. In the Am:L 2 complex, Am(III) is coordinated to the two ligands via four O donors and four NTf 2 anions via five O donors. The imidazolium arms of the ligands play an important role in the secondary solvation environment by attracting NTf 2 anions closer to the metal center. As a result, we find that the binding free energy for the second L 2+ ligand is twice that for the first L 2+ ligand, making the Am:L 2 complex significantly more stable than the Am:L complex. This study highlights the multiple factors and tunability in using preorganized ligands with charged functional groups in an ionic solvation environment, which could hold the key to achieving desired selectivity in ion extraction efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Coupled Hydrothermal Extraction and Ligand-Associated Swellable Glass Media Recovery of Rare Earth Elements from Coal Fly Ash (Final Report)

Wayne State University (WSU) researchers, in collaboration with the University of California-Los Angeles (UCLA) and Los Alamos National Laboratory (LANL), have successfully developed a new sorbent media used in a process that concentrated the rare earth content in a coal fly ash sample from southeast MI by >350×, resulting in >13 wt% REO powder. The project developed a new DTPA-associated media that was used to concentrate total REEs. This project demonstrated a coupled hydrothermal extraction and solid-liquid recovery process that produced REO powder from raw fly ash while nearly eliminating the use of organic solvents. The project successfully: 1) identified a commercially viable ash supply with >$2.5 M in REO value being deposited monthly, 2) hydrothermally extracted >77% of REEs in coal fly ash (20% more than acid alone), 3) developed a new sorbent media that was used to concentrate REEs, 4) and engineered a process that resulted in a >13 wt% REO powder. The media also demonstrates a selectivity for mid and heavy REEs over Ce and La and the potential for use in separating individual rare earth elements. An invention disclosure for the sorbent media has been filed with WSU and a patent application will be submitted in the near future. The project examined the potential to couple hydrothermal leaching of coal fly ash with the engineering of a custom ligand-associated media to provide an organic solvent-free method of extracting and recovering REEs. Fly ash feedstock was collected from Detroit area coal-fired power plants, characterized for REE content, and subjected to a bench-top batch hydrothermal leaching/dissolution process inside custom-build pressure reactors at Los Alamos National Laboratory (LANL). This process applied a dissolution technique previously developed to process spent nuclear fuel and other nuclear materials. The modified ash was acidified and the resulting leachate was enriched with REEs along with Ca, Al, and Si. Ligands known to be effective in lanthanide/actinide separation were evaluated based on a series of criteria such as selectivity and association to organosilica through hydrophobicity. Batch experiments were conducted to establish the best conditions (e.g., pH, eluent, etc.) and best ligand systems for the effective extraction of REEs from the alkaline feed solution obtained from the hydrothermal leaching process. Once the organosilica-ligand extraction media was developed for REE concentration, an acidic solution was used to back extract and concentrate the REEs into a heavily REE-laden strip solution. The REEs in the strip solution were precipitated with oxalate to produce rare earth oxides.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2020

Formulation via Resonant Acoustic Mixing at LANL

Discussions in the middle of 2014 led researchers at LANL to seek an alternate formulation method for making PBX based explosives. We began looking into the use of Resonant Acoustic Mixers (RAM) to formulate explosives and mocks. Acoustic mixing had been used in pharmaceutical plants for mixing medicines and coating materials, so we envisioned transitioning that same technology to the energetics world. Up until this time only the wet slurry formulation method that had been used was from the 1940’s. This wet slurry method had been and still was the standard for all explosive formulations. The possibility of an alternate method needed to be looked at to advance the process by expanding solvent choices, substrates, and reducing costs. Acoustic mixing had been shown to mix powders, slurries, pastes or even liquids. A Resodyn LabRAM was purchased in late 2014 to explore these possible applications to energetics. This LabRAM was in a remote configuration that met our need for explosive operations.

36 MATERIALS SCIENCE↗
DOE OSTI2020

3D Structure of Oil Droplets in Hardened Geopolymer Emulsions: Impact of Various Commercial Liquid Oils - 20184

Cement-based solidification/stabilization (S/S) is a widely applied technique for the immobilization of inorganic hazardous constituents. However, S/S is considered less compatible for organic liquid waste (OLW) because organic compounds may inhibit binder hydration. Geopolymers (i.e. alumino-silicate materials) are an alternative for applications in which Portland cements are inappropriate. In a previous work, we proposed a direct immobilization of organic liquid waste in a geopolymer binder (GEOIL composite). We demonstrated the feasibility for producing various composites on model system (hexadecane) and on a hydraulic oil, which are dispersed in the geopolymer binder as droplets (10-50 μm typical size). In nuclear facilities, legacy waste based on organic liquids are currently stored. Many of them have been used for various applications in the nuclear industry (lubrication, cutting, analysis, liquid/liquid extraction..) with very wide chemical compositions. In this study, we study the influence of various commercial organic oils immobilized in hardened geopolymer emulsions by X-ray micro-tomography. Image analysis make it possible to determine the 3D spatial and size distributions of oil droplets in geopolymer emulsions. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Effect of Evaporation on Vapor Space Flammability in DWPF Process Vessels - 20278

The Savannah River Site (SRS) Defense Waste Processing Facility (DWPF) processes liquid high-level waste (HLW) and encapsulates it in glass within stainless-steel containers suitable for safe, long-term storage and disposal. Radiolytic and chemical decomposition of the liquid waste generates hydrogen and other flammable gases creating a hazard. The rate of flammable gas generation increases by an order of magnitude as temperature increases from sub-boiling to boiling. DWPF controls this hazard in process tanks by ensuring a minimum purge flow through each tank's head space. The minimum purge flow rate is established assuming dry air and neglecting evaporation. However, this study determined that steam from boiling in a representative process tank is sufficient to dilute flammable gases and, thereby, preclude flammability. For sub-boiling, water vapor is an insufficient diluent considering hydrogen's lower flammable limit (LFL) in air. However, the upper and lower flammable limits approach each other in a hydrogen-air-water-vapor environment as the water vapor concentration increases. This effect may preclude flammable conditions if water vapor concentration is about 60 volume percent or higher. A saturated, constant-pressure air-water system would achieve 60 volume percent water vapor at 86 deg. C. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Polymers in molten inorganic salt hydrate phase change materials: solubility and gelation

Inorganic salt hydrates are of interest as phase change materials (PCMs) for thermal energy storage because of their unique properties, such as high latent heats of fusion, moderate melting temperatures, high volumetric energy storage densities, and enhanced thermal conductivities compared to their organic counterparts. Because of the low viscosities of molten salt hydrates, the leakage and settling of solids can easily occur during their application. Polymers are promising candidates for preventing these issues. In addition, the non-flammability, non-volatility, and nontoxicity of many molten salt hydrates make them attractive options as “green” solvents for polymers. However, solutions of polymers in molten salt hydrates have rarely been studied and are poorly understood. The highly ionic environments in these materials created due to a scarcity of hydration water for ions leads to strong ionic interactions, with ramifications for polymer solubility and chain expansion. This Perspective article aims to focus on polymer solutions and gels in inorganic salt hydrates by comparing these systems with existing knowledge of polymers in traditional ionic liquids and aqueous salt solutions. To provide insight into the states of ions and water in molten salt hydrates and the degree of hydration of polymers in these solvents, infrared spectroscopy experiments have been performed, and the data are correlated with the temperature-responsive gelation of poly(vinyl alcohol), one candidate material currently used for the shape stabilization of inorganic PCMs. Finally, the thermal properties of inorganic salt hydrates and ionic liquids are compared and strategies for the shape stabilization of inorganic salt hydrates using polymers, through the formation of physical gels, are discussed.

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

Tip-Enhanced Raman Chemical and Chemical Reaction Imaging in H 2 O with Sub-3-nm Spatial Resolution

Reproducible chemical and chemical reaction nano-imaging at solid-liquid interfaces remains challenging, particularly when resolutions on the order of a few nm are sought after. In this work, we demonstrate the latter through liquid tip-enhanced Raman (TER) measurements that target gold nanoplates functionalized with 4-mercaptobenzonitrile (MBN). In addition to chemical imaging and local optical field nano-visualization with high spatial resolution, we observe the signatures of 4-mercaptobenzoic acid, which forms as a result of plasmon-induced hydrolysis of MBN. Evidently, the solvent leads to distinct plasmon-induced/enhanced chemical reaction pathways that have not been documented. Here this work shows that such reactions that take place at solid-liquid interfaces can be tracked with a record sub-3 nm spatial resolution via TER spectral nano-imaging in liquids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A “Sweet” Biorefinery: Sugar-derived ionic liquids for the pretreatment of lignocellulosic biomass

Sugar-based ionic liquids (ILs) derived from biomass-based cations (choline, betaine) and sugar-derived anions were developed as sustainable pretreatment solvents to advance the concept of self-reliant biorefinery. Cholinium gluconate ([Ch][GlcA]) enabled streamlined one-pot sorghum pretreatment without the need for pH adjustment or washing, while betainium gluconate ([Bet][GlcA]) achieved higher sugar yields, improving overall process efficiency and economics. Both ILs produced hydrolysates fully compatible with microbial fermentation, demonstrating their potential for efficient, simplified biomass conversion. This work positions sugar-based ILs as powerful platforms that unite sustainable chemistry with integrated bioprocessing, marking a pivotal step toward realizing the self-reliant biorefinery.

Biomass-based ions↗
DOE OSTI2021

The pervasive impact of critical fluctuations in liquid–liquid extraction organic phases

Liquid-liquid extraction is an essential chemical separation technique where polar solutes are extracted from an aqueous phase into a nonpolar organic solvent by amphiphilic extractant molecules. A fundamental limitation to the efficiency of this important technology is third phase formation, wherein the organic phase splits upon sufficient loading of polar solutes. The nanoscale drivers of phase splitting are challenging to understand in the complex hierarchically structured organic phases. In this study, we demonstrate that the organic phase structure and phase behavior are fundamentally connected in a way than can be understood with critical phenomena theory. For a series of binary mixtures of trialkyl phosphate extractants with linear alkane diluents, we combine small angle x-ray scattering and molecular dynamics simulations to demonstrate how the organic phase mesostructure over a wide range of compositions is dominated by critical concentration fluctuations associated with the critical point of the third phase formation phase transition. These findings reconcile many longstanding inconsistencies in the literature where small angle scattering features, also consistent with such critical fluctuations, were interpreted as reverse micellar-like particles. Altogether, this study shows how the organic phase mesostructure and phase behavior are intrinsically linked, deepening our understanding of both and providing a new framework for using molecular structure and thermodynamic variables to control mesostructure and phase behavior in liquid-liquid extraction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Beyond Local Solvation Structure: Nanometric Aggregates in Battery Electrolytes and their Effect on Electrolyte Properties

Electrolytes are an essential component of all electrochemical storage and conversion devices, such as batteries. In the history of battery development, the complex nature of electrolytes has often been a bottleneck. Fundamental knowledge of electrolyte systems encompasses elucidation of structure-property relationships of the solution species. Recently, nanometric aggregates have been observed in several classes of electrolytes, including super-concentrated, redox-flow, multivalent, polymer, and ionic liquid-based electrolytes. Compared with the well-studied local solvation structures such as contact ion pairs and solvent-separated ions, these aggregates impose unique effects on the ion distribution and transport both within bulk electrolytes and at electrode/electrolyte interfaces. This Perspective highlights the discovery of the aggregates in various battery electrolytes and their impact on electrolyte properties. We also present an outlook for future studies of this emerging field of nanometric aggregates and the need for the development of new experimental and computational tools to study their properties.

Yu, Zhou↗
DOE OSTI2022

Complete Initial Evaluation of Novel Complexants for Tc Holdback for Simplified Single Cycle Separations.

Management of technetium at the back end of nuclear fuel cycle is complicated by its unique physico-chemical character, but must be addressed to due to the environmental, storage and reprocessing challenges of this fission product. In a single-cycle scenario, the recovery and purification of uranium is particularly challenging due to the tendency of a pertechnetate anion to follow uranyl cation. This report summarizes initial studies directed towards finding the solution for technetium management. Two options for controlling technetium’s chemistry in solvent extraction scenarios were studied. Molecular recognition of pertechnetate by aqueous complexants based on guanidinium moieties was compared to redox manipulation of technetium using dihydrazide reagents. Solvent extraction, potentiometric and nuclear magnetic resonance spectroscopy studies were performed. The influence of guanidinium reagents on the liquid-liquid partitioning of technetium is less pronounced, relative to dihydrazides. Strong impact exerted by dihydrazides originates from the technetium-catalyzed decomposition of such compounds which reduces technetium to a tetravalent, non-extractable state. Although this route of technetium management is very effective the destruction of dihydrazides is undesirable. Guanidinium complexants show a more tempered influence on technetium. The effect on the liquid-liquid partitioning of pertechnetate is evident and likely guided by anion recognition due to ion-pair and hydrogen bond formation. Guanidiniums are stable in presence of technetium as evidenced by nuclear magnetic resonance studies. The steady state chemistry of guanidiniums identify this class of aqueous complexants as solid candidates for structure-function pertechnetate recognition studies.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Catalytic Upgrading of Carbohydrates in Waste Streams to Hydrocarbons: Paper Sludge to Fuel Project (PStF)

This research, funded by the Department of Energy Bioenergy Technologies Office (DOE BETO), aims to understand the barriers and assess opportunities for transforming carbohydrates in paper sludge, a solid lignocellulosic residue from the pulp and paper industry. The goal is to turn the paper sludge into a liquid hydrocarbon product that can be blended into jet fuel, both economically and sustainably. Research groups at North Carolina State University, National Renewable Energy Laboratory, and Yale University collaborated synergistically, leveraging their expertise in pulp and paper operations, biomass deconstruction, and catalytic upgrading to propose a pathway that efficiently captures the energy in paper sludge. Findings from this study could potentially contribute to advancing biomass conversion technologies, aligning with the efforts of the U.S. DOE BETO. This report documents the experimental and simulation results of a biochemical and catalytic pathway designed to transform paper sludge into a liquid hydrocarbon product. The process involves a sequence of seven steps, including ash removal, carbohydrate enzymatic hydrolysis, sugar dehydration, solvent recovery, aldol-condensation between furans and ketone, hydrogenation, and hydrodeoxygenation to obtain a hydrocarbon blend in the ~C10 range. The experimental efforts from the initiation of the project were guided by techno-economic analysis (TEA) and sensitivity analysis results including around seventy-eight operational parameters. This methodology facilitated the efficient use of resources over time. This study relies on detailed process simulations and TEA to determine the minimum fuel selling price (MFSP) for the hydrocarbon fuel product. Preliminary TEA results led to the evaluation of eight case studies considering alternative dehydration co-solvents, operational settings, and biorefinery layouts. Finally, the life cycle assessment of twenty-eight scenarios, comparing various dehydration co-solvents, fuel sources, chemical feedstock sources, side product utilization, and other process settings, was conducted. Landfilling scenarios with and without landfill gas recovery were also estimated, analyzed, and compared.

09 BIOMASS FUELS↗
DOE OSTI2021

Mass action model of solution activity via speciation by solvation and ion pairing equilibria

Abstract Solutes and their concentrations influence many natural and anthropogenic solution processes. Electrolyte and solution models are used to quantify and predict such behavior. Here we present a mechanistic solution model based on mass action equilibria. Solvation and ion pairing are used to model speciated solute and solvent concentrations such that they correlate to a solution’s vapor pressure (solvent activity) according to Raoult’s law from dilute conditions to saturation. This model introduces a hydration equilibrium constant ( K ha ) that is used with either an ion dissociation constant ( K id ) or a hydration modifier ( m ) with an experimentally determined ion dissociation constant, as adjustable parameters to fit vapor–liquid equilibrium data. The modeled solvation equilibria are accompanied by molecular dynamics (MD) studies that support a decline in the observed degree of solvation with increased concentration. MD calculations indicate this finding is a combination of a solvent that solvates multiple solutes, and changes in a solute’s solvation sphere, with the dominant factor changing with concentration. This speciation-based solution model is lateral to established electrostatics-based electrolyte theories. With its basis in mass action, the model can directly relate experimental data to the modeled solute and solvent speciated concentrations and structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗