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DOE OSTI2022

Assessment of Molten Eutectic LiF-NaF-KF Density through Experimental Determination and Semiempirical Modeling

Molten salts have favorable material properties for use in high-temperature energy systems, including thermal energy storage systems, concentrating solar power plants, nuclear reactors, and various industrial manufacturing processes. Knowledge of chemical and thermophysical property data is essential for the design and optimization of these systems, yet data are often limited or uncertain for many candidate salts due to the difficulty of thermophysical property measurements at relevant temperatures (e.g., 500–900 °C). Here, the density of molten LiF-NaF-KF eutectic is reassessed through review of previous experimental data, new density measurements from 470 to 800 °C, and semiempirical modeling. Additionally, the density was measured using the displacement technique. Compositional and temperature-dependent density estimates were calculated with a multidimensional Redlich–Kister model. The results of the new experimental measurements agree within 2% of the modeled density of molten eutectic LiF-NaF-KF. The Redlich–Kister model’s prediction shows a near-ideal density behavior for the LiF-NaF-KF system and is promising for the estimation of off-eutectic LiF-NaK-KF densities. Finally, through review of the existing literature and comparison to new measurements, recommendations are made for the density of LiF-NaF-KF.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Untapped Potential of Fluoride Ions in Maximizing the Electrochemical Stability of Deep Eutectic Solvents

Advancing the batteries is pivotal to propelling our society toward a sustainable, electrified future. The stability of electrolytes forms the backbone of energy storage systems. This is particularly the case for redox flow batteries (RFBs). Their deployability depends on their longevity and dependability. The presence of unstable electrolytes can trigger undesirable reactions, degrade performance, and lead to battery failure. Aqueous electrolytes, with limited electrochemical stability window (ESW), are prone to hydrogen and oxygen evolution. Conversely, non-aqueous electrolytes offer enhanced stability. In this study, we unveil the ESW of a non-aqueous eutectic solvent, comprising choline fluoride and ethylene glycol—a composition that has eluded experimental investigation until now. Our findings show that the stability window, reduction and oxidation potential limits of deep eutectic solvents, are sensitive to variations in the halide component of the ammonium salt. Furthermore, this work not only highlights the benefits of novel deep eutectic solvents but also sets the stage for their strategic use in future battery electrolytes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Eutectic Processing of Semiconductor Colloidal Nanocrystals for Energy Applications

Colloidal semiconductor nanocrystals (NCs) offer a costeffective platform for light-energy conversion in X-ray scintillators, photovoltaics, lasers, and display technologies. Yet, device-relevant NCs often require complex heterostructured compositions, where lattice imperfections compromise the efficiency and stability of photoconversion processes. Here, we show that a simple synthetic detour through a eutectic state of II−VI semiconductor NCs (e.g., CdSe, ZnSe) with halide salts (e.g., CdCl 2 , ZnCl 2 ) overcomes this limitation by melting and reconstructing NC lattices into defect-free alloyed and core/shell architectures. Applied to ternary CdSeTe NCs, this process produces downconverters with record brightness and minimal line widths, delivering a 3-fold increase in film-side external quantum efficiency of commercial CdTe photovoltaic modules (First Solar Inc.). Meanwhile, eutectic processing of CdSe-based core/shell emitters yields an 8-fold enhancement in their photoluminescence stability under backlight operation, addressing the reliability bottleneck for display technologies. Together, these findings establish eutectic NC processing as a scalable route to efficient, durable photoconversion materials for energy applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Developing of nano sized fibrous eutectic silicon in hypereutectic Al–Si alloy by laser remelting

Laser surface melting followed by rapid solidification is an effective means to produce very fine microstructures with desirable surface properties because of the high rates of cooling associated with it. In the present study, the effect of rapid cooling on the silicon particle size, distribution, and morphology of hypereutectic Al–17wt.%Si and Al–20wt.%Si alloys have been investigated. A continuous-wave CO2 laser of wavelength 10.6 μm and a Trumpf Yb-YAG disk laser of wavelength 1.030 μm were used with a beam diameter of 1 mm and scanning speeds ranging from 5 to 100 mm/s. Rapid solidification increased the solubility of silicon in aluminum to approximately 5wt% and induced non-equilibrium hypoeutectic microstructures comprising large volume fractions of primary α-Al dendrites and ultrafine Al–Si eutectic of lamellar morphology. Both α-Al dendrites and the silicon particle sizes were significantly reduced from micron to nanoscale level. The morphology of silicon particles is modified from massive polygonal and plate-like to a mixture of fine fakes with round corners, feathery and fibrous, or a coral-like and thread-like structure. The eutectic silicon size and the interlamellar spacing were reduced to 30 and 10 nm, respectively. Furthermore, most of the silicon crystals in the eutectic region and the aluminum dendrites contained a significant number of twins which were considered as an essential contributor to the mechanism of growth and branching. Microhardness values increased two to threefold due to the refinement of the microstructural constituent.

42 ENGINEERING↗

DOE OSTI2025

Harnessing Redox-Active Molecules in Alkylammonium Halide-Based Eutectic Solvents for Redox Flow Batteries

Redox flow batteries (RFBs) are promising for large-scale energy storage, however, advancements in performance and cost-effectiveness are critical factors for adoption. Here we report on alkylammonium halide based eutectic solvents (ESs) and found that a ESs comprising of diethylammonium chloride or bromide, in ethylene glycol demonstrated exceptional stability and a wide electrochemical stability window, making it a promising candidate for RFB applications. The electrochemical stability and redox behavior of the alkylammonium halide-based ESs are significantly influenced by hydrogen-bonding interactions, modulated by the alkyl chain length of the cation and the nature of the anion. A redox-active eutectic electrolyte containing 0.45 M methyl viologen dichloride (MV 2+ ) paired with acetylferrocene exhibited reversible redox behavior with a maximum open-circuit voltage of ∼1.34 V. The first redox couple, representing the viologen dication to radical cation transition, exhibited remarkable stability with consistent performance, achieving an energy efficiency near 70% at charge-discharge current densities of 10 mA cm −2 over 160 cycles with about 3% loss of the initial capacity. This study highlights the potential of alkylammonium halide DES systems for implementing eutectic-based RFB technologies in the future.

25 ENERGY STORAGE↗

DOE OSTI2025

Leveraging Artificial Intelligence to Predict Novel Eutectic Alloys

The goal of this project was to train an artificial neural network (ANN) to predict the fractional composition and melting point of eutectic alloys using fundamental atomic properties as inputs. The fundamental properties considered include atomic number, atomic weight, atomic radius, valence electron concentration, electronegativity, and electron affinity. The project involved several phases, starting with data preparation, where phase diagram data was harvested from the ASM International database. Approximately 1300 binary eutectics were collected and cleaned to ensure relevance and accuracy. A regression model was selected for training, utilizing a rectified linear unit as the activation function. Various model configurations were evaluated for predictive accuracy, with validation techniques employed to ensure robustness. The model demonstrated predictive capabilities above random guessing and was able to achieve up to 11% accuracy under certain conditions. An ablative test identified atomic radius and valence electron concentration as critical inputs for model performance. Incorporating the melting point of atomic constituents improved accuracy significantly, although ultimately the model’s predictive capability still fell short of the 80% target. This report details the methodology, results, and implications of the research, contributing to the understanding of employing artificial intelligence to predict the phase transition behavior of eutectic alloys.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Characterizing the Solvation Characteristics of Deep Eutectic Solvents Composed of Active Pharmaceutical Ingredients as a Hydrogen Bond Donor and/or Acceptor

The formation of eutectic mixtures from active pharmaceutical ingredients (APIs) has emerged as an effective technique to develop liquid pharmaceutical formulations. API-based deep eutectic solvents (DESs) enhance the water solubility of APIs and avoid their recrystallization. The physico-chemical properties of API-DESs can be easily modulated by judicious selection of a hydrogen bond acceptor (HBA) or hydrogen bond donor (HBD) excipient that is mixed with the API. Solvation properties of API-DESs can help in understanding the role of ionic and non-ionic excipients towards the overall solvation interactions of these DESs. In this study, the solvation characteristics of three subclasses of API-DESs containing API-HBAs, API-HBDs, or API-HBAs and API-HBDs are investigated. Inverse gas chromatography is employed to study solute-solvent interactions of a variety of probe molecules for twenty different API-DESs. Among the API-DESs comprised of API-HBAs and carboxylic acid or diol-based HBDs, DESs containing diol-based HBDs exhibited stronger dipolar, hydrogen bond basicity, and hydrogen bond acidity interactions compared to carboxylic acid-based HBDs. No significant differences were observed in the solvation properties of DESs comprised of API HBAs and API HBDs. API-DESs comprised of the choline chloride HBA and API-HBDs exhibited stronger hydrogen bond acidity and dipolarity and weaker dispersive-type interactions among the DESs evaluated in this study. An in-depth evaluation of solvation properties for these DESs is important to completely exploit their potential in separation science as well as the fields of biomaterial science, pharmaceutical chemistry, and biotechnology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Breakthrough Conductivity Enhancement in Deep Eutectic Solvents via Grotthuss–Type Proton Transport

There is an increasing demand for the development of ion-conducting electrolytes for energy storage systems. Much attention is directed toward deep eutectic solvents as potential candidates. In the search for highly conductive systems, the possibility of designing deep eutectic solvents with Grotthuss-type proton transport is widely overlooked. Herein, ethaline, a mixture of choline chloride and ethylene glycol is used in a 1:2 molar ratio, to induce a significant conductivity increase with the addition of water and sulfuric acid (H 2 SO 4 ). The achieved breakthrough conductivity is analyzed experimentally and simulated with ab initio molecular dynamics (AIMD). At sufficient water content, an H-bonding network is formed that leads to a significant breakthrough conductivity based on H 2 SO 4 -derived proton transfer following the long-established Grotthuss proton transport mechanism. This result is substantiated by the positive deviation from the ideal KCl line in the Walden plot. Specifically, the data series positioned above the reference line indicates a Grotthuss mechanism in action. The AIMD simulations demonstrate proton transfer between water and ethylene glycol, supported by simulation frames captured at various times.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Measuring Solvation Interactions of Deep Eutectic Solvents Formed by Metal Chlorides and an Imidazolium Salt by Inverse Gas Chromatography

Deep eutectic solvents (DESs) represent a class of solvents that offer a number of advantages including minimal toxicity, affordability, low vapor pressure, and simple, environmentally friendly preparation methods. They have found utility in areas, such as gas absorption, metal plating, and extractions. However, the relationship between their solvation properties and chemical composition remains poorly understood. In this study, a broad range of Type I DESs composed of metal chlorides and an imidazolium salt were prepared, employed as gas chromatographic stationary phases, and characterized using the Abraham solvation parameter model by inverse gas chromatography. The Abraham solvation parameter model allows for the study of DES solvation properties and the effects of varying structural components on system constants using a linear-free energy relationship. The DESs were investigated by systematically varying their composition, including the type of metal chloride and the molar ratio between the metal chloride and the imidazolium salt. The results show that hydrogen bond acidity, hydrogen bond basicity, and dipolarity/polarizability interactions are strongly influenced by the type of metal chloride within the DES and the ratio of metal chloride to imidazolium salt in the eutectic mixture. Furthermore, a column pretreatment procedure is presented that enables the effective coating of highly polar DESs onto open tubular capillary gas chromatography columns.

deep eutectic solvent↗

DOE OSTI2019

Utilization of deep eutectic solvent as a degumming protocol for Apocynum venetum bast

Deep eutectic solvent (DES) pretreatment coupled with alkaline degumming on Apocynum venetum bast was studied for developing an eco-friendly and effective degumming method. Here, a 1:2 mixture of choline chloride and urea was used in a microwave-assisted DES pretreatment optimized to 60 min and 110 °C. The impact of the deep eutectic solvent pretreatment on the properties of produced semi-degummed and refined dry fibers were assessed by examining the fiber chemical composition, surface microstructure, cellulose crystallinity, degree of polymerization, and fiber thermal properties. The combined DES and alkaline degumming treatment effectively removed the gummy matter including hemicellulose and lignin from the A. venetum bast, providing a smooth and clean fiber surface. This combined DES and alkaline degumming treatment also shows the ability to extract amorphous cellulose, leading to an increase of fiber crystallinity and a decrease of the average cellulose molecular weight. The thermal stability of the fibers was improved significantly after the degumming treatment. The refined dry fibers produced by this combined DES-alkaline treatment exhibited comparable chemical and physical properties (e.g. residual gum content, fiber length, fiber fineness, breaking tenacity) compared with traditionally alkali degumming method. These results revealed that DES is a practical and feasible pretreatment protocol for A. venetum bast degumming.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2018

Effects of Tungsten Addition on the Microstructure and Mechanical Properties of Near-Eutectic AlCoCrFeNi{sub 2} High-Entropy Alloy

The effects of tungsten addition on the microstructure and mechanical properties of near-eutectic AlCoCrFeNi{sub 2} high-entropy alloy were investigated in this paper. The AlCoCrFeNi{sub 2}W{sub x} alloys comprised the primary BCC phase plus eutectic FCC/BCC phases. It was found that W element can both promote the formation of the primary BCC phase and act as a solid solution strengthening element. The hardness of the AlCoCrFeNi{sub 2}W{sub x} alloys increased from HV 293 to HV 356.2 with the increase in W content. The addition of W element improved the strength of alloys but reduced ductility. Thereinto, the AlCoCrFeNi{sub 2}W{sub 0.2} alloy showed the most excellent compressive properties with the fracture strength of 2785.9 MPa and the plastic strain of 0.42, respectively, which implied the potential industrial application values.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Experimental investigation of flow distribution in enhanced geothermal systems with deep eutectic solvent

Geothermal energy has been recognized as a valuable alternative to fossil fuels and nuclear power, as it is renewable and reliable. Enhanced Geothermal Systems (EGSs) have the potential to expand geothermal energy production by enabling access to previously untapped geothermal resources. Geothermal short-circuiting poses a significant challenge to EGS development, leading to reduced heat extraction. Deep Eutectic Solvent (DES) exhibits favorable thermal and rheological properties, making it a candidate for geothermal applications. Here, this paper examines Choline Chloride-Based Deep Eutectic Solvent (DES) as a working fluid in geothermal applications and its potential to mitigate geothermal short-circuiting. Hydraulic experiments using a dual fracture flow loop were conducted at high temperatures. The results showed that DES exhibited higher differential pressure behavior compared to water. Flow distribution results revealed that DES enhances flow allocation within the small fracture, particularly when a temperature difference exists between fractures. Specifically, DES increased flow distribution by an average of 11% when the temperature difference was 85°C, and by 13% when the difference was 45°C, relative to water. These findings suggest that DES responds to thermal fracture differences, making it a potential remedy to address geothermal short-circuiting.

15 GEOTHERMAL ENERGY↗

DOE OSTI2025

Hierarchical microstructural parameters governing electrical and thermal conductivity in Al-based eutectic systems

Enhancing conductivity properties of aluminum alloys can drive superior performance and efficiency across diverse engineering applications, yet currently commercially available Al casting alloys are severely limited in electrical and thermal conductivity. There is a general understanding that the presence of any defects and alloying elements within Al will inevitably lower conductivity properties. However, there is a lack of comparative studies evaluating the intricate interplay between the microstructural parameters and conductivity properties across cast Al-based eutectic systems. Therefore, this study bridges this gap by conducting a comparative study across hypoeutectic alloy compositions consisting of 50 % primary Al and 50 % eutectic region to elucidate the key parameters that dictate conductivity properties. This research contributes to advancing the understanding of alloy design opportunities for high conductivity, high strength castable Al alloys.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Modification of eutectic Mg2Si in AlMg5Si2Mn alloy by pre-homogenization deformation treatment with different reduction conditions

Highlights: • PHD treatment was proposed to modify Mg{sub 2}Si morphology of extruded AlMg5Si2Mn alloy. • PHD treatment accelerated spheroidization of eutectic Mg{sub 2}Si in AlMg5Si2Mn alloy. • Tensile properties of AlMg5Si2Mn extrudates were improved by introduction of PHD. - Abstract: The effect of a novel pre-homogenization deformation (PHD) treatment on the microstructure and mechanical properties of extruded AlMg5Si2Mn alloy was investigated. By introducing the cold compression prior to homogenization treatment, the brittle and interconnected eutectic Mg{sub 2}Si phase in the as-cast AlMg5Si2Mn alloy transformed into fine and spherical particles uniformly dispersed in the aluminum matrix. As the amount of PHD increased, up to 10%, the size of the Mg{sub 2}Si particles decreased and their sphericity increased in the extruded samples, resulting in a gradual increase in both strength and elongation after heat treatment. The mechanical properties of the PHD-treated AlMg5Si2Mn extrudates were compared with those of materials prepared using various casting and deformation processes, and the potential application to wrought products was discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2018

A new strategy to design eutectic high-entropy alloys using simple mixture method

Eutectic high entropy alloys (EHEAs) hold promising industrial application potential, but how to design EHEA compositions remains challenging. In the present work, a simple and effective strategy by combining mixing enthalpy and constituent binary eutectic compositions was proposed to design EHEA compositions. This strategy was then applied to a series of (CoCrFeNi)M x (M = Nb, Ta, Zr, Hf) HEAs, leading to the discovery of new EHEAs, namely, CoCrFeNiNb 0.45 , CoCrFeNiTa 0.4 , CoCrFeNiZr 0.55 and CoCrFeNiHf 0.4 . The microstructure of these new EHEAs comprised of FCC and Laves phases in the as-cast state. In conclusion, the experimental result shows that this new alloy design strategy can be used to locate new EHEAs effectively.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Preparation of ternary hydrophobic magnetic deep eutectic solvents and an investigation into their physicochemical properties

Hydrophobic magnetic deep eutectic solvents (HMDESs) are considered a subclass of DESs comprised of a hydrogen bond acceptor (HBA), hydrogen bond donor (HBD), and a metal halide salt. These DESs can be easily manipulated by an external magnet and employed in numerous applications including liquid–liquid extractions and catalysis. In this work, a total of forty-six (46) HMDESs were prepared and their physicochemical properties studied. Six structurally unique ionic and non-ionic HBAs were combined with lanthanide and transition metal halide salts and twelve different HBDs to prepare room temperature eutectic solvents. The viscosities of HMDESs ranged from 46 centipoise (cP) to 124,600 cP at 23 °C. Their magnetic susceptibilities, studied by superconducting quantum interference device (SQUID) magnetometry and a magnetic susceptibility balance, varied from 3.03 Bohr magnetons (μB) to 9.32 μB when the type of metal halide salt and its molar ratio were varied. Thermal stabilities ranged from 151.1 °C to 308.5 °C at 5% mass loss. Further, all HMDESs comprised of ionic HBA were observed to be insoluble in hexane. This study demonstrates that the physicochemical properties of HMDESs can easily be tailored by varying the DES constituents as well as their molar ratio. The structural tunability of these solvents make them highly attractive candidates for a plethora of applications ranging from extractions to electrochromic applications, where HMDESs can be easily manipulated by an external magnetic field.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Probing the potential of type V Deep eutectic solvents as sustainable electrolytes

The increasing interest within the scientific community in environmentally friendly solvents has led to a focus on Deep Eutectic Solvents (DES), which have natural components. DES are viewed as alternatives to traditional organic solvents and have the potential to be used as electrolytes. For the first time, transport properties of four Type V Deep Eutectic Salt Solutions (DESS) were accessed to investigate the potential of this technology, selecting precursors ranked as excellent in Eco-Scale metrics. The DESS were composed of terpene and trioctylphosphine oxide (TOPO), and varying concentrations of lithium bis(trifluoromethane)sulfonimide (LiTFSI), and their properties were assessed through self-diffusion, viscosity, density, and conductivity measurements. While Type V DESS are capable of dissolving significant amounts of LiTFSI (up to 30 % molar), their ionic conductivity is low, with values ranging from 3.6·10 –3 to 9.3·10 –2 mS·cm –1 at 25 °C, thus limiting their suitability as electrolytes, for instance, for lithium-ions batteries applications. Similar diffusion coefficients for Li + and TFSI – ions suggest the formation of long-lived ion pairs moving as a neutral species. As a result, future research aims to introduce additives to disrupt contact ion pairs and enhance transport properties, leveraging the sustainable appeal of DES and their use in advanced energy storage technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Modeling Europium (II/III) ion solvation in the LiCl-KCl eutectic mixture with polarizable force fields

Here, the solvation processes of Europium (II/III) ions within the molten salt eutectic mixture, 3LiCl-2KCl, are investigated over temperatures ranging from 673 K to 1173 K. New polarizable ion force fields are proposed to model Europium ions in a molten salt eutectic mixture with a goal of accurately capturing the underlying physics in the solutions. In contrast to rigid-ion models, the polarizable Drude model with an adjusted WBK (Wang-Buckingham) force field significantly improves predictions for diffusion coefficients, the average diffusion activation energy, and changes in excess ion chemical potential and partial molar entropy, producing good agreement with experimental measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗