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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Screening green solvents for multilayer plastic film recycling processes

Multilayer (ML) plastic films are essential packaging materials that help protect products from diverse external factors; however, only 5% of all ML films are recycled in the United States. Solvent-based technologies are a promising alternative for recycling ML films because they enable recovery of constituent polymer resins. For example, the Solvent Targeted Recovery and Precipitation (STRAPTM) process sequentially dissolves and separates polymer components using a series of targeted solvent washes. A crucial design aspect of this process is the impact of selected solvents on human health and on the environment. Here, this work introduces a computational framework that integrates molecular modeling, process modeling, techno-economic analysis (TEA), and life-cycle analysis (LCA) to quickly screen green solvents for solvent-based ML recycling processes. Initial screening for solvents based on selectivity is performed by estimating temperature-dependent solubilities using molecular-scale models. Subsequent screening uses basic estimates of energy use and octanol-water partition coefficients (logP) as key measures of health, safety, and environmental hazards. Detailed process modeling, TEA, and LCA are used on a reduced set of promising solvents identified in early screening steps to more accurately determine how solvent selection and associated operating conditions impact overall economics and environmental impacts. The framework is used for the identification of green solvents (from a database of 1,000 solvents) that separate an industrial ML film composed of polyethylene (PE), ethylene vinyl alcohol (EVOH), and polyethylene terephthalate (PET). Our analysis shows the effectiveness of the framework and reveals fundamental trade-offs between solvent greenness, solubility, and economics. Our work emphasizes the importance of taking a holistic systems view during solvent design and aims to inform the development of new processes for ML film recycling and the identification of new ML films that are easier to recycle.

economics↗
DOE OSTI2024

Identifying Green Solvent Mixtures for Bioproduct Separation Using Bayesian Experimental Design

Liquid–liquid extraction (LLE) is a widely used technique for the separation and purification of liquid-phase products with applications in various industries, including pharmaceuticals, petrochemicals, and renewable chemistry. A critical step in the design of an LLE process is the selection of appropriate solvents. This study presents a new methodology for identifying solvent mixtures for bioproduct separation using Bayesian experimental design (BED). Motivated by the need for environmentally friendly and effective separation methods, we address the challenge of selecting solvent systems that balance separation efficiency, selectivity, and environmental impact while also tackling the difficulty of separating multiple bioproducts using complex solvent systems. Our approach specifically seeks to predict product partition coefficients (log10 Kp values) as thermodynamic parameters underlying solvent selection. The iterative approach integrates Bayesian optimization with experimental measurements to guide solvent selection and leverages COSMO-RS simulations to enhance high-throughput experimentation. Using the design of solvent systems for the separation of lignin-derived aromatic products via centrifugal partition chromatography (CPC) as a case study, we show that within seven iterations/cycles of the methodology, we can identify new mixtures of green solvents that align with CPC design principles. Furthermore, these results demonstrate the efficacy of the BED framework in optimizing green solvent systems for complex separations, highlighting the potential of this method to advance the field of green chemistry and contribute to the development of sustainable industrial processes.

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

Energy-efficient carbon capture from industrial point sources via commercially available green solvent and hollow fiber membrane contactors

Solvent-based absorption systems have emerged in the carbon capture space due to their high absorption capacities, reusability, and favorable energy requirements. Using diethyl sebacate as a solvent for pre- and post-combustion carbon capture has advantages over other solvents, including high hydrophobicity, low viscosity, low vapor pressure, high CO 2 solubility, high CO 2 selectivity, and being commercially available in large quantities. Despite these advantageous properties, the use of diethyl sebacate as a solvent for post-combustion carbon capture has not been studied in detail. To examine the capability of diethyl sebacate, a scalable, energy-efficient, hollow fiber membrane (microporous polypropylene and polyvinylidene fluoride) contactor (HFMC)-based process with low-cost and high surface area is investigated. A purity of 95.3 % CO 2 with 46 % recovery in one absorption stage was achieved, with a permeate flux over one magnitude greater than using a deep eutectic solvent in the same system. Technoeconomic analysis determined a ∼ 0.8 GJ per ton of CO 2 at a processing cost of ∼$93 per ton of CO 2 . Results from this work underscore the potential for utilizing green solvents in HFMC-based separation processes for effective carbon capture and provide a pathway towards practical deployment.

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

Green solvent-processable poly(3-hexylthiophene) derivative maintains high hole mobility in diodes

The development of environmentally sustainable fabrication methods for organic solar cells (OSCs) is critical to enable their large-scale adoption. Conventional solution-processed OSCs often rely on halogenated, toxic solvents that pose health and environmental risks, limiting their scalability. This is because π-conjugated polymers tend to have a low solubility in non-halogenated solvents. A common strategy to enhance solubility in alternative solvents is through the incorporation of polar solubilizing groups, often on every repeat unit of at least one monomer. However, too many polar side chains tend to disrupt favorable morphology and decrease charge transport properties. In this study, we demonstrate that a minimal degree of side chain functionalization can improve green solvent processability while preserving electrical performance. We tested this hypothesis using our previously reported random copolymer derivative of poly(3-hexylthiophene) (P3HT) where ∼10 mol% of the side chains are 6-pentanoatehexyl side chains. We find that this low-level functionalization significantly broadens the solvents that can be used to process P3HT to less toxic solvents such as o-xylene and anisole. Furthermore, the copolymer processed from greener solvents showed high hole mobilities (∼10⁻ 3 cm 2 /Vs by the Space-Charge Limiting Current method in diodes), comparable to P3HT films cast from toxic chloroform. These findings suggest that minimal side-chain modification is a viable strategy for expanding green solvent compatibility while preserving electrical performance, paving the way toward more sustainable organic semiconductor designs.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Review on Perovskite Solar Cells: From Single‐Junction Devices to Tandem Deployment in Space

Perovskite solar cells (PSCs) have emerged as a transformative photovoltaic technology, offering high power conversion efficiency (PCE) and the potential for cost-effective manufacturing. However, stability and large-scale manufacturing remain critical challenges that must be addressed for widespread adoption. This review provides a roadmap from single-junction perovskite solar cells to tandem deployment in space. First, material-level innovations are discussed, including mixed-cation and low-dimensional perovskites, transport materials, and additives that improve thermal and structural stability while enhancing efficiency. Then, we examine both established industrial standards and emerging scientific protocols aimed at stabilizing PSCs under operational conditions, including tandem cell integration strategies and encapsulation techniques to mitigate performance degradation. Manufacturing scalability is a focal point, where deposition methods and green solvents are explored to improve large-area film uniformity and reduce environmental impact. Additionally, the increasing viability of PSCs in extraterrestrial environments is assessed, with emphasis on their performance in space applications, radiation resistance, and flexible lamination methods for deployment in extreme conditions. Progress across materials innovation, device architectures, stability testing protocols, and both terrestrial and extraterrestrial applications collectively drives perovskite photovoltaics toward higher efficiency, stability, and cost-effectiveness.

flexible PSCs↗
DOE OSTI2025

Effect of Viscosity of a Deep Eutectic Solvent on CO 2 Capture Performance in an Energy-Efficient Membrane Contactor-Based Process

Greenhouse gas contributions to climate change have driven intense interest in the separation of CO 2 from wet flue gas streams. Deep eutectic solvents (DESs) are an emerging class of highly selective CO 2 absorbents. A prototypical DES, reline, is a mixture of choline chloride and urea. Reline is a thermally stable, nontoxic, and biodegradable solvent with negligible volatility and is inexpensive. We demonstrate a scalable and energy-efficient hollow fiber membrane contactor (HFMC)-based process using a green solvent for CO 2 capture. This process uses reline in HFMC to provide close interfacial interactions and contact between DES and CO 2 . This approach overcomes the disadvantages associated with direct absorption in DES and could potentially be applied to a variety of solvent-based CO 2 capture methods. Commercial, low-cost polymer hollow fiber membranes were evaluated for the capture of CO 2 with reline. From a mixed gas containing N 2 and CO 2 , the DES-based HFMC separated CO 2 with a purity of 97 mol %. The effect of the viscosity of reline on the CO 2 capture performance was investigated by adding water to the reline. The addition of water to reline significantly reduced its viscosity, which led to a permeate flux of 170 mmol/(m 2 ·h) at 35 °C, 4 bar, and 60 wt % water in solvent, which was approximately 8 times higher than that of the pure reline in the membrane contactor system. In situ Fourier transform infrared spectroscopy and nuclear magnetic resonance (NMR) revealed that reline absorbs CO 2 by physical absorption without forming new chemical compounds and that CO 2 separation by reline occurs via the pressure swing mechanism. This research provides fundamental insights about green physical solvent-based separation processes and a pathway toward industrial deployment.

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

Equally high efficiencies of organic solar cells processed from different solvents reveal key factors for morphology control

The power conversion efficiency of organic solar cells (OSCs) is exceeding 20%, an advance in which morphology optimization has played a significant role. It is generally accepted that the processing solvent (or solvent mixture) can help optimize morphology, impacting the OSC efficiency. Here we develop OSCs that show strong tolerance to a range of processing solvents, with all devices delivering high power conversion efficiencies around 19%. By investigating the solution states, the film formation dynamics and the characteristics of the processed films both experimentally and computationally, we identify the key factors that control morphology, that is, the interactions between the side chains of the acceptor materials and the solvent as well as the interactions between the donor and acceptor materials. Our work provides new understanding on the long-standing question of morphology control and effective guides to design OSC materials towards practical applications, where green solvents are required for large-scale processing.

14 SOLAR ENERGY↗
DOE OSTI2025

Sustainable recovery of Rare Earth Elements (REEs) from coal and coal ash through urban mining: A Nature Based Solution (NBS) for circular economy

The demand for rare earth elements (REEs) has surged in recent years, driven by their crucial role in various industrial applications and their uneven geological distribution. As a result, urban mining from secondary resources, particularly coal and coal ash, has gained traction as a sustainable solution within a circular economy framework. This study highlights the significant presence of REEs in coal and coal ash, revealing that certain samples contain REE concentrations that rival traditional ores. Notably, coal ash has the potential to yield approximately 312,000 tons of REEs annually, far exceeding global demand. The research delves into advanced techniques for analyzing REEs, including elemental, isotopic, and mineralogical studies. Additionally, it explores innovative extraction methods such as the use of green solvents, nature-based solutions, and bioleaching and biosorption. By leveraging coal and its byproducts as secondary resources, this study underscores the opportunity to reduce dependence on conventional mining, enhancing the sustainability of REE recovery. Here, a comprehensive literature review was conducted to highlight technological advancements and emerging opportunities that can address current challenges in this field.

Circular economy↗
DOE OSTI2025

Aqueous-based recycling of perovskite photovoltaics

Abstract Cumulative silicon photovoltaic (PV) waste highlights the importance of considering waste recycling before the commercialization of emerging PV technologies 1,2 . Perovskite PVs are a promising next-generation technology 3 , in which recycling their end-of-life waste can reduce the toxic waste and retain resources 4,5 . Here we report a low-cost, green-solvent-based holistic recycling strategy to restore all valuable components from perovskite PV waste. We develop an efficient aqueous-based perovskite recycling approach that can also rejuvenate degraded perovskites. We further extend the scope of recycling to charge-transport layers, substrates, cover glasses and metal electrodes. After repeated degradation–recycling processes, the recycled devices show similar efficiency and stability compared with the fresh devices. Our holistic recycling strategy reduces by 96.6% resource depletion and by 68.8% human toxicity (cancer effects) impacts associated with perovskite PVs compared with the landfill treatment. With recycling, the levelized cost of electricity also decreases for both utility-scale and residential systems. This study highlights unique opportunities of perovskite PVs for holistic recycling and paves the way for a sustainable perovskite solar economy.

Science & Technology - Other Topics↗
DOE OSTI2025

Influence of counterion substitution on the properties of imidazolium-based ionic liquid clusters

Due to their unique physiochemical properties that may be tailored for specific purposes, ionic liquids (ILs) have been investigated for various applications, including chemical separations, catalysis, energy storage, and space propulsion. The different cations and anions comprising ILs may be selected to optimize a range of desired properties, such as thermal stability, ionic conductivity, and volatility, leading to the designation of certain ILs as designer “green” solvents. The effect of counterions on the properties of ILs is of both fundamental scientific interest and technological importance. Herein, we report a systematic experimental and theoretical investigation of the size, charge, stability toward dissociation, and geometric/electronic structure of 1-ethyl-3-methyl imidazolium (EMIM)-based IL clusters containing two different atomic counterions (i.e., bromide [Br − ] and iodide [I − ]). This work extends our studies of EMIM + cations with atomic chloride (Cl − ) and molecular tetrafluoroborate (BF 4 − ) anions reported previously by Baxter et al. [Chem. Mater. 34, 2612 (2022)] and Zhang et al . [J. Phys. Chem. Lett. 11, 6844 (2020)], respectively. Distributions of anionic IL clusters were generated in the gas phase using electrospray ionization and characterized by high mass resolution mass spectrometry, energy-resolved collision-induced dissociation, and negative ion photoelectron spectroscopy experiments. The experimental results reveal anion-dependent trends in the size distribution, relative abundance, ionic charge state, stability toward dissociation, and electron binding energies of the IL clusters. Complementary global optimization theory provides molecular-level insights into the bonding and electronic structure of a selected subset of clusters, including their low energy structures and electrostatic potential maps, and how these fundamental characteristics are influenced by anion substitution. Collectively, our findings demonstrate how the fundamental properties of ILs, which determine their suitability for many applications, may be tuned by substituting counterions. These observations are critical in the sub-nanometer cluster size regime where phenomena do not scale predictably to the bulk phase, and each atom counts toward determining behavior.

cluster↗
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 OSTI2025

Solvent Screening for Separation Processes Using Machine Learning and High-Throughput Technologies

As the chemical industry shifts toward sustainable practices, there is a growing initiative to replace conventional fossil-derived solvents with environmentally friendly alternatives such as ionic liquids (ILs) and deep eutectic solvents (DESs). Artificial intelligence (AI) plays a key role in the discovery and design of novel solvents and the development of green processes. This review explores the latest advancements in AI-assisted solvent screening with a specific focus on machine learning (ML) models for physicochemical property prediction and separation process design. Additionally, this paper highlights recent progress in the development of automated high-throughput (HT) platforms for solvent screening. Finally, this paper discusses the challenges and prospects of ML-driven HT strategies for green solvent design and optimization. To this end, this review provides key insights to advance solvent screening strategies for future chemical and separation processes.

Artificial intelligence↗
DOE OSTI2026

Investigating Lignin Aggregation and Interactions with Solvents during γ-Valerolactone (GVL) Pretreatment: A Combined Small Angle Neutron Scattering and Molecular Simulations Study

The strong tendency of lignin to aggregate in solution, coupled with limited understanding of how its molecular structure governs this behavior, hinders its effective utilization in biorefineries. Here, in this study, we investigated the solution behavior of lignin extracted from poplar using γ-valerolactone/water (GVL/H2O, 9:1 wt/wt) through combined small-angle neutron scattering (SANS) and molecular dynamics (MD) simulations. Lignin samples obtained at 100 °C (L100) and 120 °C (L120) differed in β–O–4 content, hydroxyl distribution, and S/G ratio, enabling direct assessment of how molecular composition governs solvation and aggregation. SANS showed that L120 formed rigid and elongated cylindrical aggregates at 25 °C that transitioned to more flexible spheroidal structures by 50 °C and remained stable up to 80 °C, whereas L100 adopted globular aggregates that progressively collapsed with increasing temperature. MD simulations reinforced these observations by showing that S-rich (L120-like) oligomers had larger radii of gyration, stronger solvent coordination driven by methoxy groups, and fewer lignin–lignin contacts. In contrast, G-rich (L100-like) oligomers displayed persistent aggregation and lower solubility. Collectively, these results reveal that increased aromatic methoxylation enhances lignin–solvent interactions and suppresses self-association, whereas reduced methoxylation and higher β–O–4 content promote persistent aggregation into colloid-like structures with restricted solvent penetration into the aggregate interior.

biorefinery pretreatment↗
DOE OSTI2025

Solvent-Free Dimerization of Isoprene at Ambient Temperature: A Green Route to Biofuel-Range Hydrocarbons

In order to achieve a net-zero carbon footprint by 2050, the global aviation industry must reduce its dependence on fossil fuels. In this regard, there is a global challenge to produce sufficient sustainable aviation fuel (SAF) from renewable sources. Isoprene is an intermediate molecule that can be derived from multiple biomass-based or biosynthetic routes. Here, in this work, we report a green route for the catalytic conversion of isoprene to hydrocarbons that are suitable for aviation fuel. By using an Amberlyst-15 catalyst without metal loading at ambient temperature (19–23 °C), as well as 40 °C, 50 °C, and 60 °C, isoprene was converted into olefinic precursors for SAF and/or blending with conventional aviation fuels. Specifically, at ambient temperature, the process achieved approximately 70 wt % conversion of isoprene with over 50 mol % carbon selectivity toward the aviation fuel range. The resulting SAF-range hydrocarbons were composed of iso-alkenes, branched olefinic monocyclic compounds, and bicyclic compounds, covering a wide range of aviation fuel components. Our work demonstrates, for the first time, the formation of diverse hydrocarbon families for SAF and/or aviation fuel blending at ambient temperature from isoprene.

09 BIOMASS FUELS↗
DOE OSTI2025

A green degumming approach for lignocellulosic kenaf bast using ethanolamine deep eutectic solvent

Traditional chemical degumming methods for lignocellulosic bast fibers pose substantial challenges, especially when dealing with kenaf bast, which has a high lignin content. Here, these challenges include severe pollution and low efficiency, etc. Therefore, this study developed a novel, green, and efficient degumming approach for lignocellulosic kenaf bast, leveraging choline chloride-ethanolamine (ChCl-ETA) alkaline deep eutectic solvent (DES). The efficacy of the ChCl-ETA DES based degumming method was validated through comprehensive chemical composition analysis, scanning electron microscopy (SEM), Fourier transform infrared (FT-IR) spectroscopy, X-ray diffraction (XRD), thermogravimetric analysis (TG), and two-dimensional (2D) nuclear magnetic resonance (NMR) spectroscopy. Subsequently, the optimal degumming conditions, with a choline chloride to ethanolamine ratio of 1:6 and a degumming temperature of 120 °C, were determined based on the results of the residual gum content. Significantly, the recycled ChCl-ETA DES mixtures could maintain a degumming capacity (revealed by the residual gum content of degummed fibers) comparable to that of the conventional double-boiling method for at least five degumming cycles without purification. Given its low-pollution process and high efficiency, this developed method holds great potential for industrial-scale applications of lignocellulosic bast fibers.

Choline chloride↗
DOE OSTI2025

Tuning the Properties of Lignin‐Derived Deep Eutectic Solvents for Biomass Processing

Lignin-derived deep eutectic solvents (DESs) have been investigated as sustainable green media for biomass processing. However, the properties and processability of DESs have not been fully understood with the chemical structures of their constituents for biomass fractionation. Here, in this article, the properties of the phenolic DESs are discussed with different numbers of functional groups, such as –OCH 3 and –CHO in their hydrogen bond donor (HBD) structures. The formation of DES is significantly related to the hydrogen bond between its constituents, identified by nuclear magnetic resonance (NMR) analysis and density functional theory calculation (DFT). Lower viscosity and net basicity of DES are achieved with fewer –OCH 3 on HBD structures, resulting in enhanced processability and fractionation efficiency. The thermal stability of the DES is also influenced by the –OCH 3 and –CHO of HBD, as indicated by its onset temperature. The recyclability of the phenolic DES is confirmed by the fractionation performance of the recycled DES. Understanding the structural impacts of DES constituents on the properties and performance is crucial for designing solvents in biorefinery applications.

Ryu, Jiae [State University of New York (SUNY), Sy↗
DOE OSTI2025

Machine learning-enabled discovery of ionic liquid–solvent electrolytes exhibiting high ionic conductivity

Ionic liquids (ILs), which are a class of materials with versatile nature and growing popularity, are facing impediments toward widespread usage as electrolytes due to various factors such as low ionic conductivity, high viscosity, high market price etc. One of the ways these limitations can be addressed is by mixing ILs with a molecular solvent. In a combinatorial sense, there exists an immense number of specific IL–solvent combinations. An exhaustive experimental or even simulation-based investigation of the chemical space spanned by such combinations can be extremely time-consuming, expensive, and nearly impossible. An alternative approach is to employ machine learning-based models developed from available databases. Although there exists prior literature that integrates machine learning to investigate mixtures of specific solvents with ILs, these models lack generalization necessitating development of a large number of ML models to handle various solvents. To remedy this shortcoming, as a part of designing green electrolytes with high ionic conductivity that can have potential applications in next-generation batteries and solar cells, this work aims to develop a unified machine learning model to predict ionic conductivity of any IL–solvent mixture system. In this regard, three models, namely, Random Forest, extreme gradient boosting (XGBoost), and artificial neural network (ANN) were formulated using the NIST ILThermo database. The dataset contained 549 unique ionic liquids from 16 cation families and 81 unique solvents, representing a total of 23 712 datapoints. SHAPLEY additive explanation (SHAP) method was used to assess the impact of various features on model prediction and their significance was compared with literature to gain physical insight about the model behavior. Finally, using the developed models, approximately 2.5 million IL–solvent mixtures at five different compositions were screened at room temperature. The high-throughput screening yielded nearly 19 000 IL–solvent mixtures for which ionic conductivity was found to exceed the ionic conductivity of conventional Li-ion battery electrolyte.

25 ENERGY STORAGE↗
DOE OSTI2026

Deep Eutectic Solvents for Pretreatment of Lignocellulose Biomass: Physical Properties, Solubility Mechanisms, and Their Interactions

As the most accessible and abundant renewable resource on earth, lignocellulosic biomass mainly consists of cellulose, hemicelluloses, and lignin with a small amount of protein, pectin, minerals, and extractives (e.g., tannins, lipids, and resins). Lignocellulosic biomass has gained extensive attention in industry and research owing to its renewability, availability, and low cost. However, achieving efficient fractionation of lignocellulose components and all-component utilization in a green and cost-effective manner remains a challenge dueto biomass recalcitrance. Deep eutectic solvents (DESs) have received considerable attention because they are biocompatible, inexpensive, biodegradable, have low toxicity, and are easy to prepare and recycle; these characteristics strongly depend on individual components involved in DESs preparation. This review systematically summarizes recent progress in the fractionation of carbohydrates (cellulose and hemicelluloses) and lignin from biomass using DESs, with particular emphasis on the effects of DES types and pretreatment parameters on fractionation efficiency. The subsequent conversion and upgrading of the DES-fractionated products (i.e., carbohydrates and lignin) are comprehensively analyzed. Finally, the challenges and future prospects of lignocellulose biomass fractionation using DESs are proposed in view of the existing limitations. This review provides an in-depth understanding of lignocellulose biomass fractionation during DESs processing, offering insights to improve current pretreatment methods and/or to explore new pretreatment methods aimed at mitigating the global energy crisis.

Mqoni, Ntebogeng [North-West University (Mafikeng ↗