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DOE OSTI2020

Role of inner solvation sheath within salt–solvent complexes in tailoring electrode/electrolyte interphases for lithium metal batteries

Functional electrolyte is the key to stabilizing the highly reductive lithium (Li) metal anode (LMA) and high voltage cathode for long life, high energy-density rechargeable Li metal batteries (LMBs). However, fundamental knowledge of the interaction principles between reactive electrodes and electrolytes is still limited. Recently localized high-concentration electrolytes (LHCEs) are emerging as promising electrolyte design strategies for LMBs. They can also serve as an ideal platform for understanding the reactivity characteristics of the inner solvation sheath on electrode surfaces due to their unique solvation structures. Here, we study the effects of a series of LHCEs with model electrolyte solvents (carbonate, sulfone, phosphate and ether) in high voltage LMBs. Varied electrode stabilities exhibited in different LHCEs indicate the intricate synergies between the salt and the solvent on electrode surfaces. Experimental and theoretical analyses reveal an intriguing general rule that the strong interactions between the salt and the solvent in the inner solvation sheath promote their intermolecular proton/charge transfer reactions, which dictates the properties of the electrode/electrolyte interphases and thus the battery performances.

Solvation sheath, salt-solvent complex, electrode/↗

DOE OSTI2025

Cold-Sprayed NMC622 Composite as a Cathode for Lithium-Ion Batteries

The growing demand for high-energy, low-cost lithium-ion batteries (LIBs) to power electric vehicles (EVs) necessitates advances in both materials and manufacturing processes. Conventional cathode fabrication methods, such as slurry casting and drying, are energy-intensive and pose challenges for scalability and environmental compliance. In this study, we propose cold-spray (CS) deposition as a solvent-free approach for fabricating LiNi 0.6 Mn 0.2 Co 0.2 O 2 (NMC622) composite cathodes. Powder blends of NMC622, poly(vinylidene fluoride) (PVDF), and carbon black (CB) are directly deposited onto stainless steel and Inconel substrates under varied gas temperatures, pressures (and thus velocities), and standoff distances. The effects of temperature on the deposit morphology, coating density, and volume are systematically investigated. Computational fluid dynamics simulations reveal that increasing the gas temperature enhances the particle velocity, narrows the spray angle, and reduces the mass concentration radially at the nozzle outlet. CS deposition results in a dense cathode microstructure, accompanied by fracture in polycrystalline NMC622 particles. X-ray diffraction analysis further verifies that there are no phase changes during the deposition process. The electrochemical performance of the cold-sprayed cathodes reveals an initial capacity of approximately 96 mAh g –1 for single-crystal NMC622 and 167 mAh g –1 for polycrystalline NMC622. While these values are modest compared to state-of-the-art slurry-cast cathodes, which typically exhibit 180–200 mAh g –1 under optimized conditions. The results demonstrate a competitive performance given the solvent-free nature of the CS process and compare favorably with tape-cast samples made from identical feedstock. In conclusion, he CS process enables the formation of dense, binder-integrated cathode coatings without the need for solvent processing, offering a promising pathway for scalable, energy-efficient dry electrode manufacturing of next-generation LIBs.

Batteries↗

DOE OSTI2026

Catalytic Triad-Inspired Nanozyme Catalysts for Ester Hydrolysis in Organic Solvent Mixtures

We synthesized a series of molecular nanozyme catalysts containing functional groups (imidazole, carboxylic acid, and hydroxyl groups) inspired by the catalytic triad found in natural serine hydrolases. Different structural features were incorporated using two distinct synthesis routes to investigate the influence of interactions beyond the active site on catalytic activity in designing molecular nanozymes. Molecular dynamics simulations suggest that nanozyme activity is affected by structural features that influence nanozyme hydrophilicity and the organization of the local solvent environment. The most active nanozyme showed activity comparable to the enzyme α-chymotrypsin for the hydrolysis of a model ester (4-nitrophenyl 4- hydroxybenzoate) in a 95:5 (v/v%) water/acetonitrile mixture at ambient temperature. Increasing the temperature and organic solvent content decreases the activity of α-chymotrypsin while enhancing the activity of the nanozymes. The nanozymes can be immobilized on supported metal nanoparticles using a dithiol self-assembled monolayer, which facilitates their removal from the postreaction solution. These results demonstrate the potential in creating solvent-tolerant bioinspired catalysts, thereby combining the advantages of biocatalysts and chemical catalysts as next-generation industrial catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Molecular Structure and Electron Affinity of Metal-Solvent Complexes: Insights from Density Functional Theory Simulations

A molecular level understanding of the structure and energetics of the monovalent and divalent metal ion complexes is of great importance for development of next-generation batteries. Here, Density Functional Theory (DFT) simulations at the ωb97xD/6-31 + G(d,p) level of theory are performed to investigate the interaction of metal ions (Li + , Na + , K + , Mg 2+ , Ca 2+ , Zn 2+ ) with 26 organic solvent molecules. The reduction energetics (electron affinity and reduction potential) and structural responses of the solvent molecules and the molecular complexes are discussed. The DFT calculations are carried out to investigate the structure, energetics and electron affinities of chelated complexes of water (H 2 O), tetrahydrofuran (THF) and di-methoxy ethane (DME) solvent molecules. Additionally, ab initio dynamic simulations (AIMD) at 298 K using atom centered density matrix propagation (ADMP) formalism are performed to understand the spontaneous structure formation upon electron attachment of the metal ion-solvent complexes. The ADMP simulations indicate the decomposition of Mg + -(DME) 3 complex via cleavage of C–O bond of one of the three DME molecules indicating irreversible decomposition of DME in the presence of the Mg + radical. We believe that the data collected as part of this investigation serves as a library of fundamental knowledge towards a deeper understanding of the electrode-electrolyte interfacial reactions.

25 ENERGY STORAGE↗

DOE OSTI2023

Stable Cycling with Intimate Contacts Enabled by Crystallinity–Controlled PTFE–Based Solvent–Free Cathodes in All–Solid–State Batteries

All-solid-state batteries (ASSBs) employing Li-metal anodes and inorganic solid electrolytes are attracting great attention due to high safety and energy density for next-generation energy storage devices. However, the volume change of cathode active materials can cause contact loss, resulting in charge carrier isolation, heterogeneous current distribution, and poor electrochemical properties in ASSBs. Here, a simple, yet effective, solvent-free electrode engineering approach with polytetrafluoroethylene (PTFE) as a binder for ASSBs is reported, enabling intimate contact and stable interfaces with the cathode. It is substantiated that the crystallinity of PTFE can be controlled depending on the heat history, and highly crystalline PTFE displays robust mechanical properties. High-nickel LiNi 0.8 Mn 0.1 Co 0.1 O 2 cathode prepared with crystalline PTFE show improved cycle and rate performances in ASSBs. In addition, it is revealed that the intimate contact between cathode particles with a stable cathode electrolyte layer is maintained during cycling by postmortem studies. Furthermore, this simple engineering method can be applied to prepare cathodes with a variety of active materials and solid electrolytes in ASSBs.

25 ENERGY STORAGE↗

DOE OSTI2024

High‐Loading Lithium‐Sulfur Batteries with Solvent‐Free Dry‐Electrode Processing

Abstract Lithium‐sulfur (Li‐S) batteries, with their high energy density, nontoxicity, and the natural abundance of sulfur, hold immense potential as the next‐generation energy storage technology. To maximize the actual energy density of the Li‐S batteries for practical applications, it is crucial to escalate the areal capacity of the sulfur cathode by fabricating an electrode with high sulfur loading. Herein, ultra‐high sulfur loading (up to 12 mg cm −2 ) cathodes are fabricated through an industrially viable and sustainable solvent‐free dry‐processing method that utilizes a polytetrafluoroethylene binder fibrillation. Due to its low porosity cathode architecture formed by the binder fibrillation process, the dry‐processed electrodes exhibit a relatively lower initial capacity compared to the slurry‐processed electrode. However, its mechanical stability is well maintained throughout the cycling without the formation of electrode cracking, demonstrating significantly superior cycling stability. Additionally, through the optimization of the dry‐processing, a single‐layer pouch cell with a loading of 9 mg cm −2 and a novel multi‐layer pouch cell that uses an aluminum mesh as its current collector with a total loading of 14 mg cm −2 are introduced. To address the reduced initial capacity of dry‐processed electrodes, strategies such as incorporating electrocatalysts or employing prelithiated active materials are suggested.

Chemistry↗

DOE OSTI2021

Effect of Building Block Connectivity and Ion Solvation on Electrochemical Stability and Ionic Conductivity in Novel Fluoroether Electrolytes

Novel electrolytes are required for the commercialization of batteries with high energy densities such as lithium metal batteries. Recently, fluoroether solvents have become promising electrolyte candidates because they yield appreciable ionic conductivities, high oxidative stability, and enable high Coulombic efficiencies for lithium metal cycling. However, reported fluoroether electrolytes have similar molecular structures, and the influence of ion solvation in modifying electrolyte properties has not been elucidated. In this work, we synthesize a group of fluoroether compounds with reversed building block connectivity where ether moieties are sandwiched by fluorinated end groups. These compounds can support ionic conductivities as high as 1.3 mS/cm (30 °C, 1 M salt concentration). Remarkably, we report that the oxidative stability of these electrolytes increases with decreasing fluorine content, a phenomenon not observed in other fluoroethers. Using Raman and other spectroscopic techniques, we show that lithium ion solvation is controlled by fluoroether molecular structure, and the oxidative stability correlates with the “free solvent” fraction. Finally, we show that these electrolytes can be cycled repeatedly with lithium metal and other battery chemistries. Understanding the impact of building block connectivity and ionic solvation structure on electrochemical phenomena will facilitate the development of novel electrolytes for next-generation batteries.

36 MATERIALS SCIENCE↗

NASA NTRS2010

Fabrication and Modification of Nanoporous Silicon Particles

Silicon-based nanoporous particles as biodegradable drug carriers are advantageous in permeation, controlled release, and targeting. The use of biodegradable nanoporous silicon and silicon dioxide, with proper surface treatments, allows sustained drug release within the target site over a period of days, or even weeks, due to selective surface coating. A variety of surface treatment protocols are available for silicon-based particles to be stabilized, functionalized, or modified as required. Coated polyethylene glycol (PEG) chains showed the effective depression of both plasma protein adsorption and cell attachment to the modified surfaces, as well as the advantage of long circulating. Porous silicon particles are micromachined by lithography. Compared to the synthesis route of the nanomaterials, the advantages include: (1) the capability to make different shapes, not only spherical particles but also square, rectangular, or ellipse cross sections, etc.; (2) the capability for very precise dimension control; (3) the capacity for porosity and pore profile control; and (4) allowance of complex surface modification. The particle patterns as small as 60 nm can be fabricated using the state-of-the-art photolithography. The pores in silicon can be fabricated by exposing the silicon in an HF/ethanol solution and then subjecting the pores to an electrical current. The size and shape of the pores inside silicon can be adjusted by the doping of the silicon, electrical current application, the composition of the electrolyte solution, and etching time. The surface of the silicon particles can be modified by many means to provide targeted delivery and on-site permanence for extended release. Multiple active agents can be co-loaded into the particles. Because the surface modification of particles can be done on wafers before the mechanical release, asymmetrical surface modification is feasible. Starting from silicon wafers, a treatment, such as KOH dipping or reactive ion etching (RIE), may be applied to make the surface rough. This helps remove the nucleation layer. A protective layer is then deposited on the wafer. The protective layer, such as silicon nitride film or photoresist film, protects the wafer from electrochemical etching in an HF-based solution. A lithography technique is applied to pattern the particles onto the protective film. The undesired area of the protective film is removed, and the protective film on the back side of the wafer is also removed. Then the pattern is exposed to HF/surfactant solution, and a larger DC electrical current is applied to the wafers for a selected time. This step removes the nucleation layer. Then a DC current is applied to generate the nanopores. Next, a large electrical current is applied to generate a release layer. The particles are mechanically suspended in the solvent and collected by filtration or centrifuge.

Ferrari, Mauro↗

DOE OSTI2024

Methylation enables the use of fluorine-free ether electrolytes in high-voltage lithium metal batteries

Lithium metal batteries represent a promising technology for next-generation energy storage, but they still suffer from poor cycle life due to lithium dendrite formation and cathode cracking. Fluorinated solvents can improve battery longevity by improving LiF content in the solid-electrolyte interphase; however, the high cost and environmental concerns of fluorinated solvents limit battery viability. Here, for this work, we designed a series of fluorine-free solvents through the methylation of 1,2-dimethoxyethane, which promotes inorganic LiF-rich interphase formation through anion reduction and achieves high oxidation stability. The anion-derived LiF interphases suppress lithium dendrite growth on the lithium anode and minimize cathode cracking under high-voltage operation. The Li + -solvent structure is investigated through in situ techniques and simulations to draw correlations between the interphase compositions and electrochemical performances. The methylation strategy provides an alternative pathway for electrolyte engineering towards high-voltage electrolytes while reducing dependence on expensive fluorinated solvents.

25 ENERGY STORAGE↗

DOE OSTI2023

Understanding the Structure and Dynamics of Conjugated Polymers by Advancing Deuteration Chemistry and Neutron Scattering (Final Report)

The overarching goal of the proposed work was to set up a partnership between the University of Southern Mississippi (USM) and Oak Ridge National Laboratory (ORNL) to develop novel approaches to measure the backbone rigidity of conjugated polymers (CPs) and understand the critical role of sidechains on the backbone conformation and the materials macroscopic property. The backbone rigidity greatly influences the electronic properties of CPs, which ultimately determines the functionality and performance of these materials. Improvements in the electronic properties of CPs would allow for enhanced charge transport in semiconductor devices, improved photovoltaic performance, recycling of waste heat in thermoelectrics, and discovery of new phenomena that will enable the next generation of energy technologies. Although significant progress has been made to optimize the optical and electronic properties of CPs, largely through Edisonian methodologies, it remains a challenge to experimentally characterize conjugated backbone conformation (chain rigidity, torsion, planarity, and short-range order) and relate these to the fundamental optical and electronic properties (electronic coupling, charge transport, etc.). This has left fundamental gaps in our knowledge of the most basic structure/property relationships within these systems, precluded the study of fundamental physical phenomena, and constrained the design and realization of new electronic and device functionalities. Thus, the major goal of this work is to use novel deuteration methodologies via systematic synthetic approaches, and neutron scattering techniques to comprehensively characterize the structural and dynamic properties of CPs in contrast-matching solvents. Our work would, for the first time, elucidate the relationship between backbone rigidity and macroscopic properties. They will also allow a rational formulation of design principles for next-generation CPs that are resilient to disorder through precise control of the delocalized electrons along the polymer backbone. Overall, this project will advance our understanding of the structure, dynamics, and fundamental physics of these materials, which is crucial for enabling the prediction, design, control, and manipulation of current and emerging material electronic properties.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Radiation Effects in Next Generation Used Nuclear Fuel Reprocessing Strategies

With the global community committed to significantly expanding nuclear energy capacity, the development of efficient used nuclear fuel (UNF) management strategies has become more critical than ever. These strategies are vital to fostering the widespread adoption of closed fuel cycles, which are essential for sustainable nuclear energy production and security. Achieving this ambitious goal necessitates a comprehensive understanding of radiation effects on next-generation technologies, as radiolysis can often limit the longevity and performance of these systems. This seminar will provide an overview of next-generation UNF reprocessing strategies, highlighting the latest advancements and innovative approaches in the field. Particular attention will be given to two key areas of recent research: 1. Radiation robustness and performance of advanced sulfur chloride-based chlorination technologies. We will explore the efficacy of sulfur chloride-based chlorination processes in the presence of surrogate cladding materials, specifically aluminum. These processes have shown promise in the dissolution, decontamination, and recovery of cladding materials for reuse. Detailed findings on how the composition and performance of these sulfur chloride solvents respond to radiation exposure will be discussed. 2. Impacts of metal ion complexation and direct dissolution conditions on monoamide-based reprocessing strategies. We will delve into the time-resolved and dose accumulation effects of irradiation on the direct dissolution of voloxidized uranium and rhenium using N,N-di-(2-ethylhexyl) butyramide (DEHBA) or N,N-di-(2-ethylhexyl)isobutyramide (DEHiBA) in pre-equilibrated n-dodecane solvent. The implications of these interactions on dissolution efficiency, radiolytic stability, and overall process performance will be examined. These studies aim to underscore the importance of understanding radiation effects in the development of next-generation UNF reprocessing technologies and the global transition towards more sustainable and efficient nuclear energy systems.

38 - RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCL↗

DOE OSTI2026

Mechanistic mass transfer in hollow fiber membrane solvent extraction for bio-based isobutanol

Membrane solvent extraction (MSE) has emerged as a promising method for selectively recovering bioproducts from complex aqueous streams. Bio-isobutanol, a next-generation feedstock for biofuel, remains challenging to recover because of its low concentration and the presence of inhibitory substances. This study explores the potential of hollow fiber (HF) MSE for bio-isobutanol recovery and systematically examines the coupled effects of fiber packing, shell-side flow dynamics, and aqueous chemistry on performance. A resistance-in-series model is applied to understand mass transfer in the HF MSE modules, quantify local resistances, and validate overall performance. The results show that increasing the fiber packing provides a larger interfacial area but induces poor flow distribution and channeling, hindering effective isobutanol transport. Meanwhile, increasing the shell-side velocity improves isobutanol recovery due to reductions in the boundary layer thickness. The presence of salts, added to mimic fermentation broth, increases the partition coefficient through salting-out effects, further improving isobutanol flux. A modified correlation for the shell-side mass transfer coefficient (k s,ϕ+v ), integrating geometric and hydrodynamic effects, was developed and validated. The proposed model achieves highly predictive accuracy (r 2 = 0.9808) across a wide range of conditions, outperforming previous models. The findings provide mechanistic insight into the interaction of geometric packing, hydrodynamics, and chemistry in governing mass transfer in HF MSE. Overall, this work demonstrates the potential of HF MSE for efficient bio-isobutanol recovery and also provides practical guidelines on critical factors (packing fraction, partition coefficient, and shell-side velocity), aiding in the design and scaling of MSE systems for resource recovery.

Aqueous chemistry↗

DOE OSTI2025

Understanding the Conductivity and Transference Trade-Off in Polymer Electrolytes Using a Robeson-Inspired Upper Bound

The development of high-performance electrolytes is crucial for advancing next-generation lithium and sodium battery technologies. Since the cation is the working ion in both technologies, electrolytes exhibiting the rapid cation transport are essential for making progress. Pathways to optimize electrolytes are unclear due to the inherent trade-off between conductivity and cation transference. While this trade-off is sometimes recognized, there are no well-accepted methodologies for quantifying it. Inspired by the Robeson upper bound for the permeability–selectivity trade-off in gas separation membranes, we propose an approach for quantifying the trade-off in electrolytes using Newman’s concentrated solution theory. We suggest calling this the Newman upper bound. By analyzing published data from 30 polymer electrolytes containing univalent lithium and sodium salts, the Newman upper bound is expressed as κ = 2.0(1/ρ+ – 1) where κ (mS/cm) is conductivity and ρ+ is the current fraction measured in a symmetric cell as first described by Bruce et al. [J. Electroanal. Chem. Interfacial Electrochem. 1987, 225 (1), 1–17]. This formulation of the upper bound introduces a critical guiding metric for designing next-generation polymer electrolytes; it highlights factors underlying the trade-off, including the salt diffusion coefficient (D), cation transference number relative to solvent velocity ( t + 0 ), and thermodynamic factor (1 + (d lnγ+–)/(d lnm)), where γ+– is the mean molar activity coefficient and m is the molality. These parameters have been measured for very few electrolytes. We posit that establishing the molecular properties that govern these parameters will lead to improved electrolytes that greatly exceed the current upper bound.

He, Zirong↗

DOE OSTI2020

High-Power Lithium Metal Batteries Enabled by High-Concentration Acetonitrile-Based Electrolytes with Vinylene Carbonate Additive

To enable next-generation high power, high-energy-density lithium (Li) metal batteries (LMBs), an electrolyte possessing both high Li Coulombic efficiency (CE) at high-rate and good anodic stability on cathodes is critical. Acetonitrile (AN) is a well-known organic solvent for high anodic stability and high ionic conductivity, yet its application in LMBs is limited due to its poor compatibility with Li metal anode even at high salt concentration conditions. Here, we developed a highly concentrated AN-based electrolyte with vinylene carbonate (VC) additive to suppress Li+ depletion at high current densities. Addition of VC in the AN-based electrolyte leads to the formation of a polycarbonate-based solid electrolyte interphase which minimizes Li corrosion and leads to very high Li CE of up to 99.1% at a current density of 0.2 mA cm-2. Using such an electrolyte, fast charging of Li||NMC333 cells has been realized at a high current density of 3.6 mA cm-2, and stable cycling of Li||NMC622 cells with a high cathode loading of 4 mAh cm-2 has also been demonstrated.

Peng, Zhe↗

DOE OSTI2021

A molecular design approach towards elastic and multifunctional polymer electronics

Next-generation wearable electronics require enhanced mechanical robustness and device complexity. Besides previously reported softness and stretchability, desired merits for practical use include elasticity, solvent resistance, facile patternability and high charge carrier mobility. Here, we show a molecular design concept that simultaneously achieves all these targeted properties in both polymeric semiconductors and dielectrics, without compromising electrical performance. This is enabled by covalently-embedded in-situ rubber matrix (iRUM) formation through good mixing of iRUM precursors with polymer electronic materials, and finely-controlled composite film morphology built on azide crosslinking chemistry which leverages different reactivities with C–H and C=C bonds. The high covalent crosslinking density results in both superior elasticity and solvent resistance. When applied in stretchable transistors, the iRUM-semiconductor film retained its mobility after stretching to 100% strain, and exhibited record-high mobility retention of 1 cm 2 V -1 s -1 after 1000 stretching-releasing cycles at 50% strain. The cycling life was stably extended to 5000 cycles, five times longer than all reported semiconductors. Furthermore, we fabricated elastic transistors via consecutively photo-patterning of the dielectric and semiconducting layers, demonstrating the potential of solution-processed multilayer device manufacturing. The iRUM represents a molecule-level design approach towards robust skin-inspired electronics.

42 ENGINEERING↗

NASA NTRS2020

Tunable Piezoelectricity of Multifunctional Boron Nitride Nanotube/Poly(dimethylsiloxane) Stretchable Composites

Boron nitride nanotubes (BNNT) uniformly dispersed in stretchable materials, such as poly(dimethylsiloxane) (PDMS), could create the next generation of composites with augmented mechanical, thermal, and piezoelectric characteristics. This work reports tunable piezoelectricity of multifunctional BNNT/PDMS stretchable composites prepared via co-solvent blending with tetrahydrofuran (THF) to disperse BNNTs in PDMS while avoiding sonication or functionalization. The resultant stretchable BNNT/PDMS composites demonstrate augmented Young’s modulus (200% increase at 9 wt% BNNT) and thermal conductivity (120% increase at 9 wt% BNNT) without losing stretchability. Further-more, BNNT/PDMS composites demonstrate piezoelectric responses that are linearly proportional to BNNT wt%, achieving a piezoelectric constant (|d33|) of 18 pmV−1 at 9 wt% BNNT without poling, which is competitive with commercial piezoelectric polymers. Uniquely, BNNT/PDMS accommodates tensile strains up to 60% without plastic deformation by aligning BNNTs, which enhances the composites’ piezoelectric response approximately five times. Finally, the combined stretchable and piezoelectric nature of the composite was exploited to produce a vibration sensor sensitive to low-frequency (≈1 kHz) excitation. This is the first demonstration of multifunctional, stretchable BNNT/PDMS composites with enhanced mechanical strength and thermal conductivity and furthermore tunable piezoelectric response by varying BNNT wt% and applied strain, permitting applications in soft actuators and vibration sensors.

Boron Nitride Nanotubes, Polydimethylsiloxane, Pie↗

DOE OSTI2022

Membrane design for non-aqueous redox flow batteries: Current status and path forward

Redox flow batteries are promising technologies for large-scale, long-duration energy storage applications. Among them, non-aqueous redox flow batteries (NARFB) represent a transformative flow battery system since NARFBs potentially offer a higher energy density than aqueous flow batteries. However, many technical challenges remain for NARFBs, including the lack of high-performance membranes, low solubility of redox materials, and poor cycling efficiencies. Membranes serve a vital function in NARFBs, as they allow for selective ion transport while providing separation between the anolyte and catholyte. NARFB membrane development is an emerging research area, and this article reviews their design and critical factors that influence membrane properties, including solvent uptake, ion transport, and redox species permeability. A greater understanding of membrane behavior in non-aqueous solutions provides design principles for developing next-generation membranes for NARFB. In conclusion, we summarize the challenges, target metrics, and future perspectives for NARFBs.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2024

The physical basis for solvent flow in organic solvent nanofiltration

Organic solvent nanofiltration (OSN) is an emerging membrane technology that could revolutionize chemical separations in numerous vital industries. Despite its significance, there remains a lack of fundamental understanding of solvent transport mechanisms in OSN membranes. Here, we use an extended Flory-Rehner theory, nonequilibrium molecular dynamic simulations, and organic solvent transport experiments to demonstrate that solvent flow in OSN membranes is driven by a pressure gradient. We show that solvent molecules migrate as clusters through interconnected pathways within the membrane pore structure, challenging the widely accepted diffusion-based view of solvent transport in OSN. We further reveal that solvent permeance is dependent on solvent affinity to the OSN membrane, which, in turn, controls the membrane pore structure. Our fundamental insights lay the scientific groundwork for the development of next-generation OSN membranes.

42 ENGINEERING↗