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At least 217 records · Page 12

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DOE OSTI2025

Molecular engineering of ethereal electrolyte for ultrastable Si-based high voltage full cells

The successful application of Si-based high-energy Li-ion batteries (LIBs) depends on our ability to tailor electrolyte properties to achieve long-term stability and reliable performance. In this work, we demonstrate our rationale for the molecular design of ethereal solvents to address low anodic stability issues and produce a highly electrochemically stable electrolyte for Si‖LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811) high-energy full cells. Unlike the trimethylsilyl group, the trifluoromethyl (–CF 3 ) group exerts a very strong electron-withdrawing effect on the glycol ether backbone, reducing the highest occupied molecular orbital (HOMO) energy level of the fluorinated glycol ether (FGE) and significantly enhancing its oxidation potential. The FGE-based electrolyte enables stable cycling of Si‖NMC811 full cells, delivering high specific capacity (900 mA h g −1 ) and coulombic efficiency (>99.78%) over extended (500) cycles. The improved electrochemical performance originates from the terminal fluorination of the diglyme backbone, which strengthens anion coordination in the solvation structure, leading to the preferential reduction of the FSI anion and the formation of robust solid electrolyte interphases (SEIs) on the Si surface. Through molecular engineering of ethereal solvents, we have discovered a promising candidate for a next-generation stable electrolyte, paving the way for the design of practical and commercially viable Si batteries.

Silicon anode↗

NASA NTRS1973

Quantitation of buried contamination by use of solvents

A method for determining the quantity of buried contamination using solvents is presented. A nonsporocidal method with which high spore recoveries are achievable from silicone coatings and potting compounds was developed. An extension of the method to silicon potting compound RTV 60 is reported. It is stated that spores remain viable during chemical curing of silicone potting compounds and more than ninety percent of the spore population is recoverable by amine dissolution and proper plating techniques.

Pappas, S. P.↗

DOE OSTI2024

Constructing Crown Ether-Based Supramolecular Adhesives with Ambient-Temperature Applicable and Durable Adhesion

Supramolecular adhesives are attracting considerable attentions owing to their dynamic and reversible bonding, while the complex curing conditions and poor performance under extreme conditions severely restrict their applicability. Herein, a series of tetra-crown ether-terminated polyethylene glycol (TCE-PEG) adhesives are presented in which plenty of supramolecular interactions, including Van der Waals, hydrogen bonding, π–π staking, metal coordination, and electrostatic ones, provide strong adhesion on multiple types of substrates. Highly relevant for practical applications, ultra-strong adhesivity of TCE-PEG can be achieved without requiring additional ultraviolet radiation, heat, or chemical treatment at ambient temperature. It also exhibits durable adhesive behavior, excellent underwater stability, and low-temperature tolerance. Especially, by incorporating ionic polymer fragments of polyethyleneimine hydrochloride, additional hydrogen bonding between secondary amines and crown ether rings can be induced to enhance the lap-shear strength to 7.21 MPa due to the formation of supramolecular cross-linked network. Finally, this work pioneers a rather unique supramolecular approach for easily formed, ultra-strong crown-ether-based adhesives bearing great potential for applications in critical environments of limited heat source and unallowed solvent usage.

36 MATERIALS SCIENCE↗

NASA NTRS1994

Phenylethynyl terminated imide oligomers

Four phenylethynyl amine compounds - 3 and 4-aminophenoxy-4'-phenylethynylbenzophenone, and 3 and 4-amino-4'-phenylethynylbenzophenone - were readily prepared and were used to endcap imide oligomers. Phenylethynyl-terminated amide acid oligomers and phenylethynyl-terminated imide oligomers with various molecular weights and compositions were prepared and characterized. These oligomers were cured at 300 to 400 C to provide crosslinked polyimides with excellent solvent resistance, high strength and modulus, and good high temperature properties. Adhesive panels, composites, films, and moldings from these phenylethynyl terminated imide oligomers gave excellent mechanical performance.

Hergenrother, Paul M.↗

NASA NTRS1995

Phenylethynyl terminated imide oligomers

Hergenrother, Paul M.↗

DOE OSTI2025

Nitrilotriacetamides: Nitric Acid and Water Extraction and Physicochemical Properties

Nitrilotriacetamides are an emerging class of extractants that have been identified as promising candidates for a variety of separation schemes. Systems incorporating these ligands are prone to third-phase formation at high loading, but this can be mitigated by increasing the alkyl chain length or adding a phase modifier (e.g., 1-octanol). In this work, the impacts of these modifications on HNO 3 extraction, H 2 O extraction, and physiochemical properties (interfacial tension, viscosity, and density) are examined. The studies show that ligand alkyl chain length has very little impact on HNO 3 and H 2 O extraction, whereas the addition of 10% octanol significantly increases extraction of both HNO 3 and H 2 O. Viscosity and interfacial ten-sion are impacted by HNO 3 concentration, alkyl chain length, and the presence of phase modifier but remain in a range that should be compatible with commonly used solvent contacting equipment. Additional studies of physiochemical properties at variable ligand concentration suggest that a change in aggregation occurs above approximately 10-50 mM ligand. Thermodynamic modeling of distribution ratios and spectroscopic studies aimed at understanding speciation in the presence of HNO 3 are also reported. Further, these experiments suggest that the first equivalent of extracted HNO 3 interacts with both the central amine and carbonyl groups of the ligand. The spectroscopic changes at higher HNO 3 concentrations are relatively minor, suggesting additional HNO 3 is associated in an outer-sphere manner

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1997

Phenylethynyl amine

Four phenylethynyl amine compounds--3 and 4-aminophenoxy-4'-phenylethynylbenzophenone, and 3 and 4-amino-4'-phenylethynylbenzophenone--were readily prepared and were used to endcap imide oligomers. Phenylethynyl-terminated amide acid oligomers and phenylethynyl-terminated imide oligomers with various molecular weights and compositions were prepared and characterized. These oligomers were cured at 300.degree. C. to 400.degree. C. to provide crosslinked polyimides with excellent solvent resistance, high strength and modulus and good high temperature properties. Adhesive panels, composites, films and moldings from these phenylethynyl terminated imide oligomers gave excellent mechanical performance.

Hergenrother, Paul M.↗

DOE OSTI2022

Rechargeable lithium-hydroxide based non-aqueous lithium oxygen batteries

An electrochemical device includes an air cathode; a lithium-containing anode metal; a porous separator; and a non-aqueous electrolyte comprising a lithium salt, a sodium salt, and a solvent; wherein the electrochemical device is a lithium-air battery. A total concentration of the lithium salt and the sodium salt in the non-aqueous electrolyte may be from about 0.001 M to about 7 M.

25 ENERGY STORAGE↗

DOE OSTI2022

A universal all-solid synthesis for high throughput production of halide perovskite

Abstract Halide perovskites show ubiquitous presences in growing fields at both fundamental and applied levels. Discovery, investigation, and application of innovative perovskites are heavily dependent on the synthetic methodology in terms of time-/yield-/effort-/energy- efficiency. Conventional wet chemistry method provides the easiness for growing thin film samples, but represents as an inefficient way for bulk crystal synthesis. To overcome these, here we report a universal solid state-based route for synthesizing high-quality perovskites, by means of simultaneously applying both electric and mechanical stress fields during the synthesis, i.e., the electrical and mechanical field-assisted sintering technique. We employ various perovskite compositions and arbitrary geometric designs for demonstration in this report, and establish such synthetic route with uniqueness of ultrahigh yield, fast processing and solvent-free nature, along with bulk products of exceptional quality approaching to single crystals. We exemplify the applications of the as-synthesized perovskites in photodetection and thermoelectric as well as other potentials to open extra chapters for future technical development.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Modeling and Uncertainty Quantification of CESAR1 Solvent System for Post-Combustion Capture

This presentation is focused on the development of the CESAR1 solvent system model by the CCSI2 team and validation with pilot plant data from Technology Centre Mongstad. It also serves as an update of previous work by incorporating a new thermodynamic model of the system developed by collaborators from Heriot-Watt University through the SCOPE program. Finally, it includes some discussions on future directions of the project including collaboration with SCOPE to add the capability of amine emissions prediction along with some parametric uncertainty quantification work on the submodels.

Morgan, Joshua↗

NASA NTRS1986

Synthesis of diamino terminated poly(arylene ether sulfone) oligomers as reactive intermediates in copolymer systems

Reactive diamino terminated oligomers of pre-determined molecular weights can be prepared by either of two synthetic routes depending upon the compound used to introduce the amine functionality. After characterization by spectroscopic and thermal methods, these oligomers can be used in several post-reactions to yield novel block and segmented copolymer systems. A potential application for these poly(arylene ether sulfone) oligomers exists in the curing or co-curing of epoxy resins for improving toughness. They can also be used to prepare toughened bismaleimide systems as well as producing copolymers with improved solvent resistance, especially with respect to chlorinated solvents.

Jurek, M. J.↗

DOE OSTI2021

Multicomponent Phase Separation in Ternary Mixture Ionic Liquid Electrolytes

We investigate the phase behavior of ternary mixtures of ionic liquid, organic solvent, and lithium salt by molecular dynamics simulations. We find that at room temperature, the electrolyte separates into distinct phases with specific compositions; an ion-rich domain that contains a fraction of solvent molecules and a second domain of pure solvent. Here, the phase separation is shown to be entropy-driven and is independent of lithium salt concentration. Phase separation is only observed at microsecond time scales and greatly affects the transport properties of the electrolyte.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Stress- and interface-compatible red phosphorus anode for high-energy and durable sodium-ion batteries

Sodium-ion battery is a promising candidate for energy storage application, but the absence of high-capacity and low-cost anode materials significantly limit their practical specific energy and cost. Red phosphorus (RP) possesses a high theoretical specific capacity but suffers from large volume change, low electronic conductivity and unstable solid-electrolyte interphase (SEI). Herein, a hierarchical micro/nanostructured antimony-doped RP/carbon anode was developed, which demonstrate extraordinary electrochemical performance with high initial Coulombic efficiency of ~90%, high areal (~1.7 mAh cm-2) capacity together with good cycle stability and rate capability. Combined experimental and computational studies consistently revealed that such a unique structural design can dramatically accommodate the mechanical stress and moreover effectively restrain the undesired decomposition of electrolyte solvents regardless of electrolytes formulation, resulting in superior structural integrity and thin/robust SEI formation during cycling. The present finding has offered an alternative strategy for stress management and interface engineering on high-capacity alloying-based anode materials.

Liu, Xiang↗

DOE OSTI2025

Isolation and conversion of electrolyte components into a value-added product

The overall objective of this work was to develop a process for effectively (i) recycling the electrolyte components from the end-of-life batteries and reduce the environmental hazard, (ii) understand the fundamental differences between pristine and recycled electrolyte components, (iii) electrochemically and analytically evaluate the recycled electrolyte components and (iv) establish deviations from the pristine electrolyte, and effectively separation of value-added product. We focused on determining scaling up the electrolyte recovery process by distillation of end-of-life batteries to get yield enough to use it for electrolyte formulation of reuse in the battery cell. The used cells from the ORNL battery manufacture facility (BMF)as well as received from the industry partner, Austin Elements Inc., was scaled to 10 used multilayered pouch cells in each batch of distillation and systematically separated and identified the electrolyte components of the used cells with FTIR and NMR studies. We were able to recovery 10g of solvent mass from the used pouch cells. NMR spectroscopy showed that the solvent was pure EMC,DMC and the sample was used to make a new battery cell. The end-of-life battery, it was noted that some cells were visually drier than the other cells and were more advanced in aged. In that case, even though the same distillation conditions were utilized, no usable mass of electrolyte solvent was recovered. It is expected that most of the solvent was decomposed during the battery charge-discharge cycling. The solid salt residue was separated by chemical and water treatment processes. Components of resulting solid product was analyzed by XRD and XPS measurements. The solid products are very much related to the salts used in the electrolyte solution.

25 ENERGY STORAGE↗

DOE OSTI2025

Isolation and Conversion of Electrolyte Components into a Value-Added Product

The overall objective of this work was to develop a process for effectively (i) recycling the electrolyte components from the end-of-life batteries and reduce the environmental hazard, (ii) understand the fundamental differences between pristine and recycled electrolyte components, (iii) electrochemically and analytically evaluate the recycled electrolyte components and (iv) establish deviations from the pristine electrolyte, and effectively separation of value-added product. We focused on determining scaling up the electrolyte recovery process by distillation of end-of-life batteries to get yield enough to use it for electrolyte formulation of reuse in the battery cell. The used cells from the ORNL battery manufacture facility (BMF) as well as received from the industry partner, Austin Elements Inc., was scaled to 10 used multilayered pouch cells in each batch of distillation and systematically separated and identified the electrolyte components of the used cells with FTIR and NMR studies. We were able to recovery 10g of solvent mass from the used pouch cells. NMR spectroscopy showed that the solvent was pure EMC, DMC and the sample was used to make a new battery cell. The end-of-life battery, it was noted that some cells were visually drier than the other cells and were more advanced in aged. In that case, even though the same distillation conditions were utilized, no usable mass of electrolyte solvent was recovered. It is expected that most of the solvent was decomposed during the battery charge-discharge cycling. The solid salt residue was separated by chemical and water treatment processes. Components of resulting solid product was analyzed by XRD and XPS measurements. The solid products are very much related to the salts used in the electrolyte solution.

25 ENERGY STORAGE↗

DOE OSTI2023

Cost details from front-end engineering design of piperazine with the advanced stripper

This Front-End Engineering Design (FEED) was funded by the U.S. Department of Energy (DOE) to estimate the cost to capture and compress 90% of the CO 2 from an existing natural gas combined cycle (NGCC) in Denver City, Texas, USA. The FEED used the PZAS (Piperazine with the Advanced Stripper) 2G amine scrubbing technology developed and modeled by The University of Texas at Austin. This FEED is unique in providing more public cost details than other FEEDs funded by DOE. The primary objective of the FEED was to provide a comprehensive estimate for the total installed cost of the capture plant. The estimated capital cost of NGCC at the Mustang Station is $\$727$ million for a capacity of 460 MW and 1.6 million tonnes CO 2 /yr. This includes a contingency of $\$104.6$ million and a contractor’s profit of $\$60.1$ million. The total direct field cost is $\$384.1$ million. With an optimistic fuel value of $\$3$/MMBtu, the estimated cost of capture varies from $\$85$/t at 4% IRR/85% load to $\$170$/t at 10% IRR/52% load. Air cooling is technically feasible but expensive. The air cooling systems for the water wash and pump-around intercooling account for 23.4% of the direct cost. The gas-fired boilers represent only 4% of the direct costs, but steam extraction would reduce energy cost, free up cooling water, and reduce the direct costs of processing additional flue gas and CO 2 from the boilers. The absorbers represent 9.6% of the direct cost in this FEED with no direct contact cooler and only 7.6 m of packing. Furthermore, the solvent cross exchangers are less expensive than expected (2.5% of direct costs). Doubling the number of these exchangers could reduce the heat duty from 3.0 to 2.5 GJ/t CO 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Speciation and Organic Phase Structure in Nitric Acid Extraction with Trioctylamine

Understanding chemical speciation and intermolecular interactions in multicomponent liquids is essential to understanding their phase and chemical equilibria, which underpin chemical separation processes, including solvent extraction. Here we report on the extraction of nitric acid from its aqueous solutions into organic solutions of trioctylamine (TOA) in toluene, investigated with spectroscopic, X-ray scattering, and computational tools to understand molecular speciation in the organic phase and its relationship with the nanoscale structure of the organic phase. Trends in acid and water extraction clearly show two and three regimes, respectively, indicating different stoichiometric relationships, but speciation of HNO 3 , water, and amine in these regimes is not apparent. 1 H NMR of the organic phase shows that there are at least two distinct acidic protons in the organic phase while ATR-FTIR results show that the organic phase with excess acid extraction is a mixture of trioctylammonium-nitrate ion pairs (TOAHNO 3 ), and undissociated HNO 3 molecules. Comparison with DFT-computed IR spectra show that the chain-like configurations of TOAHNO 3 HNO 3 H 2 O are favored over TOAHNO 3 H 2 OHNO 3 , i.e., direct interaction between the nitrate and HNO 3 molecules is more favored compared to a water-mediated interaction. SAXS of the organic phases were modeled as sums of Ornstein-Zernike (O-Z) scattering and a prepeak feature in the higher Q region that corresponds to extractant packing. The extraction of undissociated HNO 3 by the ion pairs leads to an increased X-ray scattering contrast in the organic phase without any significant change in the correlation length. These results show that the organic phase nanostructure is more sensitive to the concentration of TOAHNO 3 and is relatively unaffected by excess acid extraction. Finally, these findings will enable a molecular understanding of the mechanisms behind metal extraction from acidic media with basic extractants.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Mechanism of the Comonomer Effect in LLDPE from Ethylene/1-Hexene Using a Quinoline-Amine Hafnium Catalyst

Polymers of ethylene and copolymers of ethylene and 1-hexene are synthesized by utilizing a single-site hafnium catalyst activated with tris(pentafluorophenyl)borane. Polymer production increases sharply as compared to the homopolymerization of ethylene with the addition of just a small amount of 1-hexene-a phenomenon known as the "comonomer effect." A mechanism behind the comonomer effect is proposed where the activation-initiation step plays the key part. When only a small fraction of the precatalyst is initially active, high molecular weight (170 000 g mol -1 , Đ 1.6) polymer chains grow, forming a physical gel structure that traps catalyst, monomer, and solvent molecules, thereby shutting down the reaction-this scenario plays out in the case of homopolymerization of ethylene. 1-Hexene, when present, slows down the chain growth, thereby lowering the molecular weight and preventing the formation of a gel, which in turn allows for more catalytic sites to be initiated; the reaction continues, resulting in a larger amount of polymer of lower molecular weight (25 000 g mol -1 ). The proposed mechanism is validated in a series of experiments where targeted variation of the activation/initiation steps is shown to produce, depending on the condition, either a small amount of high molecular weight physical gel or a large amount of low molecular weight polymer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗