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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Is Nonflammability of Electrolyte Overrated in the Overall Safety Performance of Lithium Ion Batteries? A Sobering Revelation from a Completely Nonflammable Electrolyte

It has been widely assumed that the flammability of the liquid electrolyte is one of the most influential factors that determine the safety of lithium-ion batteries (LIBs). Following this consideration, a completely nonflammable electrolyte is designed and adopted for graphite||LiFePO 4 (Gr||LFP) batteries. Contrary to the conventional understanding, the completely nonflammable electrolyte with phosphorus-containing solvents exhibits inferior safety performance in commercial Gr||LFP batteries, in comparison to the flammable conventional LiPF 6 -organocarbonate electrolyte. Mechanistic studies identify the exothermic reactions between the electrolyte (especially the salt LiFSI) and the charged electrodes as the “culprit” behind this counterintuitive phenomenon. The discovery emphasizes the importance of reducing the electrolyte reactivity when designing safe electrolytes, as well as the necessity of evaluating safety performance of electrolytes on a battery level.

25 ENERGY STORAGE↗
DOE OSTI2024

Solvent-free synthesis of Co single atom and nanocluster decorated N-doped carbon for efficient oxygen reduction

The advancement of efficient, cheap, and durable catalysts for oxygen reduction reaction (ORR) to substitute Pt/C in metal-air batteries is of paramount importance. However, traditional solvent-based methods fall short in terms of environmental benign and scalability. Herein, a solvent-free organic-inorganic self-assembly approach is explored to construct cobalt single atom and cobalt nanocluster decorated nitrogen-doped porous carbon spheres (Co-SA/NC@NCS). The solvent-free synthesis demonstrates an impressively high yield (282 g/L) and the resultant Co-SA/NC@NCS possesses a high N content (6.9 wt%). Density functional theory calculations disclose that the Co-SAs and Co-NCs are able to optimize the surface oxygen adsorption capability and enhance the conductivity of the NCS, thereby facilitating the ORR performance. Here, the solvent-free synthesis is also feasible for the synthesis of other non-noble metal element (Fe, Ni, and Zn) decorated nitrogen-doped porous carbon spheres.

Nitrogen-doped carbon↗
DOE OSTI2026

Achieving 20.1% Efficiency in Organic Solar Cells Through Interconnected Fibrillar Networks via Local Molecular Stacking

ABSTRACT The performance of organic solar cells (OSCs) is governed by how molecular packing evolves into interconnected networks that facilitate exciton dissociation and charge transport. Using an all‐small‐molecule blend DR3TSBDT:Y6 as a model system, we study how local molecular stacking evolves into performance‐relevant morphology during solvent vapor annealing (SVA) and subsequent thermal annealing (TA). SVA promotes end‐to‐end stacking of amorphous acceptors to form interconnected fibrils, while TA compacts inter‐fibril spacing without disrupting favorable local order. Such molecular‐to‐morphological refinements broaden light absorption, enhance charge transport, and markedly improve device efficiency. Extending this approach to additional blend systems (D18:Y6, D18:L8‐BO, and DR3TSBDT:L8‐BO) yields similar structural evolution and performance gains, with the D18:L8‐BO system achieving up to 20.10% PCE. Our study establishes control over local stacking in amorphous acceptors into fibrillar networks as a general and effective route to realize high‐performance OSCs.

Wu, Junying↗
DOE OSTI2022

Electronic Structure Calculations of the Fundamental Interactions in Solvent Extraction Desalination

Solvent extraction desalination (SED) is a promising membrane-free desalination technology, but new solvents are still needed that can improve the molecular-level water selectivity, while minimizing solvent contamination in the aqueous phase. Improvements in solvent design for SED require a fundamental understanding of the molecular interactions governing solvation behavior. Herein, quantum chemical calculations are used to delineate different fundamental interactions in water-solvent systems involving 38 different solvents, with a particular focus on the role of the electrostatic potential characteristics. Furthermore, these interactions are rigorously analyzed using the independent gradient model based on Hirshfeld partition (IGMH), Symmetry-Adapted Perturbation Theory (SAPT), as well as the energy decomposition analysis based on force field (EDA-FF) to compare against a standard force field model. The solvation free energies and partition coefficients are also calculated to estimate water extraction performance in a bulk solvent system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Foundry-compatible high-resolution patterning of vertically phase-separated semiconducting films for ultraflexible organic electronics

Solution processability of polymer semiconductors becomes an unfavorable factor during the fabrication of pixelated films since the underlying layer is vulnerable to subsequent solvent exposure. A foundry-compatible patterning process must meet requirements including high-throughput and high-resolution patternability, broad generality, ambient processability, environmentally benign solvents, and, minimal device performance degradation. However, known methodologies can only meet very few of these requirements. Here, a facile photolithographic approach is demonstrated for foundry-compatible high-resolution patterning of known p- and n-type semiconducting polymers. This process involves crosslinking a vertically phase-separated blend of the semiconducting polymer and a UV photocurable additive, and enables ambient processable photopatterning at resolutions as high as 0.5 μm in only three steps with environmentally benign solvents. The patterned semiconducting films can be integrated into thin-film transistors having excellent transport characteristics, low off-currents, and high thermal (up to 175 °C) and chemical (24 h immersion in chloroform) stability. Moreover, these patterned organic structures can also be integrated on 1.5 μm-thick parylene substrates to yield highly flexible (1 mm radius) and mechanically robust (5,000 bending cycles) thin-film transistors.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Developing Benzodithiophene-Free donor polymer for 19.36% efficiency Green-Solvent-Processable organic solar cells

Here, in this work, a newly benzodithiophene-free D-A polymer donor, named PDTP-BDD, was developed for realizing green-solvent processed high-performance OSCs. By bridging two electron-rich unit of dithieno[3,2-b:2',3'-d]pyridin-5(4H)-one (DTP) and electron-deficient benzo[1,2-c:4,5c']dithiophene-4,8-dione (BDD) with thiophene units, PDTP-BDD possesses high absorption in the short wavelength range and a deep HOMO energy level. The rigid building blocks also make PDTP-BDD has strong aggregation and poor solubility in common halogen-free solvents (such as o-xylene) at room temperature, but it is readily dissolved and disaggregated at high temperature (120 °C). After cooling down to a lower temperature (60 °C), PDTP-BDD self-assembled and pre-aggregated slowly in the solution at a long time. By employing a delayed processing strategy in the layer-by-layer processed OSCs (LbL-OSCs), an optimized fibril network of the underling layer was realized, enabling the permeation of acceptor into the donor network. The optimized PDTP-BDD/L8-BO-based LbL-OSCs realized a high PCE of 18.42 %. By adding a small amount of D18 to further optimize the PDTP-BDD fibril network, an impressive PCE of 19.36 % was achieved finally in the resulting ternary LbL-OSCs, which is the highest value for OSCs processed by halogen-free solvents.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Molecular Understanding of Nitrogen Oxide Fixation of Water-Lean Carbon Capture Solvents by Atomistic Modeling

Nitrogen oxides, present in flue gas, can cause negative impacts on amine carbon capture solvents by the formation of heat-stable salts and suspected carcinogens. Thus, to maximize the performance of water-lean solvents, a better understanding of this process in these systems is necessary. Here, a computational study for the fixation of the CO 2 capture solvent N-(2-ethoxyethyl)-3-morpholinopropan-1-amine (EEMPA) to nitramine/nitrosamine was conducted. The first step involves the dissociation of the NH bond of EEMPA, in which the homolytic mechanism is energetically more favorable than the heterolytic mechanism. The second step involves radical recombination to form N–N bonds. While NO 2 directly reacts with EEMPA, NO has almost no effect. However, in the presence of O 2 , fixation of EEMPA by NO is enhanced via the formation of N 2 O 4 species. Finally, low reaction energies indicate that the formation of nitramine/nitrosamine may be a reversible process, suggesting that EEMPA could be recovered under thermal stripping conditions.

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

1,4-cineole: a bio-derived solvent for highly stable graphene nanoplatelet suspensions and well-dispersed UHMWPE nanocomposite fibers

The exceptional properties of carbon nanoparticles, such as graphene, promise to expand the performance and functionality of many materials. The reinforcement of polymers is of keen interest due to their low density and flexible manufacturing methods. However, dispersing graphene in them has proven to be an enduring challenge due to the particles’ propensity to form performance degrading agglomerations. Furthermore, effective solvents for nanoparticle dispersion are commonly harmful, non-renewable, petrochemicals. In this work, a bio-derived solvent, 1,4-cineole, is demonstrated as a renewable alternative to these solvents that can be used to form highly stable graphene nanoplatelet (GnP) suspensions and used to gel spin well-dispersed UHMWPE/GnP nanocomposite fibers. The GnP concentration in the fibers was varied across three orders of magnitude, 0.01 wt% to 1 wt%, to examine its effect on fiber microstructure and properties. At low concentrations the particles act as point defects without affecting the fiber microstructure, and poor particle/matrix interfacial adhesion results in significantly reduced mechanical properties. At 1 wt% GnPs, a network effect takes hold thereby reinforcing the fibers, but the particles also impede the growth and orientation of crucial load-carrying crystalline structures in the fiber. Furthermore, unveiling the microstructural effects of GnPs on highly oriented and crystalline polymers in this study provides crucial insights for future work developing high-performance polymer nanocomposite fibers.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Growth and Characterization of Arsenic-Doped CdTe 1-x Se x Single Crystals Grown by the Cd-Solvent Traveling Heater Method

The photovoltaic performance of CdTe solar cells is mainly limited by low doping and short minority carrier lifetime. Group-V element doping and Se-alloying have a significant impact on tuning these fundamental CdTe properties. In this paper, we report the growth of p-type As-doped, Cd-rich CdTe 1-x Se x single crystals using metallic Cd as the solvent in the traveling-heater method. The structural and electrical properties of CdTe1-xSex are examined for different Se concentrations. CdTe 1-x Se x single crystals (0 ≤ x ≤ 0.5) with zincblende structure indicate homogeneous composition. The 10 17 cm-3 As-doping activation efficiency can be maintained at close to 50% for x ≤ 0.2. Se alloying leads to bulk minority carrier lifetime exceeding 30 ns for samples doped near 1017 cm -3 . These results help us to overcome the current roadblocks in device performance.

14 SOLAR ENERGY↗
DOE OSTI2022

Parametric Testing and Evaluation of a Novel Biphasic Absorption Process for Post-Combustion Carbon Capture

A novel biphasic CO2 absorption process (BiCAP) is being developed at the University of Illinois. BiCAP is enabled by using a new class of biphasic solvents developed based on multi-property criteria for postcombustion carbon capture. The process was previously demonstrated at the lab-scale, including in 10 kWe absorption and desorption column systems. In the current study, the process has been scaled up by building and testing a 40 kWe integrated capture skid at a power plant. Parametric tests for two biphasic solvents were conducted with the synthetic flue gas made of bottle CO2 gas and air to validate the performance and operational flexibility of the unit with respect to varying process or operating conditions. Operation of the phase separator, which is unique equipment to BiCAP, was verified to be stable and efficient. Two liquid phases could be separated via static settlement based on a density difference and >90% of the CO2 absorbed was concentrated in the separated CO2-rich phase. Results of parametric tests showed that the minimum heat duty appeared at the optimal stripping pressure. A higher stripping temperature was more favourable to improve overall energy performance. Introducing a secondary cold solvent feed stream to the top of the stripper via bypassing the cross heat exchanger helped reduce the heat loss carried with water vapour. Test results also revealed that the heat duty requirement was comparable when the CO2 concentration in flue gas decreased from ~11 to 4 vol.% as the phase separation decoupled the absorption and desorption steps in BiCAP. Under typical steady-state conditions, both biphasic solvents lowered the process heat duty by >40% compared with the reference 30 wt.% monoethanolamine solvent.

Absorption↗
DOE OSTI2024

Enable superior performance of ultra-high loading electrodes through the cost-efficient solvent-free electrode manufacturing technology

This research explores an innovative solvent-free method for fabricating ultra-high loading NMC811 and graphite electrodes (~6mAh∙cm -2 ), showcasing remarkable electrochemical performance enhancements compared to the electrodes prepared by the conventional slurry-casting method. Here, the optimized microstructure with dry-printed (DP) electrodes enhanced electrolyte penetration and minimized lithium-ion diffusion tortuosity resulting in improved rate performance at high current rates. Additionally, this innovative electrode manufacturing approach enables more uniform CEI and SEI formation and growth, which effectively doubles the cycle life of single-layer pouch cells with DP electrodes. Beyond the performance enhancements, this method also offers a notable 29.2 % overall cost advantages, potentially revolutionizing future battery manufacturing. The findings presented in this work underscore the potential of solvent-free manufacturing technology as a high-loading capable and cost-efficient path for advanced battery production.

25 ENERGY STORAGE↗
DOE OSTI2021

Effects of carbon treating on piperazine oxidation in pilot plant testing of PZAS™

From February to June 2019, a pilot plant campaign was run for 2100 h at the National Carbon Capture Center (NCCC) using moderately degraded 5 m PZ with simulated flue gas equivalent to a 0.64 MW natural gas combined cycle. Piperazine with the Advanced Stripper™ (PZAS™) and a baghouse were used, and N 2 sparging was applied at the bottom of the absorber. A carbon bed was activated and showed beneficial effects in removing degradation products and reducing the oxidation rate. The cumulative NH 3 production was 180 mmol/k, indicating a PZ oxidation rate of 0.07 mmol/kg/h (0.3 kg PZ/tonne of CO 2 ). The total formate before turning on the carbon bed was 41 mmol/kg, and the total Fe was 0.1 mmol/kg. Carbon treating reduced NH3 production from 0.1 mmol/kg/h to 0.056 mmol/kg/h after 400 h of operation, reduced the UV-Vis absorbance of the samples at 320 nm, and caused a decrease of dissolved Cr. Bench-scale experiments were performed using the NCCC solvent and the same type of carbon. In bench-scale experiments, the UV-Vis absorbance and the concentration of Fe, Mn, and Cr all decreased. Finally, a linear equilibrium relationship was observed between the UV-Vis absorbance and the carbon loading.

03 NATURAL GAS↗
DOE OSTI2024

Reactive Modified Epoxy Resin and Its Miscible Blends Based on Recycled Oligomers from Solvolysis

Chemical depolymerization of fully cured epoxy resin with 20% reactive modifier was successfully performed via a solvent-assisted solvolysis process into low molecular weight recyclable oligomers (RO) at 240 °C in a pressure vessel at 650 psi for 4 h. The thermoset epoxy resin was depolymerized into transparent brown viscous fluid with a higher viscosity than the uncured epoxy resin with approximately 93% yield. Different concentrations of the RO were homogeneously mixed with the pure epoxy resin, and their curing kinetics, viscosity, FTIR, mechanical properties, DMA, and cross-link density were investigated. The curing kinetics of the pure reactive modified epoxy resin (baseline) and its mixtures with RO of different concentrations were investigated under both isothermal and nonisothermal conditions using small amplitude oscillatory shear flow. The elastic and viscous moduli (G′ and G″), complex viscosity (η*), and tan δ values were evaluated at different curing times and temperatures. The G′, G″, and η* increased dramatically, while tan δ decreased strongly by several orders of magnitude at the gel point. The zero-shear viscosity (η 0 ) was determined from the angular frequency dependent on η* based on the Cross model for different blend compositions in the liquid state before curing. The composition dependence of η 0 showed a positive deviation from the linear mixing rule and was well described by the Lecyar model. Here, the apparent activation energy of curing (E a ) was also evaluated according to the Arrhenius equation and was found to be 46 ± 2 kJ/mol regardless of the different contents of RO. For all blends up to 40 wt % RO, only one tan δ peak systematically shifting to lower temperatures with increasing content of RO was observed in the DMA measurements, indicating that the epoxy resin and the RO are miscible with up to 40 wt % RO.

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

Comparative Study on the Pretreatment of Aspen and Maple With 1-Ethyl-3-methylimidazolium Acetate and Cholinium Lysinate

The efficiency of the enzymatic digestibility of certain lignocellulosic biomass has been observed as a function of their structural and chemical changes which in turn depends on the ionic liquid (IL) used as the pretreatment solvent. This study demonstrated and compared the feasibility of the IL pretreatment process for two woody biomasses, namely maple and aspen, using two mechanistically distinct ILs, i.e., 1-ethyl-3-methylimidazolium acetate (C 2 mim][OAc]) and cholinium lysinate ([Ch][Lys]) as the solvent. The pretreatment was performed at three different temperatures of 100°C, 140°C, and 160°C at a high solid loading of 25 wt% to understand the impact of lignin content and crystallinity index on enzymatic digestibility. Saccharification of the biomass obtained after the IL pretreatment afforded 30–85% glucan conversions. For aspen, both [C 2 mim][OAc] and [Ch][Lys] exhibited the highest glucan conversion at 140°C. For maple, the highest glucan conversion was obtained at 140°C with [C 2 mim][OAc], whereas [Ch][Lys] had an optimum glucan conversion at 160°C. These pretreatments resulted in negligible delignification irrespective of the IL used. A significant loss of crystallinity was observed for all [C 2 mim][OAc]-pretreated biomasses, whereas the pretreatment with [Ch][Lys] resulted in an increase in the crystallinity index.

Choudhary, Hemant↗
DOE OSTI2023

Mechanistic insights to drive catalytic hydrogenation of formamide intermediates to methanol via deaminative hydrogenation

Amine-promoted hydrogenation of CO 2 to methanol typically proceeds via a formamide intermediate when amines are used as additives or if the hydrogenation is performed in carbon capture solvents. The catalysts used for the hydrogenation of the formamide intermediate dictate the selectivity of the products formed: 1) Deoxygenative hydrogenation (C–O bond cleavage) resulting in N-methylation of amine and deactivation of the solvent, 2) Deaminative hydrogenation (C–N bond cleavage) resulting in formation of methanol and regeneration of the solvent. To date, catalytic reductions of CO 2 with amine promoters suffer from poor selectively for methanol which we attribute to the limiting formamide intermediate, though to date, the conditions that favor C–N cleavage have yet to be fully understood. To better understand the reactivity of the formamide intermediates, a range of heterogenous catalysts were used to study the hydrogenation of formamide. Well-known gas phase CO 2 hydrogenation catalysts catalyze the hydrogenation of formamide to N-methyl product via C–O bond cleavage. However, the selectivity can be readily shifted to selective C–N bond cleavage by addition of an additive with sufficient basicity for both homogenous and heterogeneous catalytic systems. The base additive shifts the selectivity by deprotonating a hemiaminal intermediate formed in situ during the formamide hydrogenation. This prevents dehydration process leading to N-methylated product, which is a key capture solvent deactivation pathway that hinders amine use in carbon capture, utilization, and storage (CCUS). The findings from this study provide a roadmap on how to improve the selectivity of known heterogenous catalysts, enabling catalytic reduction of captured CO 2 to methanol.

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

Goldilocks and the three glymes: How Na+ solvation controls Na–O 2 battery cycling

In this work we report a framework to understand the role of solvent-salt interactions and how they mediate the performance of sodium-air/O 2 batteries. The utilization of suitable electrolyte materials remains a point of major concern within the research community, as their stability and decomposition pathways during cycling are intimately connected with capacity and cycle life. Glyme based solvents have been widely utilized in Na–O 2 batteries, however, to date no clear correlation between solvent/electrolyte properties and battery performance has been given. Herein, we have examined the effect of glyme chain length (ethylene glycol dimethyl ether DME; diethylene glycol dimethyl ether, DEGDME; and tetraethylene glycol dimethyl ether, TEGME) on the cycling behaviour of Na–O 2 batteries and conclude that overall cell performance is highly dependent on solvent selection, salt concentration and rate of discharge/charge. We demonstrate how solvent selection helps define cell chemistry and performance by linking salt-solvent interactions to enthalpy of dissolution - and subsequently to sodium battery electrolyte properties - through the combination of both experimental and theoretical methodologies. The approaches detailed in this study could be used to predictively prepare electrolytes for Li-air batteries, other glyme-based electrochemical systems and low temperature applications.

25 ENERGY STORAGE↗
DOE OSTI2024

Techno-Economic Optimization of a Solvent Absorption Process for CO2 Capture with 3D-Printed Intensified Packing

Presentation given at the 2024 annual AICHE meeting held October 27-31, 2024. The presentation focuses on modeling performance and economics of a solvent absorption system for CO2 capture with towers utilizing intensified packing. The packing is an alternative to traditional structured packing by incorporating cooling channel for simultaneous mass and heat transfer.

Summits, Stephen↗