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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Facilitating enzymatic hydrolysis with a novel guaiacol-based deep eutectic solvent pretreatment

In this work, we established a novel deep eutectic solvent (DES) using lignin-derived guaiacol as hydrogen bond donor (HBD). The sole ChCl/guaiacol system was found to be inefficient for the fractionation of wheat straw (WS), while the incorporation of trace AlCl 3 significantly facilitated the degradation of hemicellulose and lignin, resulting in a complete enzymatic digestibility of the pretreated WS. Further, this study revealed that the DES-degraded lignin was readily precipitated during the washing process, and thus hindered the enzymatic hydrolysis of poplar and bamboo (with hydrolysis yield of 42.03% and 71.67%, respectively). Alkali washing offers a possible approach to remove the precipitated lignin, after which a near 100% hydrolysis yield was also obtained for poplar and bamboo.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Transition Metal Dissolution in Lithium-Ion Cells: A Piece of the Puzzle

Static leaching tests were performed using the chemically delithiated positive electrode materials, LiFePO 4 , LiCoO 2 , LiMn 2 O 4 , LiNiO 2 , and LiNi 0.8 Mn 0.1 Co 0.1 O 2 . Instead of the common electrolyte, which contains LiPF 6 , the solvent consisted of only ethylene carbonate (EC) and ethyl methyl carbonate (EMC), limiting the possible reactions to only those that depend on the solvent. The product liquids from these experiments showed that there were lithium-bearing species in common, such as Li(EC) + and Li(EMC) + . Interestingly, we found evidence of electrolyte degradation products in both the positive-and negative-ion mass spectral results. The positive-ion results showed that the products tended to coordinate to lithium. In conclusion, the negative-ion results showed that most of the products tended to complex with transition metals. It was difficult to discern which positive ion was associated with which negative ion.

25 ENERGY STORAGE↗
DOE OSTI2024

Hybrid Density Functional Theory Comparison of Oxygen Release and Solvent Decomposition Kinetics on Li x NiO 2 Surfaces

High-nickel-content layered oxides are among the most promising electric vehicle battery cathode materials. However, their interfacial reactivity with electrolytes and tendency toward oxygen release (possibly yielding reactive 1 O 2 ) remain degradation concerns. Elucidating the most relevant (i.e., fastest) interfacial degradation mechanism will facilitate future mitigation strategies. We apply screened hybrid density functional (HSE06) calculations to compare the reaction kinetics of Li x NiO 2 surfaces with ethylene carbonate (EC) with those of O 2 release. Further, on both the (001) and (104) facets, EC oxidative decomposition exhibits lower activation energies than O 2 release. Our calculations, coupled with previously computed liquid-phase reaction rates of 1 O 2 with EC, strongly question the role of “reactive 1 O 2 ” species in electrolyte oxidative degradation. The possible role of other oxygen species is discussed. To deal with the challenges of modeling Li x NiO 2 surface reactivity, we emphasize a “local structure” approach instead of pursuing the global energy minimum.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Direct Conversion of Delignified Biomass into Non-Volatile Products Using Thermophilic Bacteria

Butyric acid (BA) can be used as a platform intermediate for diesel and sustainable aviation fuels (SAFs) as well as a precursor for diverse commodity chemicals for the production of polymers, fibers, solvents, and preservatives. This work presents a co-culture-based bioprocess for the production of BA from corn stover by two thermophilic bacteria, Clostridium thermocellum, a well-known efficient degrader of insoluble and oligomeric cellulosic substrates, and Clostridium thermobutyricum, a highly efficient BA producer from monomeric sugars. First, we tested the capability of C. thermocellum to deconstruct three different biomass streams from the NREL pilot plant pretreatment process -raw, deacetylated, and deacetylated and mechanically refined corn stover (DMR)-, and up to 82% solids deconstruction and 91% carbohydrate utilization were obtained when using DMR solids. Then, the sugar utilization and by-product formation capabilities on various substrates by C. thermobutyricum were compared to evaluate its potential as a co-culture partner for C. thermocellum. Model carbon sources -glucose and xylose- were compared to a mixture of substrates present in soluble DMR hydrolysate streams, and the highest cell density as well as the maximum BA titer (8.3 g/L) were observed on DMR hydrolysate. Finally, clostridial co-cultivations on DMR solids were performed to investigate the inoculation time for both organisms that enhances BA production; while C. thermocellum was always inoculated at the beginning of the cultivation, C. thermobutyricum was inoculated at 0, 36, or 72h. It was found that BA production begins immediately upon inoculation of C. thermobutyricum regardless of the inoculation time. However, higher solids deconstruction and carbohydrate utilization results (83.7 and 95.6%, respectively) were obtained when both organisms were inoculated at the beginning of the fermentation. Under those conditions, up to 2.6 g/L of BA were obtained from DMR solids after 120h of cultivation. This work provides relevant information for the sustainable production of BA using thermophilic bacteria.

bacterial co-culture↗
DOE OSTI2025

The Impact of Europium as a Fission Product Surrogate on Chromium Corrosion in Molten Chloride Salt

The rising interest in molten salts, both as thermal energy storage media and as high-temperature solvents for fissile materials in advanced nuclear reactors, has spurred significant growth in research on structural and functional salt-facing materials. Impurities, such as water, play a significant role in the degradation of materials in molten salt environments. Other impurities, such as fission products, are expected to accumulate in molten salts during normal reactor operation and can affect the properties of the salt and salt-facing materials. During normal reactor operation, rare-earth element species are expected to form as byproducts of fission reactions, potentially degrading or altering the performance of both structural and functional materials exposed to salts. Here, in this work, fission product surrogates, europium metal and EuCl 3 , were added to the KCl-MgCl 2 salt while exposing pure Cr specimens in the melt at 600 and 700 °C for 1000 h. Low reactivity was observed with the baseline salt, while both the Eu and EuCl 3 additions to the salt resulted in increased mass loss of Cr specimens. A capillary electrophoresis technique was developed to enable the detection of low parts-per-million (ppm) concentrations of europium (Eu) in chloride salt both before and after exposure of Cr metal. This technique provides a sensitive and reliable method for monitoring trace levels of Eu, which is critical for understanding the interactions and potential contamination effects in salt-facing materials during reactor operation. This quantification technique can be applied to other cationic and anionic contaminants in halide salts.

chloride salt↗
DOE OSTI2022

Hollow-core optical fibre sensors for operando Raman spectroscopy investigation of Li-ion battery liquid electrolytes

Improved analytical tools are urgently required to identify degradation and failure mechanisms in Li-ion batteries. However, understanding and ultimately avoiding these detrimental mechanisms requires continuous tracking of complex electrochemical processes in different battery components. Here, we report an operando spectroscopy method that enables monitoring the chemistry of a carbonate-based liquid electrolyte during electrochemical cycling in Li-ion batteries with a graphite anode and a LiNi 0.8 Mn 0.1 Co 0.1 O 2 cathode. By embedding a hollow-core optical fibre probe inside a lab-scale pouch cell, we demonstrate the effective evolution of the liquid electrolyte species by background-free Raman spectroscopy. The analysis of the spectroscopy measurements reveals changes in the ratio of carbonate solvents and electrolyte additives as a function of the cell voltage and show the potential to track the lithium-ion solvation dynamics. The proposed operando methodology contributes to understanding better the current Li-ion battery limitations and paves the way for studies of the degradation mechanisms in different electrochemical energy storage systems.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Toward a sustainable circular economy of multilayer plastic films: Life cycle and techno-economic assessment with a focus on end-of-life treatment and multiple recovery cycles

This study presents a life cycle assessment (LCA) and techno-economic analysis (TEA) of end-of-life technologies for treating polyethylene–polyamide barrier film waste, focusing on quality degradation across recovery cycles. Novel treatment methods are experimentally validated, while others are drawn from literature and industry consultations. A displacement approach, assuming no quality loss, is first applied. Results show that solvent-based recycling via the solvent-targeted recovery and precipitation (STRAP) process outperforms alternatives across environmental indicators, reducing global warming potential (GWP) by 40% compared to landfilling. Incineration performs worst in most categories, particularly eutrophication (80% higher than landfilling), due to nitrogen emissions. Experimentally validated downcycling (pelletizing) proves more economically viable. The assumption of infinite recoverability is overly optimistic. To address this, we propose a mathematical framework accounting for a finite number of recovery cycles. This refined model shows reduced GWP and cost savings for solvent recovery, making its benefits less pronounced than initially estimated. Sensitivity and uncertainty analyses reveal strong dependence on recovered material quality and solvent recovery efficiency, underscoring the need for optimized process design. Finally, hotspot analysis identifies greenhouse gas emissions from the polyamide supply chain as the dominant GWP contributor. In conclusion, the results underscore potential trade-offs across pathways and show that solvent-based recovery’s sustainability depends heavily on process conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Lithium-ion battery physics and statistics-based state of health model

A pseudo-2d model using COMSOL Multiphysics® software is developed to simulate performance and performance degradation of Li-ion batteries consisting of layered and olivine cathodes with graphite anode when subjected to peak shaving grid service. Multiple degradation pathways are considered, including solid electrolyte interphase (SEI) formation and breakdown at the anode, cathode dissolution and its synergistic effect on SEI formation at the anode. The model is validated by simulating commercial cylindrical cell performance. A global model is developed to simulate performance across all chemistries, along with individual chemistry models using global model parameters as initial values. There is good agreement between these models for various optimization parameters such as SEI equilibrium potential, cathode dissolution exchange current density, solvent diffusivity in the SEI and SEI ionic conductivity. To circumvent time constraints related to the COMSOL model, a 0d global model is developed which fits data well and provides more clarity on differences in cathode dissolution exchange current density. Again, good agreement for various optimization parameters is obtained among the COMSOL global & individual chemistry models and the 0-d model. The lessons learned from the physics-based model is used to develop a top down statistics-based model using current, voltage and anode volumetric change per mole lithium intercalated, along with their interactions as degradation predictors. This model predicts out of sample degradation for multiple grid services and electric vehicle drive cycle with high accuracy and provides the pathway to develop an efficient battery management system combining machine learning and findings from physics-based computationally intensive algorithms.

Crawford, Aladsair J.↗
DOE OSTI2025

Impacts of molecular architecture on the radiation-induced degradation and reaction kinetics of hydrophobic diglycolamides with the solvated electron and the dodecane radical cation

Given their proposed use as trivalent actinide–lanthanide separation ligands, the role of molecular architecture on the radiation robustness of diglycolamide (DGA) molecules has been investigated. This study examined three prototypical molecules with differences in their aliphatic chain architecture: N,N,N′,N′-tetra(n-octyl)diglycolamide (TODGA), N,N,N′,N′-tetra(2-ethylhexyl)diglycolamide (T2EHDGA), and N,N′-dimethyl-N,N′-dioctyldiglycolamide (DMDODGA). Rate coefficients and activation parameters are reported for the reactivity of each DGA with the solvated electron (e solv − ) and the corresponding dodecane radical cation (RH˙ + ) over the temperature range of 10.0 to 44.1 °C. These measurements indicate that DMDODGA is the most chemically reactive with both transient radicals, which may be attributed to this molecule's more accessible backbone. Complementary gamma dose accumulation studies (≤ 600 kGy) under envisioned process conditions—50 mM DGA in n-dodecane solvent—afforded dose constants for the loss of DGA of d = (3.41 ± 0.07) × 10 −3 , (4.19 ± 0.09) × 10 −3 , and (4.65 ± 0.09) × 10 −3 kGy −1 for T2EHDGA, DMDODGA, and TODGA, respectively. These dose constants indicate that varying DGA architecture affords subtle differences in chemical reactivity, leading to varying rates of radiolytic degradation under envisioned actinide–lanthanide separation conditions. However, more ambitious DGA frameworks, such as modifying the backbone, branching of the aliphatic chains, and/or changing the size of the chain may be required for larger gains in radiolytic longevity while optimizing actinide–lanthanide selectivity.

Arrhenius parameters↗
DOE OSTI2022

Multiscale Evaluation of Acetohydroxamic Acid (AHA) Radiolysis Under Used Nuclear Fuel Reprocessing Solvent System Conditions

Acetohydroxamic acid (AHA) has been proposed as an alternative agent for the selective separation of plutonium and neptunium from co-extracted uranium during the reprocessing of used nuclear fuel. However, the fundamental radiolytic behavior of this molecule under envisioned process conditions – i.e., acidic biphasic solvent systems – is not sufficiently understood to support process applications. Here we present a systematic irradiation study (steady-state gamma and time-resolved pulsed electron) into the radiolytic integrity of AHA and formation of degradation products in aqueous nitric acid (HNO3) solutions (0.2 M) in presence and absence of an organic phase, comprising current (tri-butyl phosphate - TBP) and future (N,N-di-(2-ethylhexyl)butyramide - DEHBA and di-2-ethylhexylisobutyramide - DEHiBA) reprocessing ligands dissolved in n-dodecane diluent. Experimental data are complimented by predictive multiscale model calculations for the elucidation of underpinning mechanisms.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2021

A control oriented comprehensive degradation model for battery energy storage system life prediction

In order to ensure that stationary battery energy storage systems (BESSs) provide reliable energy buffering, both for power quality and economic purposes, the degradation must be considered. Cell degradation involves various side reactions and is highly dependent on its operating conditions. To accurately track cell degradation and predict its impact on battery behavior, a comprehensive physics-based degradation model based on an electrolyte phase-enhanced single particle (SP) model is developed. Key degradation physics, namely solid electrolyte interphase (SEI) layer formation and growth, Li plating on the graphite anode, and Mn dissolution on cathode of nickel-cobalt-manganese oxide (NMC622) are considered. The model is validated against experimental capacity data. The results reveal that the deposition rate of both SEI layer and Li metal increase as the charge voltage increases. At the cathode side, the solvent oxidation rate determines the Mn dissolution rate. As a result, the volume fraction of NMC622 in the cathode continually decreases at a gradually increasing rate.

25 ENERGY STORAGE↗
DOE OSTI2023

Fluorinated High-Voltage Electrolytes To Stabilize Nickel-Rich Lithium Batteries

As state-of-the-art (SOA) lithium-ion (Li-ion) batteries approach their specific energy limit (~250 Wh kg -1 ), layer-structured, nickel-rich (Ni-rich) lithium transition metal oxide-based cathode materials, e. g., LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811), have attracted great interest owing to their practical high specific capacities (>200 mAhg -1 ). Coupled with their high average discharge voltages (~4 V vs Li/Li + ), Ni-rich cathode-based lithium batteries possess a great potential to achieve much higher specific energies (>350 Wh kg -1 at the cell level) than the SOA Li-ion counterparts. In addition, Ni-rich oxides are low-cost battery cathode materials due to their low cobalt contents. However, Ni-rich cathode-based lithium batteries suffer quick capacity degradations upon cycling, particularly at high upper cutoff voltages (e.g., ≥= 4.5 V vs Li/Li + ), due to crystal structure changes of the active cathode materials and parasitic side reactions at the electrolyte/electrode interfaces. In this study, a fluorinated-solvent-based, high-voltage stable electrolyte (HVE), i.e., 1 M Li bis(trifluoromethanesulfonyl)imide (LiTFSI) in fluoroethylene carbonate (FEC), bis(2,2,2-trifluoroethyl) carbonate (FDEC), and methyl (2,2,2-trifluoroethyl) carbonate (FEMC) with Li difluoro(oxalate)borate (LiDFOB) additive, was formulated and evaluated in Li/NMC811 battery cells. Further, to the best of our knowledge, this class of electrolyte has not been investigated for Ni-rich cathode-based lithium batteries. Li/NMC811 cells with HVE exhibited a superior long-term cycle performance stability, maintaining ~80% capacity after ~500 cycles at a high cutoff voltage of 4.5 V (vs Li/Li + ) than a baseline carbonate-solvent-based electrolyte (BE). The superior cycle stability of the Li/NMC811 cells is attributed to the inherently high-voltage stability of HVE, supported by the physical and electrochemical analyses. This conclusion is supported by our density functional theory (DFT) modeling where HVE shows a less tendency of deprotonation/oxidation than BE, leading to the observed cycle stability. The findings in this study are important to help tackle the technical challenges facing Ni-rich cathode-based lithium batteries to realize their high energy density potentials with a long cycle life.

25 ENERGY STORAGE↗
DOE OSTI2021

LX-17 Thermal Decomposition-Characterization of Solid Residues from Cook-Off in a Small-Scale Vessel Under Confinement

Concerns surround whether insensitive (or any) energetic materials are more dangerous to handle when exposed to abnormal thermal environments. This study characterizes the residual material remaining after LX-17 (92.5 % 1,3,5-triamino 2,4,6-trinitro benzene (TATB) and 7.5 % Kel-F) is exposed to various thermal environments in a sealed small-scale vessel cook-off test reactor (heated at 0.1 to 100 °C/min until the reactor opened at 3000 psi (20.7 MPa)). Previous work has shown no additional sensitivity of these residues as evaluated by small-scale safety analysis, but characterization on the molecular scale indicates the TATB is transformed to more reactive compounds as well as the residue could be precursors to toxic gases. The solids and chars were characterized by various analytical methods. Heat-flow measurements indicated exothermic release is due to a mixture of residual TATB and related decomposition products (which may be more energetic). The N/C and O/N ratios indicated a material much more degraded than TATB. Primarily, the solids were a network of amorphous C inter-dispersed with N and O. Types of bonding include C–C, C–N, N–H, N–C, N=C, N≡C, C–O=, and –OH. Solvent extracts of the solids showed TATB decomposition intermediates benzo-furazans and benzo-furoxans, substituted TATB (mono-nitroso, hydroxyl, and chlorinated) along with several unidentified smaller molecules. These results indicate thermal treatment produces an amorphous carbon residue with heteroatoms incorporated through differing functionality, varying depending upon the thermal severity of exposure. These structures also could further decompose producing toxic light gases (such as cyanide).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Solvation-guided inhibition of manganese dissolution of lithium- and manganese- rich cathode via cyclic carbonate molecular engineering

Lithium and manganese-rich (LMR) layered oxides represent a leading class of high-energy cathode materials, but their practical realization is fundamentally limited by severe manganese (Mn) dissolution, a process that triggers structural degradation and rapid capacity fade. While mitigation efforts have predominantly focused on interfacial engineering, the intrinsic contribution of bulk electrolyte solvation to this degradation pathway remains largely unexplored, primarily due to the difficulty of deconvolving its effects from concurrent cathode-electrolyte interphase (CEI) formation. Here, we report an experimental design to isolate the role of solvation. We systematically varied the electrolyte solvent solvation power by substituting the strongly coordinating ethylene carbonate (EC) with its weaker coordinating fluorinated derivatives, fluoroethylene carbonate (FEC) and trans-4,5-Difluoro-1,3-dioxolan-2-one (DFEC), while maintaining a consistent interfacial chemistry. Remarkably, the electrolyte formulated with the weakest solvent, DFEC, exhibits superior cycling stability, suppressing Mn dissolution by up to 63% relative to the conventional EC-based system. Post-mortem analysis unequivocally attributes this performance enhancement to the preservation of the LMR cathode's structural integrity, a direct consequence of mitigated Mn dissolution. This work provides conclusive evidence that modulating bulk electrolyte solvation is a potent and direct strategy for stabilizing LMR cathodes, establishing a vital design principle for next-generation battery systems.

25 ENERGY STORAGE↗
DOE OSTI2022

Emissions mitigation technology for advanced water-lean solvent-based CO 2 capture processes

This technical final report submitted to DOE/NETL presents all the research activities performed during the entirety of DE-FE0031660 project-Emissions Mitigation Technology for Advanced Water-Lean Solvent-Based CO 2 Capture Processes which spans from October 2018 through March 2022. RTI International has been conducting studies from fundamental and operational aspects to reduce the overall amine emissions from the advanced Water-Lean Solvent (WLS) systems, specifically RTI’s Non-Aqueous Solvent (NAS). This technical final report will highlight the key findings from project which align closely to the project objectives which are: Identify the contribution of vapor loss, entrainment, and aerosols to the overall emissions of water-lean systems; Determine the significance of CO 2 capture system operating parameters to the amine emissions; Develop an emissions model based on critical operating parameters; Evaluate the effectiveness of emissions mitigation devices to reduce the amine emissions to <1 ppm under flue coal-fired flue gas; and, Determine the contribution of the ECTs to the overall CO 2 capture cost. The following are the key findings based on numerous tests using both lab-scale setups and parametric testing performed at RTI’s Bench-scale Gas Absorption System (BsGAS). During the BP1, the aerosol generation system and monitoring equipment were installed at BsGAS to produce and determine the aerosol characteristics during the NAS CO 2 capture process. The aerosol produced by this setup produced aerosols with the peak diameter and concentration of 50 micron and 1.2E10 7 cm -3 , respectively. These particle sizes and concentrations are matched to those observed in the actual coal-fired power plant flue gases and expected to be found at the absorber inlet of the CO 2 capture system. Over 1,300 hours of parametric testing have been conducted to evaluate the impact of the aerosols and operating conditions during the CO 2 capture with NAS on the overall amine emissions in the treated flue gas. At the worse condition tested, the presence of the aerosols in the flue gas could increase the overall emissions by 10X compared to the baseline emissions from NAS’s vapor pressure. CO 2 capture rate was found to be a main factor impacting the overall emissions as well as aerosol size and concentrations in the absorber off-gas. The higher CO 2 capture rate, the higher amine emissions in the treated gas. The temperature difference between the temperature bulge seen in the absorber and the water wash temperature also impacts the particle growth where the larger the temperature difference, the more amine emissions from aerosols in the treated gas. The majority of the aerosols did not grow substantially in the system, and the particle concentrations remained nearly constant between the absorber inlet and wash outlet. Only a small portion of the particles were found to grow significantly. The high efficiency demister with mesh size of 5-10 micron can be installed to remove a portion of the aerosols from the gas stream leaving the water wash. Overall, these results from parametric testing have established the emission baseline and validate our assumption on the need of emission control technologies (ECT) in order to minimize the emissions from the baseline NAS CO 2 capture process. Over 2,000 of BsGAS operating hours was used to investigate a handful of process improvements which led to a selection of the vital few changes that effectively control the amine emissions. These process improvements are lime-coated-filters for absorber gas inlet, advanced demister at the top of the absorber, a second water wash with amine recovery unit were designed, installed, and tested at BsGAS at the end of BP1. The result showed that the NAS CO 2 capture process with these additional emission control devices could lower the amine emission in the treated gas to about 1 ppm using a simulated coal-fire flue gas stream. The main contributor in lowering the amine emission came from the second water wash with amine recovery unit where the amine concentration in the scrubbing water was kept below 2 wt% through a continuous amine removal via an adsorbent bed, resulting in a low amine vapor pressure. The adsorbent bed was regenerated via a direct steam regeneration and the recover amine was returned to the absorber to minimize wastewater and makeup amine. A flue gas generation system was designed and installed during the first half of BP2 to support the emission testing using a real coal-derived flue gas. The system is capable of generating both coal- and natural gas- derived flue gases with the composition of the gaseous species highly resemble to that of the power plant flue gases. The particulates detected in the coal-derived flue gas showed the mean diameter of 1 micron. The CO 2 capture operating was then proceed using the real coal-derived flue gas where the amine emission was controlled to be about 0-3 ppm for the total run time of about 200 hours. Similar testing was conducted with natural gas-derived flue gas and the result showed a highly amine emission of 30 ppm under the total run time of 200 hours. The Principal Component Analysis (PCA) and the Partial Least Squares Projection to Latent Structures (PLS) techniques were applied to the parametric testing data to derive a multivariate statistical model. The model was validated and trained with half of the data collected, and the predictive ability of the model was evaluated using the remaining half of the data. The resulting empirical model was capable of predicting the overall emissions from the NAS process without the ECTs with ±15% accuracy (average absolute deviation, AAD) in BP1. As more emission data were obtained under the real coal-flue gas in the BP2, the model incorporated these new set of data to reflect the final process configuration, operating parameters, and amine emission. This results in the updated empirical model predicting the amine emission from the NAS CO 2 capture process with 84% goodness-of-fit (R 2 ), 85% predictability (Q 2 ), and 15% AAD. The study evaluates the use of RTI’s Non-Aqueous Solvent technology for 90% CO 2 capture from a net 650 MWe pulverized coal power plant, downstream of the flue-gas desulfurization unit. The captured CO 2 has a purity of > 95% CO 2 , and is dried, compressed to 15.3 MPa (2,215 psia), ready for sequestration. The analysis uses Case B12B from the DOE Baseline study on Bituminous Coal, Revision 4 where the Cansolv CO 2 capture plant is replaced by the RTI CO 2 Capture plant. The CO 2 capture plant has been sized to capture >90% CO 2 from flue gas derived from a net 650 MWe supercritical pulverized coal power plant. The CO 2 capture plant is equipped with emission control technologies that limits the amine emissions to < 1 ppm. Two different cases were evaluated for the technoeconomic study. The key difference between the two cases is the regenerator pressure. In Case 1, the regenerator operates at 0.195 MPa (28.3 psia), whereas in Case 2, the regenerator pressure is 0.44 MPa (64 psia) thus removing the need for the first stage of compression of the eight-stage compression train. Results from the TEA are compared against the DOE reference cases for SCPC plant with and without CO 2 Capture (Case B12A and Case B12B of the DOE Baseline study, respectively). Case 2 with CO 2 regeneration at higher pressure results in the lower cost of CO 2 capture. The total capital cost of the capture process has been estimated using 2018 dollars in Aspen Process Economic Analyzer and was estimated to be $579 MM. The capture plant operation leads to a total parasitic power loss rate of 96 MWe, resulting in a decrease in pulverized coal power plant efficiency of 7.8% points. The resulting cost of electric power increases from 64.4 mills/kWh, for no capture, to 97.5 mills/kWh, with 90% capture, an increase of 51% in the COE. The cost of capturing 90% CO 2 was estimated to be $38.2/tonne-CO 2 , and meets the DOE target of $40/t-CO 2 . Emission control technologies (ECT) investigated in this project includes a second water wash with use of activated carbon beds for removal of amine from the wash water prior to recirculation in the water wash. These ECT allow operation of the CO 2 capture plant with < 1 ppm amine emissions with the treated flue gas and contributes to $2.4/t-CO 2 captured. Amine emissions derived from thermal and oxidative degradations were investigated under this project along with the emissions derived from aerosols for the NAS system. The thermally degraded of the lean NAS showed less than 4% decreased of the original total amine content in the NAS at 150 °C while the result obtained at 120 °C showed no drop in total amine content, suggesting that thermal degradation of the NAS is minimal. These results also suggested that the thermally degraded species are not likely formed and contributed to the emissions due to the low regeneration temperature of the NAS at 90-105 °C. The oxidative degradation, on the other hand, could become problematic as some of these oxidative degraded species were observed during the NAS-5 testing at National Carbon Capture Center (NCCC) and SINTEF in our previous project. The rapid screening of selected inhibitors suggested that oxidative degradation of NAS can be suppressed using thiol containing compounds in amounts of at least 1 mol%. The detailed mechanistic degradation pathway was conceived for a specific amine used in NAS formulation during BP2. he reduction of the nitrosamines caused by the NO x present in the flue gas was also examined. The study suggested that the thermo-chemical treatment of the NAS solvent would be a more effective and economically viable compared to removing NO x at the DCC.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2025

Double-Crucible Vertical Bridgman Technique for Stoichiometry-Controlled Chalcogenide Crystal Growth

Precise stoichiometry control in single-crystal growth is essential for both technological applications and fundamental research. However, conventional growth methods often face challenges such as non-stoichiometry, compositional gradients, and phase impurities, particularly in non-congruent melting systems. Even in congruent melting systems like Bi₂Se₃, deviations from the ideal stoichiometric composition can lead to significant property degradation, such as excessive bulk conductivity, which limits its topological applications. In this study, we introduce the double-crucible vertical Bridgman (DCVB) method, a novel approach that enhances stoichiometry control through the combined use of continuous source material feeding, traveling-solvent growth, and liquid encapsulation, which suppresses volatile element loss under high pressure. Using Bi₂Se₃ as a model system, we demonstrate that crystals grown via DCVB exhibit enhanced stoichiometric control, significantly reducing defect density and achieving much lower carrier concentrations compared to those produced by conventional Bridgman techniques. Moreover, the continuous feeding of source material enables the growth of large crystals. As a result, this approach presents a promising strategy for synthesizing high-quality, large-scale crystals, particularly for metal chalcogenides and pnictides that exhibit challenging non-congruent melting behaviors.

Crystal structure↗
DOE OSTI2022

Sulfone-based electrolytes for high energy density lithium-ion batteries

Here, in this work, localized high concentration electrolytes (LHCEs) based on tetramethylene sulfone (TMS) were designed. Similar to LHCEs based on other solvents, TMS-based LHCEs can achieve excellent compatibility with high energy density lithium ion batteries (LIBs) when combined with a proper additive. By comparing LHCEs based on different solvents and additives, it was revealed that the unique solvation structure of LHCEs facilitates the synergetic decomposition of anion, solvent and additive in the solid electrolyte interphase (SEI) formation. Proper combinations of the three constituents of the solvation sheaths in LHCEs can promote the formation of highly effective SEI on graphite negative electrode. The absence of LiPF 6 in LHCEs also suppresses the degradation of positive electrode materials in LIBs. The superior interphasial properties of LHCEs is the key to realizing the long lifespan of high energy density LIBs.

25 ENERGY STORAGE↗
DOE OSTI2026

Effects of Synthesis Conditions on the Structure and Conductivity of Hydrogen-Substituted Graphdiyne

This study investigates how synthesis conditions influence the structure and conductivity of hydrogen-substituted graphdiyne (HsGDY). By varying the reaction temperature and solvent, we find that small changes in conditions markedly affect triple-bond retention and electronic continuity. Solid-state 13 C NMR and Raman spectroscopy reveal that elevated temperatures drive alkyne loss and partial graphitization, with N,N-dimethylformamide (DMF) promoting faster degradation than pyridine. The resulting decline in alkyne content directly correlates with reduced conductivity, indicating that preserving conjugation is essential for charge transport. These findings clarify how the synthetic environment governs the structural and electronic evolution of graphdiyne frameworks, providing insight into the controlled preparation of conjugated carbon networks.

alkyne retention↗