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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 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Catalytic Steam and Partial Oxidation Reforming of Liquid Fuels for Application in Improving the Efficiency of Internal Combustion Engines

Here, this study investigated the potential for catalytically reforming liquid fuels in a simulated exhaust gas recirculation (EGR) mixture loop for the purpose of generating reformate that could be used to increase stoichiometric combustion engine efficiency. The experiments were performed on a simulated exhaust flow reactor using a Rh/Al 2 O 3 reformer catalyst, and the fuels evaluated included iso-octane, ethanol, and gasoline. Both steam reforming and partial oxidation reforming were examined as routes for the production of reformate. Steam reforming was determined to be an ineffective option for reforming in an EGR loop, because of the high exhaust temperatures (in excess of 700 °C) required to produce adequate concentrations of reformate, regardless of fuel. However, partial oxidation reforming is capable of producing hydrogen concentrations as high as 10%–16%, depending on fuel and operating conditions in the simulated EGR gas mixture. Meanwhile, measurements of total fuel enthalpy retention were shown to have favorable energetics under a range of conditions, although a tradeoff between fuel enthalpy retention and reformate production was observed. Of the three fuels evaluated, iso-octane exhibited the best overall performance, followed by ethanol and then gasoline. Overall, it was found that partial oxidation reforming of liquid fuels in a simulated EGR mixture over the Rh/Al 2 O 3 catalyst demonstrated sufficiently high reformate yields and favorable energetics to warrant further evaluation in the EGR system of a stoichiometric combustion engine.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2018

Screening Fuels for Autoignition with Small-Volume Experiments and Gaussian Process Classification

Partially reacting candidate fuels under highly dilute conditions across a range of temperatures provides a means to classify the candidates based on traditional ignition characteristics using much lower quantities (sub-mL) than the full octane tests. Using a classifier based on a Gaussian Process model, synthetic species profiles obtained by plug flow reactor simulations at seven temperatures are used to demonstrate that the configuration can be used to classify 95% of the samples correctly for autoignition sensitivity exceeding a threshold (S = 8) and 100%of the samples correctly for research octane number exceeding a threshold (RON = 90). Molecular beam mass spectrometry (MBMS) experimental data at four temperatures is then used as the model input in a real-world test. Despite the nontrivial relationship between the MBMS measurements and speciation as well as experimental noise it is still possible to classify 95% of the samples correctly for RON and 85% of the samples correctly for S in a 'leave-one-out' cross validation exercise. The test data set consists of 45 fuels and includes a variety of primary reference fuels, ethanol blends and other oxygenates.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2018

Measurement of Heat of Vaporization for Research Gasolines and Ethanol Blends by DSC/TGA

The heat of vaporization (HOV) is a relatively poorly studied fuel property that can be related to a fuel's evaporation characteristics and knock resistance and, therefore, the emissions and efficiency of direct-injection spark-ignition engines. Methods for measuring the HOV of complex gasoline mixtures and blends of gasoline with ethanol and other oxygenates require additional development. Recently, we described a differential scanning calorimetry/thermogravimetric (DSC/TGA) method to perform HOV measurements. Herein we describe a detailed investigation of factors affecting the precision and accuracy of the DSC/TGA method and examine enthalpy evolution and mass loss rate for research gasolines as a function of fraction evaporated. Examination of n-hexane evaporation using several DSC/TGA pan/lid configurations showed that initial sample loss can be reduced using a well-fitting pinhole lid on the sample pan, which reduces the evaporation rate during the balance of the experiment. However, additional experiments with research gasolines revealed that tight lid placement on the pans is not always achieved. Nevertheless, accurate total HOV measurements, with less than 10% initial sample loss, could be achieved for low volatility gasolines regardless of lid placement. A higher mass loss might be expected for higher vapor pressure (wintertime) gasolines. Because of variations in pan lids and their placement and their significant impact on results, quantitative comparisons between different samples of mass loss rate and heat flow curves versus time or fraction evaporated are not yet possible. However, features in the mass loss rate and heat flow curves are reproducible. Furthermore, results show that ethanol-gasoline blend evaporation is highly influenced by the formation of near-azeotropic mixtures of ethanol and specific gasoline components, causing a flattening of the mass and heat curves, with a sharp evaporation rate reduction after the ethanol is evaporated.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2020

Well-to-Wheels Analysis of Zero-Emission Plug-In Battery Electric Vehicle Technology for Medium- and Heavy-Duty Trucks

Conventional diesel medium- and heavy-duty vehicles (MHDVs) create large amount of air emissions. With the advancement in technology and reduction in the cost of batteries, plug-in battery electric vehicles (BEVs) are increasingly attractive options for improving energy efficiency and reducing air emissions of MHDVs. In this paper, we compared the well-to-wheels (WTW) greenhouse gases (GHGs) and criteria air pollutant emissions of MHD BEVs with their conventional diesel counterparts across weight classes and vocations. We expanded the Greenhouse gases, Regulated Emissions, and Energy use in Technologies (GREET) model to conduct the WTW analysis of MHDVs. The fuel economy for a wide range of MHDV weight classes and vocations, over various driving cycles, was evaluated using a high-fidelity vehicle dynamic simulation software (Autonomie). The environmental impacts of MHD BEVs are sensitive to the source of electricity used to recharge their batteries. The WTW results show that MHD BEVs significantly improve environmental sustainability of MHDVs by providing deep reductions in WTW GHGs, nitrogen oxides, volatile organic compounds, and carbon monoxide emissions, compared to conventional diesel counterparts. Increasing shares of renewable and natural gas technologies in future national and regional electricity generation are expected to reduce WTW particulate matters and sulfur oxide emissions for further improvement of the environmental performance of MHD BEVs.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2015

Energy Impacts of Wide Band Gap Semiconductors in U.S. Light-Duty Electric Vehicle Fleet

Silicon carbide and gallium nitride, two leading wide band gap semiconductors with significant potential in electric vehicle power electronics, are examined from a life cycle energy perspective and compared with incumbent silicon in U.S. light-duty electric vehicle fleet. Cradle-to-gate, silicon carbide is estimated to require more than twice the energy as silicon. However, the magnitude of vehicle use phase fuel savings potential is comparatively several orders of magnitude higher than the marginal increase in cradle-to-gate energy. Gallium nitride cradle-to-gate energy requirements are estimated to be similar to silicon, with use phase savings potential similar to or exceeding that of silicon carbide. Potential energy reductions in the United States vehicle fleet are examined through several scenarios that consider the market adoption potential of electric vehicles themselves, as well as the market adoption potential of wide band gap semiconductors in electric vehicles. For the 2015–2050 time frame, cumulative energy savings associated with the deployment of wide band gap semiconductors are estimated to range from 2–20 billion GJ depending on market adoption dynamics.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Life Cycle Assessment of Vehicle Lightweighting: A Physics-Based Model To Estimate Use-Phase Fuel Consumption of Electrified Vehicles

Assessing the life-cycle benefits of vehicle lightweighting requires a quantitative description of mass-induced fuel consumption (MIF) and fuel reduction values (FRVs). We have extended our physics-based model of MIF and FRVs for internal combustion engine vehicles (ICEVs) to electrified vehicles (EVs) including hybrid electric vehicles (HEVs), plug-in hybrid electric vehicles (PHEVs), and battery electric vehicles (BEVs). We illustrate the utility of the model by calculating MIFs and FRVs for 37 EVs and 13 ICEVs. BEVs have much smaller MIF and FRVs, both in the range 0.04-0.07 L e /(100 km 100 kg), than those for ICEVs which are in the ranges 0.19-0.32 and 0.16-0.22 L/(100 km 100 kg), respectively. The MIF and FRVs for HEVs and PHEVs mostly lie between those for ICEVs and BEVs. Powertrain resizing increases the FRVs for ICEVs, HEVs and PHEVs. Lightweighting EVs is less effective in reducing greenhouse gas emissions than lightweighting ICEVs, however the benefits differ substantially for different vehicle models. The physics-based approach outlined here enables model specific assessments for ICEVs, HEVs, PHEVs, and BEVs required to determine the optimal strategy for maximizing the life-cycle benefits of lightweighting the light-duty vehicle fleet.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2019

Co-optimization of Heavy-Duty Fuels and Engines: Cost Benefit Analysis and Implications

Heavy-duty vehicles require expensive after treatment systems for control of emissions such as particulate matter (PM) and nitrogen oxides (NOx) to comply with stringent emission standards. Reduced engine-out emissions could potentially alleviate the emission control burden, and thus bring about reductions in the cost associated with after treatment systems, which translates into savings in vehicle ownership. This study evaluates potential reductions in manufacturing and operating costs of redesigned emission after treatment systems of line-haul heavy-duty diesel vehicles (HDDVs) with reduced engine-out emissions brought about by co-optimized fuel and engine technologies. Three emissions reduction cases representing conservative, medium, and optimistic engine-out emission reduction benefits are analyzed, compared to a reference case: the total costs of after treatment systems (TCA) of the three cases are reduced to 11,400(1.63 cents/km), 9,100 (1.30 cents/km), and 8,800 (1.26 cents/km), respectively, compared to 12,000 (1.71 cents/km) for the reference case. The largest potential reductions result from reduced diesel exhaust fluid (DEF) usage due to lower NOx emissions. Downsizing after treatment devices is not likely, because the sizes of devices are dependent on not only engine-out emissions, but also other factors such as engine displacement. As a result, sensitivity analysis indicates that the price and usage of DEF have the largest impacts on TCA reduction.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2020

Investigating the Chemical Reactivity of Lithium Silicate Model SEI Layers

Silicon anodes suffer from an unstable solid electrolyte interphase (SEI) layer that contributes to undesirable capacity fade with cycling. A key part to addressing this unstable SEI formation is to examine how certain components of the SEI react with the electrolyte over time. One SEI component that has not been thoroughly studied in the context of the chemical reactivity against the electrolyte is lithiated silicate. Four model silicate thin films with increasing lithium content were deposited by radio frequency (RF) magnetron sputtering to study how the lithiation of the native oxide on a silicon anode affects the chemical stability of the anode surface. SiO2, Li2Si2O5, Li2SiO3, and Li3SiOx films were exposed to 1.2 M LiPF6 in the 3:7 wt% ethylene carbonate/ethyl methyl carbonate (EC/EMC) electrolyte for periods of time that are representative of the amount of time it takes to undergo cell formations. Soaked samples were rinsed, dried, and characterized by a combination of attenuated total reflectance-infrared spectroscopy (ATR-IR), focused ion beam-secondary electron microscopy (FIB-SEM), and X-ray photoelectron spectroscopy (XPS) depth profiling. It was found that the rate of the decrease in film thickness of the silicates exposed to the electrolyte over time increases as a function of the lithium content in the thin film. This reaction involves HF etching and LiPF6 salt degradation leading to silicate loss and fluorination throughout the bulk. Understanding this chemical instability is critical to determining the overall mechanism of SEI degradation over time.

ADVANCED PROPULSION SYSTEMS,ENERGY STORAGE↗
DOE OSTI2022

Accelerated Degradation in a Quasi-Single-Crystalline Layered Oxide Cathode for Lithium-Ion Batteries Caused by Residual Grain Boundaries

The rapidly growing demand of electrical vehicle (EV) requires high-energy-density lithium-ion batteries (LIBs) with excellent cycling stability and safety performance. However, conventional polycrystalline high-Ni cathodes severely suffer from intrinsic chemo-mechanical degradation and fast capacity fade. The emerging single-crystallization strategy offers a promising pathway to improve the chemo-mechanical stability, however, the single-crystallinity of the cathode is not always guaranteed and residual grain boundaries (GBs) could persist in nonideal synthesis conditions, leading to the formation of ‘quasi’ single-crystalline (QSC) cathodes. So far, there is a lack of understanding of the influence of these residual GBs on the electrochemical performance and structural stability. Herein, we investigate the degradation pathway of a QSC high-Ni cathode through transmission electron microscopy and X-ray techniques. The residual GBs caused by insufficient calcination time, dramatically exacerbate the cathode’s chemo-mechanical instability and cycling performance. Our work offers important guidance for the next-generation cathodes for long-life LIBs.

25 ENERGY STORAGE↗
DOE OSTI2022

Impacts of Solvent Washing on the Electrochemical Remediation of Commercial End-of-Life Cathodes

Changes to surface structure and chemistry occurring throughout the functional lifetime of lithium-ion batteries (LIBs) may impact the effectiveness of end-of-life rejuvenation methods. Solvent washing prior to electrochemical relithiation is shown to both increase relithiation efficacy and beneficially alter the interfacial chemistry of heavily degraded industrial cathode material. Four common solvents (acetone, diethyl carbonate, isopropyl alcohol, propylene carbonate) are employed to investigate the role of varying physicochemical solvent properties on the mechanism of capacity recovery. Electrochemical (dQ/dV, EIS), structural (XRD), and chemical (SPME-GC-MS) analysis techniques are employed to comprehensively analyze solvent-cathode interactions. Highly nucleophilic solvents (acetone, DEC) are found to reduce cathode charge-transfer impedance and enable stable impedance growth throughout subsequent cycling. The use of nucleophilic solvents under mechanically aggressive washing conditions may also enable the reintroduction of bulk lattice oxygen, thereby restoring anionic redox capacity. Further, the four solvents are found to selectively remove a subset of surface species from the aged cathode material, including residual electrolyte, additives, and electrolyte-additive reaction products, which are qualitatively analyzed. Surface species removal by each solvent is correlated with the electrochemical performance of the correspondingly washed cathode, highlighting the importance of an optimized washing protocol to effective remediation in the context of direct LIB recycling. For the material under study, the use of a simple acetone washing protocol prior to electrochemical relithiation enables up to 174% capacity recovery relative to unwashed/relithiated black mass.

ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2021

Fast-Charging Aging Considerations: Incorporation and Alignment of Cell Design and Material Degradation Pathways

Fast charging of batteries for electric vehicles is seen as one of the most direct ways to enhance adoption. Currently, fast charging is limited by increased cell aging, which is primarily driven by Li plating and degradation of cathode materials. Here, using combined sets of experimental and computational analysis and a suite of different charge protocols, we begin to examine the interplay between failure mode, cell designs, and ultimately aging mechanisms. Slight variation in cell design and the subsequent impacts that charge protocols have on aging can create distinct cell-to-cell variation. As little as 2% difference in porosity change at the cell negative electrode during cycling due to early Li metal plating has been found to alter the aging pathway and either accelerate or inhibit the loss due to Li plating.

25 ENERGY STORAGE↗
DOE OSTI2019

Spatial Molecular Layer Deposition of Ultrathin Polyamide To Stabilize Silicon Anodes in Lithium-Ion Batteries

Cycling stability is central to implementing silicon (Si) anodes in next-generation high-energy lithium-ion batteries. However, challenges remain due to the lack of effective strategies to enhance the structural integrity of the anode during electrochemical cycling. Here, we develop a nanoscale polyamide coating, using spatial molecular layer deposition (MLD) of m-phenylenediamine and trimesoyl chloride precursors, to preserve the structural integrity of Si anodes. Poly(acrylic acid) (PAA) has been widely used in Si-based anodes as a binding agent due to its effective binding interactions with Si particles. However, the structural integrity of the anode is compromised by thermochemical decomposition of the poly(acrylic acid) binder, which can occur during electrode drying or during electrochemical cycling. Decomposition causes a 62% decrease in the elastic modulus of the Si anode, as measured by nanoindentation in electrolyte-soaked conditions. This study shows that an ultrathin polyamide coating counteracts this structural degradation, increases the elastic modulus of the degraded anode by 345%, and improves cohesion. Electrochemical analysis of polyamide-coated anodes reveals a film thickness dependence in cycling behavior. High overpotentials and fast capacity fading are observed for Si anodes with a 15 nm coating, whereas Si anodes with a 0.5 nm coating demonstrate stable cycling over 150 cycles with a capacity >1400 mAh g-1. Our findings identify polyamide as an effective electrode coating material to enhance structural integrity, leading to excellent cyclability with higher capacity retention. Furthermore, the use of the spatial MLD approach to deposit the coating enables short deposition time and a facile route to scale-up.

25 ENERGY STORAGE↗
DOE OSTI2023

Polymer Architecture-Induced Trade-off between Conductivities and Transference Numbers in Salt-Doped Polymeric Ionic Liquids

Recent experiments have demonstrated that polymeric ionic liquids that share the same cation and anion but possess different architectures can exhibit markedly different conductivity and transference number characteristics when doped with lithium salt. In this study, we used atomistic molecular simulations on polymer chemistries inspired by the experiments to probe the mechanistic origins underlying the competition between conductivity and transference numbers. Our results indicate that the architecture of the polycationic ionic liquid plays a subtle but crucial role in modulating the anion–cation interactions, especially their dynamical coordination characteristics. Chemistries leading to longer-lived anion–cation coordinations relative to lithium–anion coordinations lead to lower conductivities and higher transference numbers. Furthermore, our results suggest that higher conductivities are accompanied by lower transference numbers and vice versa, revealing that alternative approaches may need to be considered to break this trade-off in salt-doped polyILs.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2026

Development of Machine-Learned Interatomic Potentials to Predict Structure, Transport, and Reactivity in Platinum-Based Fuel Cells

Machine-learned interatomic potentials (MLIPs) have rapidly progressed in accuracy, speed, and data efficiency in recent years. However, training robust MLIPs in multicomponent systems remains a challenge. In this work, we train an MLIP to describe hydrated Nafion ionomers and platinum catalysts, which are important components of fuel cells, by constructing a diverse training set to describe the bulk polymer and interfacial catalyst–polymer interactions well. We use our trained MLIP to study the properties of the platinum–Nafion system, including polymer structure, proton mobility in a bulk Nafion polymer and near a platinum-Nafion interface, and reactions near and far from the interface, finding excellent results for structure and reactions contained within our training set. Transport seems to be well described, with both vehicular transport and Grotthuss hopping captured, although converged calculations of diffusivities were not computed because they require calculations of tens of nanoseconds that are challenging with current state-of-the-art MLIPs. The combined insights that this model provides can be leveraged to optimize fuel cell performance, and the approach can be applied to other chemical processes and devices where structure, transport, and reactivity all contribute to the overall observed performance.

33 ADVANCED PROPULSION SYSTEMS↗