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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Techno-economic and life cycle analyses for a supercritical biodiesel production process from waste cooking oil for a plant located in the Midwest United States

Existing literature lacks detailed techno-economic and environmental life cycle analyses (TEA-LCA) focused on supercritical biodiesel production pathways produced via waste products. Therefore, in this work, the TEA-LCA was conducted to generate supercritical biodiesel from waste cooking oil for plants located in the Midwest region of USA having annual production capacities of 10,600 and 128,000 t using Aspen Plus and GREET softwares. Here, two plant production capacities were chosen to capture the economies of scale impact on biodiesel manufacture cost. In the supercritical process, methanol and propane were used as a cosolvent to synthesize biodiesel from waste cooking oil (WCO) at 280 °C and 128 bar at a residence time of 8.4 min and a WCO conversion rate of 97%. Economic analysis revealed that the supercritical process was an economically attractive pathway with a 2-year payback period for the 10,600 t/year capacity along with a break-even selling price of $\$$ 2.42/gal of diesel. In case of the larger plant (128,000 t/year capacity), the payback period and the breakeven selling price were considerably lower at values of 0.4 years and $1.31/gal of diesel, respectively, due to economies of scale impact. The generated biodiesel from supercritical process for the both the plant capacities met European (EN14214) and US (ASTM D6751) fuel quality standards while the obtained commercially valuable side product, i.e., glycerol, adhered to a pharmaceutical grade of 99.7%. Cradle to gate life cycle analysis using GREET revealed that supercritical process possessed 17% lower CO2 emissions than alkali-catalyzed process and 4% lower CO2 emissions than the conventional diesel production process. Other biodiesel production pathways in the literature were also compared to the results of the TEA-LCA of supercritical biodiesel production pathway.

Biodiesel production↗
DOE OSTI2025

Characterization of Coal Seam Produced Water from the Appalachian Basin: Geochemistry, Microbiology, and Biocatalyst Development for Biological CO 2 Conversion

To enhance domestic energy repositories, it is necessary to develop carbon utilization technologies to repurpose unused carbon sources, and/or enhance the economic viability and carbon conversion efficiency of current technologies. To this end we have developed a biocatalyst, enriched from coal seam produced water, to convert gaseous and liquid C1 compounds (e.g. CO 2 , bicarbonate, formate, and/or methanol) into acetate, a C2 organic acid with a projected global market size of $\$$32.4 billion USD by 2030.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2023

Hydrothermal catalytic conversion of oleic acid to heptadecane over Ni/ZrO 2

There is growing interest in the substitution of expensive noble metal catalysts with low-cost earth-abundant metals in applications targeting biofuels production from waste organic feedstocks. Here, nickel (Ni) catalysts supported on zirconium dioxide (ZrO 2 ), both with and without copper (Cu) as a co-metal, were tested in hydrothermal reactions of unsaturated and saturated C18 fatty acids as models for waste oil feedstocks. In contrast to recent reports, this study showed no enhancement of nickel's activity for fatty acid conversion to alkane products when Cu was present. Ni/ZrO 2 prepared by metal coprecipitation methods converted 100% of oleic acid with 25% selectivity to heptadecane after 5h of reaction at 350 °C using methanol as a hydrogen donor source, increasing to 41% heptadecane after 20 h. Lower yields were observed with catalysts prepared by wet impregnation and using alternative hydrogen donor sources (glycerol, formic acid). Greater selectivity to heptadecane was also observed at higher temperatures (370 °C) and when the initial fatty acid had greater saturation. Longer term exposure to hydrothermal media led to metal sintering and catalyst deactivation. Findings support a path forward to the development of earth-abundant metal catalysts for the upgrading of waste organic feedstocks.

09 BIOMASS FUELS↗
DOE OSTI2022

The pH and Potential Dependence of Pb–Catalyzed Electrochemical CO 2 Reduction to Methyl Formate in a Dual Methanol/Water Electrolyte

The conversion of waste CO 2 to value-added chemicals through electrochemical reduction is a promising technology for mitigating climate change while simultaneously providing economic opportunities. The use of non-aqueous solvents like methanol allows for higher CO 2 availability and novel products. In this work, the electrochemistry of CO 2 reduction in acidic methanol catholyte at a Pb working electrode was investigated while using a separate aqueous anolyte to promote a sustainable water oxidation half-reaction. The selectivity among methyl formate (a product unique to reduction of CO 2 in methanol), formic acid, and formate was critically dependent on the catholyte pH, with higher pH conditions leading to formate and low pH favoring methyl formate. Furthermore, the potential dependence of the product distribution in acidic catholyte was also investigated, with a faradaic efficiency for methyl formate as high as 75% measured at -2.0 V vs Ag/AgCl.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Dehydration Membrane Reactor for Production of Valuable Chemicals from CO 2 and H 2

GTI Energy and partners have been developing a technology for production of liquefied petroleum gas (LPG) from carbon dioxide (CO 2 ) and hydrogen (H 2 ) using a novel catalytic membrane reactor. The reactor contains a bi-functional catalyst for methanol synthesis and LPG synthesis, resulting in LPG production in a single reactor. A transformational dehydration membrane is used to remove water in situ, shifting the thermodynamic equilibrium towards product formation. As a result, CO 2 conversion as high as 90.2% and LPG yield as high as 60.5% were obtained at 300°C and 20 bara in the membrane reactor, which significantly exceed the literature results of the traditional reactors

03 NATURAL GAS↗
DOE OSTI2021

Biological upgrading of pyrolysis-derived wastewater: Engineering Pseudomonas putida for alkylphenol, furfural, and acetone catabolism and (methyl)muconic acid production

While biomass-derived carbohydrates have been predominant substrates for biological production of renewable fuels, chemicals, and materials, organic waste streams are growing in prominence as potential alternative feedstocks to improve the sustainability of manufacturing processes. Catalytic fast pyrolysis (CFP) is a promising approach to generate biofuels from lignocellulosic biomass, but it generates a complex, carbon-rich, and toxic wastewater stream that is challenging to process catalytically but could be biologically upgraded to valuable co-products. Here, we implemented modular, heterologous catabolic pathways in the Pseudomonas putida KT2440-derived EM42 strain along with the overexpression of native toxicity tolerance machinery to enable utilization of 89% (w/w) of carbon in CFP wastewater. The dmp monooxygenase and meta-cleavage pathway from Pseudomonas putida CF600 were constitutively expressed to enable utilization of phenol, cresols, 2- and 3-ethyl phenol, and methyl catechols, and the native chaperones clpB, groES, and groEL were overexpressed to improve toxicity tolerance to diverse aromatic substrates. Next, heterologous furfural and acetone utilization pathways were incorporated, and a native alcohol dehydrogenase was overexpressed to improve methanol utilization, generating reducing equivalents. All pathways (encoded by genes totaling ~30 kilobases of DNA) were combined into a single strain that can catabolize a mock CFP wastewater stream as a sole carbon source. Further engineering enabled conversion of all aromatic compounds in the mock wastewater stream to (methyl)muconates with a ~90% (mol/mol) yield. Biological upgrading of CFP wastewater as outlined in this work provides a roadmap for future applications in valorizing other heterogeneous waste streams.

(methyl)muconates↗
NASA NTRS1983

Short Shot Tower for Silicon

Drop length necessary to convert molten silicon to shot reduced by proposed new process. Conversion of silicon from powder or chunks to shot often simplifies processing. Shot is more easily handled in most processing equipment. Drops of liquid silicon fall through protective cloud of argon, then through rapidly cooling bath of methanol, where they quickly turn into solid shot.

Bates, H. E.↗
NASA NTRS1975

Semiconductor electrolyte photovoltaic energy converter

Feasibility and practicality of a solar cell consisting of a semiconductor surface in contact with an electrolyte are evaluated. Basic components and processes are detailed for photovoltaic energy conversion at the surface of an n-type semiconductor in contact with an electrolyte which is oxidizing to conduction band electrons. Characteristics of single crystal CdS, GaAs, CdSe, CdTe and thin film CdS in contact with aqueous and methanol based electrolytes are studied and open circuit voltages are measured from Mott-Schottky plots and open circuit photo voltages. Quantum efficiencies for short circuit photo currents of a CdS crystal and a 20 micrometer film are shown together with electrical and photovoltaic properties. Highest photon irradiances are observed with the GaAs cell.

Anderson, W. W.↗
DOE OSTI2025

Thiohalorhabdus methylotropha sp. nov., an extremely halophilic autotrophic methylotiotroph from hypersaline lakes

So far, there have been no reports of trimethylamine (TMA)-utilizing extremely halophilic microorganisms in hypersaline habitats. Our aerobic enrichments at 4 M total Na + with 5 mM TMA inoculated with surface sediments from hypersaline soda (at pH 9.5) or chloride-sulfate (at pH 7) lakes in southwestern Siberia were successful only for the latter. The initial enrichment included both bacteria and haloarchaea but only the bacterial component was able to grow as a pure culture with TMA. Strain Cl-TMA forms a new-species lineage within the genus Thiohalorhabdus which includes extremely halophilic and obligate lithoautotrophic sulfur-oxidizing gammaproteobacteria. Cl-TMA can grow methyloautotrophically utilizing TMA, dimethylamine (DMA) and methanol (MeOH) as the electron donors or chemolithoautotrophically with thiosulfate. Mixotrophic growth was also observed with the three methyl compounds and thiosulfate. Carbon is assimilated autotrophically via the Calvin-Benson-Basham pathway. Unlike the type species of Thiohalorhabdus, T. denitrificans , Cl-TMA was incapable of anaerobic growth via denitrification. The isolate belongs to extreme halophiles growing between 2.5 and 5 M NaCl with an optimum at 3–3.5 M. Genome analysis identified two gene clusters coding for PQQ-dependent methanol dehydrogenases (MxaFI and XoxF), four homologues of the formaldehyde activating enzymes (Faes), a TMA/DMA oxidation locus, and two cluster of genes encoding an N-methylglutamate dehydrogenase pathway (NMGP) for methylamine oxidation. The first steps of C 1 -subtrate conversions are followed by the tetrahydrofolate (THF)-linked and tetrahydromethanopterin (H4MPT)-linked formaldehyde oxidation pathways and two formate dehydrogenases. All of those signatures of methylotrophy were absent in T. denitrificans . In contrast, genes for two key sulfur oxidation enzymes, thiosulfate dehydrogenase TsdAB and sulfide dehydrogenase FccAB, that are present in the type species are missing in Cl-TMA. Thiosulfate is oxidized to sulfate by a combination of an incomplete Sox cycle and an sHdr system. Strain Cl-TMA T (JCM 35977 = UQM 41915) is proposed to be classified as Thiohalorhabdus methylotrophus sp. nov.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Facile hyperpolarization chemistry for molecular imaging and metabolic tracking of [1– 13 C]pyruvate in vivo

Hyperpolarization chemistry based on reversible exchange of parahydrogen, also known as Signal Amplification By Reversible Exchange (SABRE), is a particularly simple approach to attain high levels of nuclear spin hyperpolarization, which can enhance NMR and MRI signals by many orders of magnitude. SABRE has received significant attention in the scientific community since its inception because of its relative experimental simplicity and its broad applicability to a wide range of molecules, however, in vivo detection of molecular probes hyperpolarized by SABRE has remained elusive. Here we describe a first demonstration of SABRE-hyperpolarized contrast detected in vivo, specifically using hyperpolarized [1– 13 C]pyruvate. Biocompatible formulations of hyperpolarized [1– 13 C]pyruvate in, both, methanol-water, and ethanol-water mixtures followed by dilution with saline and catalyst filtration were prepared and injected into healthy Sprague Dawley and Wistar rats. Effective hyperpolarization-catalyst removal was performed with silica filters without major losses in hyperpolarization. Metabolic conversion of pyruvate to lactate, alanine, and bicarbonate was detected in vivo. Pyruvate-hydrate was also observed as a minor byproduct. Measurements were performed on the liver and kidney at 4.7 T via time-resolved spectroscopy and chemical-shift-resolved MRI. In addition, whole-body metabolic measurements were obtained using a cryogen-free 1.5 T MRI system, illustrating the utility of combining lower-cost MRI systems with simple, low-cost hyperpolarization chemistry to develop safe and scalable molecular imaging.

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

Prolonged Stability of Pb-Catalyzed CO 2 Electroreduction to Methyl Formate in Acidic Methanol

Electrochemical CO 2 reduction from renewable energy is a promising route to mitigate greenhouse gas emissions from waste sources while generating value-added products. CO 2 electroreduction in methanol is particularly interesting due to the increased CO 2 solubility compared to water and the propensity to form methyl formate, a product absent in aqueous electrolysis. Here, four factors have been identified as critical to achieving prolonged high selectivity for methyl formate production on a Pb cathode in methanol: high pH near the electrode, low bulk pH, low water content, and regeneration of Pb 2+ sites. Increasing concentration of the formic acid product was observed to induce a selectivity shift towards hydrogen, which was mitigated by the in-situ conversion of the formic acid to methyl formate via an esterification reaction. Furthermore, co-electrolysis of CO 2 with dilute molecular oxygen (4% O 2 ) led to Pb catalyst repair through in-situ surface oxidation. Using CO 2 and dilute O 2 along with single-pass catholyte flow to maintain a low formic acid concentration, sustained high selectivity for methyl formate was attained at ~60% faradaic efficiency at -20 mA cm -2 for over 72 hours.

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

Low Temperature Activation of Methane on Metal-Oxides and Complex Interfaces: Insights from Surface Science

The abundance of inexpensive, natural gas has transformed the energy landscape, whereby revealing new possibilities for sustainable chemical technologies or impacting those that have relied on traditional fossil fuels. The primary component, methane, is underutilized and wastefully exhausted, leading to anthropogenic global warming. Historically, the manipulation of methane remained “ clavis aurea ,” an insurmountable yet rewarding challenge and thus the focus of intense research. This is primarily due to an inability to dissociate C–H bonds in methane selectively, which requires a high energy penalty and is an essential prerequisite for the direct conversion of methane into a large set of value-added products. The discovery of such processes would promise an energy gainful use of natural gas benefiting several essential chemical processes associated with C1 chemistry. This first C–H bond dissociation step of the methane molecule appears in numerous catalytic mechanisms as the rate-determining step or most essential barrier sequence for all subsequent steps that follow in the production of C–C, C–O, or C x –H y –O z bonds found in value added products. A main goal is to catalytically reduce the energy barrier for the first C–H bond dissociation to be able to achieve the activation of methane at low or moderate temperatures. As such there is great value in understanding the fundamental nature of the active sites responsible for bond breaking or formation and thus be able to facilitate better control of this chemistry, leading to the development of new technologies for fuel production and chemical conversion. Surface science studies offer enhanced perspectives for a careful manipulation of bonds over the last layer atoms of catalyst surfaces, an essential factor for the design of atomically precise catalysts and unravelling of the reaction mechanism. With the advent of new surface imaging, spectroscopy, and in situ tools, it has been possible to decipher the surface chemistry of complex materials systems and further our understanding of atomic active sites on the surfaces of metals, oxides, and carbides or metal–oxide and metal–carbide interfaces. The once considered near impossible step of C–H bond activation is now observed at low temperatures with high propensity over a collection of oxide, metal–oxide, and metal–carbide systems in a conventional or inverse configuration (oxide or carbide on metal). The enabling of C–H activation at low temperature has opened interesting possibilities for the specific production of chemicals such as methanol directly from methane, a step toward facile synthesis of liquid fuels. We highlight the most recent of these results and present the key aspects of active site configurations engineered from surface science studies which enable such a simple reactive event through careful manipulation of the last surface layer of atoms found in the catalyst structure. New concepts which help in the activation and conversion of methane are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Process Heat for Chemical Industry

Process heating with nuclear energy can reduce greenhouse gas emissions by reducing combustion of fossil fuels in fired heaters as steam boilers. Light water reactors can replace the majority of steam duties used by industry; however, high temperature processes such as steam methane reforming require advanced high temperature reactors. Here, guidance on matching the scale of nuclear reactors with specific industries is provided. Principles of heat transport, temperature boosting, and substitution for hot combustion gases are also discussed in this section.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Effect of Solvents on Lignin–Surface Interactions via Molecular Dynamics Simulations

Lignin, an essential building block of lignocellulosic biomass, is a potential abundant source of aromatic monomers for the polymer and chemical industry. Reductive catalytic fractionation (RCF) is one promising process that can produce high yields of phenolic monomers and oligomers from lignin under different catalytic conditions. An important choice in optimizing RCF is the selection of solvent; however, detailed insights into solvent effects on lignin behaviors and interactions remain limited. Here, in this work, we perform all-atom molecular dynamics simulations to study the solvation of lignin, solvent-mediated conformational changes, and the interaction of solvated lignin oligomers with model surfaces. We focus on the behavior of an oligomeric lignin model compound in methanol, ethanol, a binary mixture of ethanol and water, and water at both the RCF reaction temperature (473 K) and room temperature. Analysis of structural features of lignin suggests that these three organic solvent systems favorably solvate lignin, resulting in a more extended conformation suitable for catalytic conversion to valuable chemicals. We further introduce model palladium (Pd) and carbon (C) surfaces to understand how solvent choice impacts adsorption onto a representative catalytic surface and support, and to quantify the competition among the reactant and solvent molecules for the surface. Unbiased simulations suggest strong adsorption of lignin on both Pd and C surfaces at 473 K, with notable solvent-mediated differences in adsorption energies. Additionally, our findings indicate that lignin adsorption is promoted by the entropy change resulting from the displacement of solvent molecules from the surface. This study provides a molecular perspective of adsorption of lignin onto varying surfaces, which is a step towards understanding and optimizing the catalytic conversion of lignin into valuable chemicals.

adsorption↗
DOE OSTI2022

Design for Carbon Conversion Product Pathways with Nuclear Power Plant Integration (PCC)

Coal is a globally abundant resource that historically has been used for power generation via combustion. As the power industry replaces coal with cleaner methods of generation, energy rich coal could be used in other chemical and fuel applications. This study presents a coal utilization option in which coal combustion is replaced with a carbon-free nuclear power plant and the coal is upgraded to valuable products for a variety of markets. Coal is prepared for conversion first by the pyrolysis process, which will optimize solid, liquid, and gaseous products based on the market size and potential product value, maximizing the monetary value of coal. This process is designed using bituminous coal from the Appalachian region as a basis to provide a pathway to preserve or transition coal-related jobs and create new jobs associated with the clean energy transition. Process modeling will be used to determine each component’s sensitivities, costs, inputs, and outputs Advanced and light-water reactors are considerations to supply the heat, steam, and electricity to the process. This paper focuses on the technical and market analysis used to determine the optimal processes and product pathways for the carbon refinery. Product pathways are on activated carbon, formic acid synthesis, and methanol synthesis for further upgrading to marketable chemical and polymer products.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2022

Conversion of syngas into light olefins in one step for process-intensified production of sustainable aviation fuels

Here, we report on a preliminary investigation for direct conversion of syngas into olefins. This technology combines alcohol(s) production and olefin(s) production into a single unit operation to improve process efficiencies due to the overcoming of equilibrium limitations and also to offer capital savings relative to current synthesis approaches including Fischer-Tropsch synthesis, methanol-to-olefins followed by olefins to gasoline/distillate process and alcohol-to-jet process.

10 SYNTHETIC FUELS↗
DOE OSTI2023

Exploiting electricity market dynamics using flexible electrolysis units for retrofitting methanol synthesis

Here we investigate the economic viability of integrating flexible electrolysis units to produce hydrogen in methanol synthesis processes. Specifically, we investigate whether this approach can help reduce methanol production costs by strategically exploiting dynamics of electricity markets. Our study integrates high-fidelity process simulations, optimization tools, and microkinetic modeling (informed by density functional theory) to conduct detailed techno-economic analyses and to compare performance against traditional processes that use hydrogen produced via steam-methane reforming (SMR). We also use this approach to estimate the levelized cost of hydrogen (LCOH) as a function of time-varying electricity prices (from day-ahead and real-time prices) and of key techno-economic parameters. Our results show that the proposed electrification framework is cost-competitive under certain electricity market conditions. Specifically, we find that, when the electrolysis system is operated in flexible mode (and can respond to dynamics of electricity markets), the associated electricity cost nearly collapses to zero. Conversely, when the unit is not flexible (and cannot respond to markets), the electricity cost comprises 60% of the total cost. Our results also reveal that the LCOH of the flexible electrolysis system participating in real-time electricity markets is 31% lower than the LCOH obtained from SMR. Overall, this indicates that exploiting the dynamics of electricity markets can make hydrogen production cost-competitive and this can lead to viable alternatives to electrify methanol production and other hydrogen-based processes.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗