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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 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Estimation of terpene content in loblolly pine biomass using a hybrid fast-GC and pyrolysis-molecular beam mass spectrometry method

Terpenes can be used as renewable fuels and chemicals and quantifying their presence in biomass is becoming increasingly important. A novel method was developed to rapidly quantify total diterpenoid resin acids using pyrolysis-molecular beam mass spectrometry (py-MBMS). Pine sapling monoterpenes and diterpenoids were extracted from wood using a 1:1 (v/v) mixture of hexane and acetone and analyses were performed before and after extraction to determine the extraction efficiency of the solvent system. The resulting extract was analyzed for total diterpenoid content using py-MBMS and was combined with total monoterpene content that was determined using a low thermal mass modular accelerated column heater (LTM MACH) fast-GC/FID to measure the terpene content present in pine saplings. Oleoresin extruded from larger pine trees was used to validate mass balance closure of the terpene content in the extract solvent.

09 BIOMASS FUELS↗
DOE OSTI2024

An alcove at the acetyl-CoA synthase nickel active site is required for productive substrate CO binding and anaerobic carbon fixation

One of the seven natural CO 2 fixation pathways, the anaerobic Wood-Ljungdahl pathway (WLP) is unique in generating CO as a metabolic intermediate, operating through organometallic intermediates, and in conserving (versus utilizing) net ATP. The key enzyme in the WLP is acetyl-CoA synthase (ACS), which uses an active site [2Ni-4Fe-4S] cluster (A-cluster), a CO tunnel, and an organometallic (Ni-CO, Ni-methyl, and Ni-acetyl) reaction sequence to generate acetyl-CoA. Here, we reveal that an alcove, which interfaces the tunnel and the A-cluster, is essential for CO 2 fixation and autotrophic growth by the WLP. In vitro spectroscopy, kinetics, binding, and in vivo growth experiments reveal that a Phe229A substitution at one wall of the alcove decreases CO affinity thirty-fold and abolishes autotrophic growth; however, a F229W substitution enhances CO binding 80-fold. Our results indicate that the structure of the alcove is exquisitely tuned to concentrate CO near the A-cluster; protect ACS from CO loss during catalysis, provide a haven for inhibitory CO, and stabilize the tetrahedral coordination at the Nip site where CO binds. The directing, concentrating, and protective effects of the alcove explain the inability of F209A to grow autotrophically. The alcove also could help explain current controversies over whether ACS binds CO and methyl through a random or ordered mechanism. Our work redefines what we historically refer to as the metallocenter "active site". The alcove is so crucial for enzymatic function that we propose it is part of the active site. The community should now look for such alcoves in all "gas handling" metalloenzymes.

bacterial metabolism↗
DOE OSTI2018

Fundamental catalytic challenges to design improved biomass conversion technologies

During the past ten years, there has been significant interest and investment in the study of catalytic conversion of biomass-derived feedstocks into renewable fuels and chemicals. In the United States, an estimated $25 billion has been spent by venture capitalists, industry, and government agencies during this period of time to commercialize “renewable technologies” including solar energy, wind power, batteries, and biofuels (e.g., cellulosic ethanol). Four societal factors are driving these investments including: (1) the increased price of crude oil; (2) concerns about global warming; (3) the desire to improve rural economies where biomass is produced, and; (4) national goals to become energy self-sufficient. Furthermore, underlying these efforts is the realization that lignocellulosic biomass is the only realistic, near-term and non-food-competitive source of renewable organic carbon. To this end, legislative efforts, such as the US Renewable Fuel Standards, have been implemented to create subsidies, tax credits, mandates, and loan guarantees to help bring renewable fuel technologies to market. However, the representative body of industrial efforts to this end has faced significant challenges, with several startup companies having commercialized biomass conversion technologies but having struggled to reach commercial scale; in fact, many of these companies have filed for bankruptcy. This situation is likely due to the challenges associated with scaling up unproven pioneer processes, as well as neophyte investors not understanding the decade-long time frames and the sheer amount of funding that is often required to bring chemical process technologies to market. Nevertheless, several emerging catalytic technologies have either entered the market place, or are currently demonstrating their technologies in fully integrated pilot plants. Commercial and near commercial technologies for second generation biomass conversion technologies to-date include, among others: biomass-derived jet and diesel fuel from both waste vegetable oils and ethanol; small scale production of renewable jet and diesel from landfill gases via Fischer-Tropsch synthesis; catalytic conversion of carbohydrates into gasoline and aromatics; hydropyrolysis of biomass into gasoline and diesel, and; catalytic conversion of wood into aromatics. To be successful, biomass conversion technologies must ultimately be able to compete economically with petroleum technologies, which are already operating at large commercial scales and have been practiced for decades. To this end, various factors must be considered when evaluating the potential for new processes to compete with incumbent technologies; factors such as regional variations in feedstock quality and availability, government policy, subsidies and tax rates, and the proprietary positions of the ancillary technologies that might support the process. By any measure, however, a critical metric of the economic potential of a process is its efficiency with respect to the yield of products from raw materials, and this metric of performance is directly related to atom efficiency of the underlying chemical reactions. Therefore, while promising biomass conversion technologies continue to demonstrate progress towards commercialization, there remains an important need for the catalysis community to aid in this effort by: (1) designing more active, selective and stable catalysts, and (2) elucidating a more detailed understanding of the catalytic chemistries underlying these processes. Indeed, the study of catalytic biomass conversion has grown tremendously during the past decade; and new or emerging technologies that are in the laboratory stage have allowed for biomass to be converted into a wider variety of commodity chemicals and the full range of liquid fuels that are produced from petroleum. The objective of this perspective is to highlight some of the ongoing, fundamental challenges with respect to the catalytic conversion of biomass into renewable products, and to provide insight as to how the catalysis community can overcome several of these challenges. It is our belief that, as an international academic community of catalysis researchers, we can (and must) work together to address these challenges, and to drive progress toward the production of next-generation renewable chemicals and fuels from biomass.

09 BIOMASS FUELS↗
DOE OSTI2020

Historic and modern approaches for discovery of abandoned wells for methane emissions mitigation in Oil Creek State Park, Pennsylvania

Hundreds of oil wells were drilled along Oil Creek in Pennsylvania in the mid-16 1800s, birthing the modern oil industry. No longer in operation, many wells are now classified as abandoned, and, due to their age, their locations are either unknown or inaccurately recorded. These historic well sites present environmental, safety, and economic concerns in the form of possible methane leaks and physical hazards. Airborne magnetic and LiDAR surveys were conducted in the Pioneer Run watershed in Oil Creek State Park to find abandoned wells in a historically significant but physically challenging location. Wells were drilled in this area prior to modern geolocation and legal documentation. Although a large number of old wells were abandoned summarily without remediation of the site, much of the land area within Oil Creek State Park is now covered in trees and dense underbrush, which can obscure wellheads. The thick vegetation and steep terrain limited the possibility of ground-based surveys to easily find well sites for methane emissions studies. The data from remote sensing surveys were used to corroborate potential well locations from historic maps and photographs. Potential well sites were verified in a ground-based field survey and monitored for methane emissions. Two historic photographs documenting oil activity in the late 1800s were georeferenced using a combination of magnetic and LiDAR data. LiDAR data, which were more useful in georeferencing and in field verification, identified 290 field locations in the Pioneer Run watershed, 86% of which were possible well sites. Sixty-two percent of the ground-verified wells remained unplugged and comprised the majority of leaking wells. The mean methane emissions factor for unplugged wells was 0.027 ± 0.099 kg/day, lower than other Appalachian Basin methane emissions estimates. LiDAR was used for the first time, in combination with an airborne magnetic survey, to reveal underground oil industry features and inform well identification and remediation efforts in difficult-to-navigate regions. In the oldest oil fields, where well casing has been removed or wood conductor casing was installed, historic photographs provide additional lines of evidence for oil wells where ground disturbances have concealed surface features. Identification of well sites is necessary for mitigation efforts, as unplugged wells emit methane, a potent greenhouse gas.

02 PETROLEUM↗
DOE OSTI2020

Revealing Molecular Mechanisms in Hierarchical Nanoporous Carbon via Nuclear Magnetic Resonance

Hierarchical nanoporous carbons (HNC) have been proven to be an effective adsorbent for the adsorption of volatile organic compounds (VOCs) and CO 2 . However, questions remain regarding the hierarchical structure regulation, the adsorption mechanisms of adsorbate uptake, and interactions within the HNC. Here, we synthesize HNC from wood, using a microwave-induced heating method incorporating K 2 CO 3 activation. Our HNC exhibit Murray's law multiscale structures, prompting a molecular-scale study of adsorbate adsorption via nuclear magnetic resonance (NMR). NMR chemical shifts are consistent with ring-current effects from the adsorbent. Our NMR technique provides a convenient way to quantitate adsorption of adsorbate in HNC. VOC vapor adsorption results show NMR chemical-shift changes with time, suggesting initial adsorption into mesopores, followed by diffusion into micropores. Schroeder's paradox is demonstrated by differences in observed shifts for adsorbed liquid vis-à-vis vapor phase in these HNC. These HNC show high CO 2 adsorption capacity, portending applications to carbon capture.

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

Sustainable bioplastics derived from renewable natural resources for food packaging

Food packaging is one of the leading sectors for the end use of plastics. Bioplastic is produced from natural renewable resources such as crops, wood pulp, and herbaceous fibers. This article summarizes the rational design of bioplastics from natural resources for food packaging. The bioplastic properties considered include thermal properties, mechanical performance, oxygen/moisture resistance, and biodegradability. Bioplastic degradability and technologies for handling bioplastic waste are discussed. Various aspects of the sustainability of bioplastics (e.g., environmental profile, techno-economic analysis, and societal impact) are investigated. The main challenges of bioplastic application, such as low fracture strain and inferior barrier properties, are discussed. Mitigation approaches to overcome the mechanical properties of bioplastics, such as adding plasticizers, are also discussed. Bioplastic can have properties comparable with fossil-based plastics. In conclusion, bioplastic can be an alternative to conventional plastic in most applications of food packaging, which can reduce the carbon footprint and environmental impact because of its biodegradability.

09 BIOMASS FUELS↗
DOE OSTI2019

Re-examining the premise of isobaric collisions and a novel method to measure the chiral magnetic effect

In these proceedings we show that the premise of the isobaric and collisions to search for the chiral magnetic effect (CME) may not hold as originally anticipated due to large uncertainties in the isobaric nuclear structures. We demonstrate this using Woods-Saxon densities and the proton and neutron densities calculated by the density functional theory. Furthermore, a novel method is proposed to gauge background and possible CME contributions in the same system, intrinsically better than the isobaric collisions of two different systems. We illustrate the method with Monte Carlo Glauber and AMPT (A Multi-Phase Transport) simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Characterization and biodegradation of water-soluble biomarkers and organic carbon extracted from low temperature chars

This study demonstrates that wildfires/biomass combustion may be an important source of labile pyrogenic water-soluble organic matter (Py-WSOM) to aquatic systems. Spectroscopic analysis (of the solid char and Py-WSOM) with Fourier transform infrared spectroscopy (FTIR) indicated that the Py-WSOM extracted from two low temperature chars (one wood, one grass) was dominated by polar moieties (-OH and C-O) derived from depolymerization and fragmentation of lignocellulose. Incubation experiments under aerobic conditions with unsterilized river water suggested that Py-WSOM and associated biomarkers may have turnover rates on the order of weeks to months, consistent with mixing and transport conditions of riverine systems. For example, pyrogenic dissolved organic carbon (Py-DOC) had a half-life of 30-40 days. Turnover rate for the combustion biomarkers was shorter, with levoglucosan and free lignin phenols having a half-life around 3-4 days and polymeric lignin components 13-14 days. The latter observations contradict earlier studies on the biodegradation of dissolved lignin and point to the need for re-assessment of lignin degradation kinetics in well-mixed riverine systems, particularly when such lignin components are derived from thermally altered plant material that may exist in a form more labile than that in highly processed riverine DOM.

low temperature charcoals, pyrogenic carbon, water↗
DOE OSTI2026

Quantum state preparation with resolution refinement

We introduce a method called resolution refinement that allows one to bootstrap eigenstate preparation on a quantum computer. We first prepare an eigenstate of a low-resolution Hamiltonian using any method of choice. The eigenstate is then lifted to higher resolution and adiabatically evolved to produce the corresponding eigenstate of a higher-fidelity Hamiltonian. We give examples of resolution refinement applied to both single-particle basis states as well as a spatial lattice grid. For basis refinement, we compute few-body ground states of the Busch model for interacting particles in a harmonic trap in one dimension. For lattice refinement, we compute Hartree-Fock nuclear states for a central Woods-Saxon potential in three dimensions, and we compute bound states and continuum states in a multi-species Hubbard model of fermions in one dimension. In all cases, the method is efficient and requires an adiabatic evolution time that scales with the inverse of the energy gap times the square root of the system size. We show that this very favorable scaling arises from the fact that resolution refinement does not make large changes to the structure or energies of the low-energy eigenstates.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

A nonlinear elasto-plastic bond model for the discrete element modeling of woody biomass particles

This work presents an experiment-informed, semi-empirical, elasto-plastic bond model for the discrete element modeling of woody biomass particles. The model renders nonlinear plastic deformation of materials when subjected to compression/tension, bending, and twisting, essential for accurately simulating the behavior of biomass in comminution. The model is implemented in an open-source DEM package LIGGGHTS and is assessed in a number of verification tests. The model is applied to simulate the fracturing test of notched loblolly pine blocks. Reduced bond strength is prescribed to the weak planes along the growth rings. It is found that the square-root formulation for describing the elasto-plastic normal bond contact delivers the best agreement with the experimental data over its linear and quadratic counterparts. Furthermore, the model predicts a strong anisotropic behavior of wood blocks with regard to the grain orientations, indicating that the cutting angle should be an important attribute for the optimization of biomass comminution.

42 ENGINEERING↗
DOE OSTI2015

Spectral analysis of shielded gamma ray sources using precalculated library data

In this paper, an approach has been developed for determining the intensity of a shielded source by first determining the thicknesses of three different shielding materials from a passively collected gamma-ray spectrum by making comparisons with predetermined shielded spectra. These evaluations are dependent on the accuracy and validity of the predetermined library spectra which were created by changing the thicknesses of the three chosen materials lead, aluminum and wood that are used to simulate any actual shielding. Each of the spectra produced was generated using MCNP5 with a sufficiently large number of histories to ensure a low relative error at each channel. The materials were held in the same respective order from source to detector, where each material consisted of three individual thicknesses and a null condition. This then produced two separate data sets of 27 total shielding material situations and subsequent predetermined libraries that were created for each radionuclide source used. The technique used to calculate the thicknesses of the materials implements a Levenberg–Marquardt nonlinear search that employs a tri-linear interpolation with the respective predetermined libraries within each channel for the supplied input unknown spectrum. Given that the nonlinear parameters require an initial guess for the calculations, the approach demonstrates first that when the correct values are input, the correct thicknesses are found. It then demonstrates that when multiple trials of random values are input for each of the nonlinear parameters, the average of the calculated solutions that successfully converges also produced the correct thicknesses. Under situations with sufficient information known about the detection situation at hand, the method was shown to behave in a manner that produces reasonable results and can serve as a good preliminary solution. Finally, this technique has the capability to be used in a variety of full spectrum inverse analysis problems including homeland security issues.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

A comparison of numerical and analytical predictions of the tidal stream power resource of Massachusetts, USA

The coastal waters of Massachusetts, USA encompass tidal phenomena that generate flows of sufficient magnitude for commercially viable power extraction. Here we examine the tidal power resource of the Massachusetts coastal region with two high-resolution hydrodynamic tidal models: a regional model encompassing the coastal waters of southeastern New England and a local domain model of Cape Cod Canal. Both models have been subject to comprehensive skill assessment using available surface elevation and ADCP measurements. Based on the model results, we identify five high-energy sites (Cape Cod Canal, Muskeget Channel, Quicks Hole, Robinson Hole and Woods Hole) for evaluation of the maximum extractable tidal power. The power extraction at these sites is modeled using linear momentum actuator disk theory applied to a cross-channel array of turbines. Of the sites evaluated, Muskeget Channel has the greatest resource, with an estimated maximum extractable power of 24 MW. The estimated total power available from all five sites is 44 MW. These estimates agree within 21% with predictions from analytical approaches at all sites. Potential applications for the models include: providing developers with an initial assessment of the resource, guiding observation programs for further study of the resource, and facilitating optimization of turbine array design.

16 TIDAL AND WAVE POWER↗
DOE OSTI2013

Comparative developmental toxicity of environmentally relevant oxygenated PAHs

Oxygenated polycyclic aromatic hydrocarbons (OPAHs) are byproducts of combustion and photo-oxidation of parent PAHs. OPAHs are widely present in the environment and pose an unknown hazard to human health. The developing zebrafish was used to evaluate a structurally diverse set of 38 OPAHs for malformation induction, gene expression changes and mitochondrial function. Zebrafish embryos were exposed from 6 to 120 h post fertilization (hpf) to a dilution series of 38 different OPAHs and evaluated for 22 developmental endpoints. AHR activation was determined via CYP1A immunohistochemistry. Phenanthrenequinone (9,10-PHEQ), 1,9-benz-10-anthrone (BEZO), xanthone (XAN), benz(a)anthracene-7,12-dione (7,12-B[a]AQ), and 9,10-anthraquinone (9,10-ANTQ) were evaluated for transcriptional responses at 48 hpf, prior to the onset of malformations. qRT-PCR was conducted for a number of oxidative stress genes, including the glutathione transferase(gst), glutathione peroxidase(gpx), and superoxide dismutase(sod) families. Bioenergetics was assayed to measure in vivo oxidative stress and mitochondrial function in 26 hpf embryos exposed to OPAHs. Hierarchical clustering of the structure-activity outcomes indicated that the most toxic of the OPAHs contained adjacent diones on 6-carbon moieties or terminal, para-diones on multi-ring structures. 5-carbon moieties with adjacent diones were among the least toxic OPAHs while the toxicity of multi-ring structures with more centralized para-diones varied considerably. 9,10-PHEQ, BEZO, 7,12-B[a]AQ, and XAN exposures increased expression of several oxidative stress related genes and decreased oxygen consumption rate (OCR), a measurement of mitochondrial respiration. Comprehensive in vivo characterization of 38 structurally diverse OPAHs indicated differential AHR dependency and a prominent role for oxidative stress in the toxicity mechanisms. - Highlights: • OPAHs are byproducts of combustion present in the environment. • OPAHs pose a largely unknown hazard to human health. • We assayed the developmental toxicology of 39 different OPAHs in zebrafish. • The most toxic OPAHs contained adjacent diones or terminal, para-diones. • AHR dependency varied among OPAHs, and oxidative stress influenced their toxicology.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Effect of natural carbon filler on thermo-oxidative degradation of thermoplastic-based composites

Here thermo-oxidative degradation of thermoplastic-based composites filled with two types of carbon filler including bituminous (Pittsburgh No.8, P8) and sub-bituminous (Powder River Basin, PRB) coals were investigated using differential scanning calorimetry (DSC) and thermogravimetric analysis. Oxidation induction time (OIT) and activation energy (AE) for coal plastic composites (CPCs), HDPE, and commercially available wood plastic composites (WPCs) were determined using isothermal and isoconversional kinetic methods. OIT values for CPC increased with coal content, indicating higher thermo-oxidative stability. AE values obtained using isothermal method were 52–116 kJ/mol for all CPC formulations, 32 kJ/mol for HDPE, and 33–114 kJ/mol for WPCs. AEs for CPCs obtained using isoconversional methods were not constant but rather dependent on the degree of degradation with CPC/ P8 coal possessing higher overall AE. Incorporating coal into HDPE increased thermo-oxidative stability of the resulting composite, indicating coal potentially acts as a natural primary and secondary antioxidant for polymer materials.

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

Diffusion in intact secondary cell wall models of plants at different equilibrium moisture content

Secondary plant cell walls are composed of carbohydrate and lignin polymers, and collectively represent a significant renewable resource. Leveraging these resources depends in part on a mechanistic understanding for diffusive processes within plant cell walls. Common wood protection treatments and biomass conversion processes to create biorefinery feedstocks feature ion or solvent diffusion within the cell wall. X-ray fluorescence microscopy experiments have determined that ionic diffusion rates are dependent on cell wall hydration as well as the ionic species through non-linear relationships. In this work, we use classical molecular dynamics simulations to map the diffusion behavior of different plant cell wall components (cellulose, hemicellulose, lignin), ions (Na + , K + , Cu2 + , Cl - ) and water within a model for an intact plant cell wall at various hydration states (3-30 wt% water). From these simulations, we analyze the contacts between different plant cell wall components with each other and their interaction with the ions. Generally, diffusion increases with increasing hydration, with lignin and hemicellulose components increasing diffusion by an order of magnitude over the tested hydration range. Ion diffusion depends on charge. Positively charged cations preferentially interact with hemicellulose components, which include negatively charged carboxylates. As a result, positive ions diffuse more slowly than negatively charged ions. Measured diffusion coefficients are largely observed to best fit piecewise linear trends, with an inflection point between 10 and 15% hydration. These observations shed light onto the molecular mechanisms for diffusive processes within secondary plant cell walls at atomic resolution.

09 BIOMASS FUELS↗
DOE OSTI2024

Microbe of the month: Methanococcus maripaludis

Methanococcus maripaludis was first isolated in 1983 from the anoxic sediment of a salt marsh in South Carolina, USA. M. maripaludis grows by using H 2 or formate to reduce CO 2 to CH 4 and is an autotroph that assimilates CO 2 via the archaeal version of the Wood–Ljungdahl pathway. In some strains, supplementation of growth medium with acetate or propionate can increase biomass yield. Furthermore, this microorganism is strictly anaerobic, has a pleomorphic coccoid shape, and forms translucent, pale yellow, smooth colonies within 3 days on agar plates. The optimum temperature for growth is 38°C with optimal pH between 6.8 and 7.2.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

An analysis of the composition and metal contamination of plastics from waste electrical and electronic equipment (WEEE)

The compositions of three WEEE plastic batches of different origin were investigated using infrared spectroscopy, and the metal content was determined with inductively coupled plasma. The composition analysis of the plastics was based mainly on 14 samples collected from a real waste stream, and showed that the major constituents were high impact polystyrene (42 wt%), acrylonitrile–butadiene–styrene copolymer (38 wt%) and polypropylene (10 wt%). Their respective standard deviations were 21.4%, 16.5% and 60.7%, indicating a considerable variation even within a single batch. The level of metal particle contamination was found to be low in all samples, whereas wood contamination and rubber contamination were found to be about 1 wt% each in most samples. In the metal content analysis, iron was detected at levels up to 700 ppm in the recyclable waste plastics fraction, which is of concern due to its potential to catalyse redox reactions during melt processing and thus accelerate the degradation of plastics during recycling. Toxic metals were found only at very low concentrations, with the exception of lead and cadmium which could be detected at 200 ppm and 70 ppm levels, respectively, but these values are below the current threshold limits of 1000 ppm and 100 ppm set by the Restriction of Hazardous Substances directive.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗