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DOE OSTI2024

Large-scale spatially explicit analysis of carbon capture at cellulosic biorefineries

The large-scale production of cellulosic biofuels would involve spatially distributed systems including biomass fields, logistics networks and biorefineries. Better understanding of the interactions between landscape-related decisions and the design of biorefineries with carbon capture and storage (CCS) in a supply chain context is needed to enable efficient systems. Here we analyse the cost and greenhouse gas mitigation potential for cellulosic biofuel supply chains in the US Midwest using realistic spatially explicit land availability and crop productivity data and consider fuel conversion technologies with detailed CCS design for their associated CO 2 streams. Optimization methods identify trade-offs and design strategies leading to systems with attractive environmental and economic performance. Strategic and operational decisions depend on underlying spatial features and are sensitive to biofuel demand and CCS incentives. US CCS incentives neglect to motivate greenhouse gas mitigation from all supply chain emission sources, which leverage spatial interactions between CCS, electricity prices and the biomass landscape.

09 BIOMASS FUELS↗

DOE OSTI2016

Pathways to exotic metastable silicon allotropes

The Group 14 element silicon possesses a complex free-energy landscape with many (local) minima, allowing for the formation of a variety of unusual structures, some of which may be stabilized at ambient conditions. Such exotic silicon allotropes represent a significant opportunity to address the ever-increasing demand for novel materials with tailored functionality since these exotic forms are expected to exhibit superlative properties including optimized band gaps for solar power conversion. The application of pressure is a well-recognized and uniquely powerful method to access exotic states of silicon since it promotes large changes to atomic bonding. Conventional high-pressure syntheses, however, lack the capability to access many of these local minima and only four forms of exotic silicon allotropes have been recovered over the last 50 years. However, more recently, signifi- cant advances in high pressure methodologies and the use of novel precursor materials have yielded at least three more recoverable exotic Si structures. This review aims to give an overview of these innovative methods of high-pressure application and precursor selection and the recent discoveries of new Si allotropes. The background context of the conventional pressure methods and multitude of predicted new phases are also provided. Furthermore, this review also offers a perspective for possible access to many further exotic functional allotropes not only of silicon but also of other materials, in a technologically feasible manner

36 MATERIALS SCIENCE↗

DOE OSTI2018

Quantification of probabilistic ignition thresholds of polymer-bonded explosives with microstructure defects

Microscopic defects such as voids and cracks in an energetic material significantly influence its shock sensitivity. Currently, there is a lack of systematic and quantitative study of the effects of cracks both experimentally and computationally, although significant work has been done on voids. We present an approach for quantifying the effects of intragranular and interfacial cracks in polymer-bonded explosives (PBXs) via mesoscale simulations that explicitly account for such defects. With this method, the ignition thresholds corresponding to any given level of ignition probability and, conversely, the ignition probability corresponding to any loading condition (i.e., ignition probability maps) are predicted for PBX 9404 containing different levels of initial grain cracking or interfacial debonding. James relations are utilized to express the predicted thresholds and ignition probabilities. It is found that defects lower the ignition thresholds and cause the material to be more sensitive. This effect of defects on shock sensitivity diminishes as the shock load intensity increases. Furthermore, the sensitivity differences are rooted in energy dissipation and the consequent hotspot development. The spatial preference in hotspot distribution is studied and quantified using a parameter called the defect preference ratio (r pref ). Analyses reveal that defects play an important role in the development of hotspots and thus have a strong influence on the ignition thresholds. The findings are in qualitative agreement with reported trends in experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Reversible Gene Drive Mechanism Utilizing Trana Inactivating Paramutatlons In Insects (paramutale 0.9)

The paramutate software package Is a tool to calculate the genotyplc and phenotyplc propagation of a gene drive that can be silenced with a homologuus trans-Inactivating panmutatlon, ln dlptera or other species with a slmUar-acttng pl RNA system/Plwi pathway. Method of SolaUon: paramutate uses rults of Mendelian, gene drive (I.e.. stimulated conversion), and maternal Inheritance to compute the propaptlon of a notional gene drive construct and Its trans-lnactlvat1n1 paramutatlon, throu1b a panmlctlc, fixed-size population reproducing In synchronous generations.

Drocco, JefferyA.↗

DOE OSTI2016

Pulsed Electrodeposition of Tin Electrocatalysts onto Gas Diffusion Layers for Carbon Dioxide Reduction to Formate

In this paper, we discuss a pulse electroplating method for developing tin (Sn)-decorated gas diffusion electrodes (GDEs) for the electrochemical conversion of carbon dioxide (CO 2 ) to formate. The pulse-plated Sn electrodes achieved current densities up to 388 mA/cm 2 , more than two-fold greater than conventionally prepared electrodes (150 mA/cm 2 ), both at a formate selectivity of 80%. Optical and microscopic analyses indicate improvements in deposition parameters could further enhance performance by reducing the catalyst particle size.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Parameter estimation for incidence angle modifier models for photovoltaic modules

We present methods to estimate parameters for models for the incidence angle modifier for simulating irradiance on a photovoltaic array. The incidence angle modifier quantifies the fraction of direct irradiance that is reflected away at the array’s face, as a function of the direct irradiance’s angle of incidence. Parameters can be estimated from data and the fitting method can be used to convert between models. We show that the model conversion procedure results in models that produce similar annual insolation on a fixed plane.

14 SOLAR ENERGY↗

DOE OSTI2021

Fermi-type particle acceleration from magnetic reconnection at the termination shock of a relativistic striped wind

An oblique-rotating pulsar generates a relativistic striped wind in a pulsar wind nebula (PWN). The termination shock of the PWN compresses the Poynting-flux-dominated flow and drives magnetic reconnection. By carrying out particle-in-cell simulations of the termination shock of the PWN, we study the shock structure as well as the energy conversion processes and particle acceleration mechanisms. With the recent advances in the numerical methods, we extend the simulations to the ultrarelativistic regime with a bulk Lorentz factor of up to γ 0 = 10 6 . Magnetic reconnection at the termination shock is highly efficient at converting magnetic energy to particle kinetic energy and accelerating particles to high energies. Similar to earlier studies, we find that the resulting energy spectra crucially depend on λ/d e (λ is the wavelength of the striped wind and de is the relativistic plasma skin depth). When λ/d e is large (λ ≳ 40d e ), the downstream particle spectra form a power-law distribution in the magnetically dominated relativistic wind regime. By analyzing particle trajectories and statistical quantities relevant to particle energization, we find that Fermi-type mechanism dominates the particle acceleration and power-law formation. We find that the results for particle acceleration are scalable as γ 0 and σ 0 increase to large values. The maximum energy for electrons and positrons can reach hundreds of TeV if the wind has a bulk Lorentz factor of γ0 ≈ 106 and a magnetization parameter of σ 0 = 10, which can explain the recent observations of high-energy gamma rays from PWNe

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

Reversible Gene Drive Mechanism Utilizing Trana Inactivating Paramutatlons In Insects (paramutale 0.9)

Drocco, Jeffery A.↗

DOE OSTI2023

Biofuel Air Emissions Analysis

U.S. has goals to produce 3 billion gallons of sustainable aviation fuel (SAF) annually by 2030, increasing to 35 billion gallons by 2050 to decarbonize the aviation sector. Meeting these production targets will require large number of biorefineries to be set up. However, ability to comply with federal air quality standards is prerequisite to being issued a construction permit. Negotiating the permitting process for a new biorefinery can be quite onerous and cost the investors significant time and money. Although there can be numerous reasons for delayed biorefinery construction, air permitting is fraught with pitfalls because the permitting process relies on precedence, which the future SAF biorefineries lack. NREL's Biofuel Air Emissions Analysis project is unique and innovative in terms of the tools, approaches, and analyses provided. NREL is the only national laboratory that is actively working at the intersection of Federal air quality regulations, emissions and air quality analysis across the supply chain, and process design. This project is focused on providing much needed data and analyses that address biorefinery air permitting. This project develops models and quantitative analyses and measures progress towards meeting air quality regulatory requirements. These models and methods are applied to analyze air permitting related to wastewater sludge to biofuel conversion pathways using hydrothermal liquefaction (HTL), impacts of HTL pathway on local and regional air quality including an assessment of health and equity impacts. In addition to filling research gaps, this project also disseminates the findings to the relevant stakeholders at BETO, other national labs, and regulatory agencies.

air quality↗

DOE OSTI2018

Radiation-Induced Lens Opacities among Interventional Cardiologists: Retrospective Assessment of Cumulative Eye Lens Doses

This study describes the retrospective lens dose calculation methods developed and applied within the European epidemiological study on radiation-induced lens opacities among interventional cardiologists. While one approach focuses on self-reported data regarding working practice in combination with available procedure-specific eye lens dose values, the second approach focuses on the conversion of the individual whole-body dose to eye lens dose. In contrast with usual dose reconstruction methods within an epidemiological study, a protocol is applied resulting in an individual distribution of possible cumulative lens doses for each recruited cardiologist, rather than a single dose estimate. In this way, the uncertainty in the dose estimate (from measurement uncertainty and variability among cardiologists) is represented for each individual. Eye lens dose and whole-body dose measurements have been performed in clinical practice to validate both methods, and it was concluded that both produce acceptable results in the framework of a dose-risk evaluation study. Optimal results were obtained for the dose to the left eye using procedure-specific lens dose data in combination with information collected on working practice. This method has been applied to 421 interventional cardiologists resulting in a median cumulative eye lens dose of 15.1 cSv for the left eye and 11.4 cSv for the right eye. From the individual cumulative eye lens dose distributions obtained for each cardiologist, maxima up to 9-10 Sv were observed, although with low probability. Since whole-body dose values above the lead apron are available for only a small fraction of the cohort and in many cases not for the entire working career, the second method has only been used to benchmark the results from the first approach. This study succeeded in improving the retrospective calculation of cumulative eye lens doses in the framework of radiation-induced risk assessment of lens opacities, but it remains dependent on self-reported information, which is not always reliable for early years. However, the calculation tools developed can also be used to make an assessment of the eye lens dose in current practice.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2019

Detection and monitoring of changes in metallic structures using multimode acoustic signals

Methods for detecting and monitoring changes in mechanical structures and in walls of pipes, vessels and storage tanks, using muitimode acoustic signal propagation and detection, are described. Acoustic signals having chosen amplitude-time-frequency characteristics excite multiple modes in the structure under investigation, are generated and received at a small number of accessible locations, such as the ends of pipes and the tops and bottoms of vessels and storage tanks, with the inspection region between transmit and receive transducers. Small mechanical changes lead to acoustic scattering and attenuation among the various modes, which are detectable as changes in received signal intensity. Such changes may include material loss, material conversion and material addition. Once the structure is characterized in a known condition, the present method may be used to monitor the structure at a later time to determine whether changes have taken place. Methods for effective temperature compensation are also described. In addition, various pipe geometries and complex pipe geometries involving elbows, flanges, and the like can be monitored.

42 ENGINEERING↗

DOE OSTI2023

Catalytic conversion of bio-mass derivable aliphatic alcohols to valuable alkenes or oxygenates

Disclosed is a catalyst system, its methods of preparation and its use for producing, among others, alkenes and/or saturated or unsaturated oxygenates and, which include at least one of an aldehyde and an acid (such as propyl aldehyde, acrolein, acrylic acid, isobutyl aldehyde, methacrolein, methacrylic acid), comprising subjecting the corresponding an alcohol or a diol selected from the group consisting of propanol, propanediol and isobutanol that is derivable from biomass, to a vapor phase process over the catalytic system described herein in the presence of a gas mixture of oxygen, air or nitrogen and/or other suitable diluting gas. In the case where one of 1-propanol, or 1,2-propanediol or 1,3-propanediol or a mixture thereof is subjected to a vapor phase catalytic process over the said catalytic system in the presence of air or oxygen, and a co-fed gas, such as nitrogen or other diluting gas, the product is at least one of propylene, propyl aldehyde, acrolein and acrylic acid. In the case where isobutanol is subjected to such a process, the product is at least one of isobutylene, isobutyl aldehyde, methacrolein and methacrylic acid. The catalyst system comprises a single catalytic zone or multi-catalytic zones, in each of which the composition of the co-feed and other reaction parameter can be independently controlled.

Lin, Manhua↗

DOE OSTI2016

Low temperature synthesis of hierarchical TiO 2 nanostructures for high performance perovskite solar cells by pulsed laser deposition

A promising way to advance perovskite solar cells is to improve the quality of the electron transport material e.g., titanium dioxide (TiO 2 ) in a direction that increases electron transport and extraction. Although dense TiO 2 films are easily grown in solution, efficient electron extraction suffers due to a lack of interfacial contact area with the perovskite. Conversely, mesoporous films do offer high surface-area-to-volume ratios, thereby promoting efficient electron extraction, but their morphology is relatively difficult to control via conventional solution synthesis methods. Here, a pulsed laser deposition method was used to assemble TiO 2 nanoparticles into TiO 2 hierarchical nanoarchitectures having the anatase crystal structure, and prototype solar cells employing these structures yielded power conversion efficiencies of ~ 14%. Our approach demonstrates a way to grow high aspect-ratio TiO 2 nanostructures for improved interfacial contact between TiO 2 and perovskite materials, leading to high electron-hole pair separation and electron extraction efficiencies for superior photovoltaic performance. In addition, compared to conventional solution-processed TiO 2 films that require 500 °C to obtain a good crystallinity, our relatively low temperature (300 °C) TiO 2 processing method may promote reduced energy-consumption during device fabrication as well as enable compatibility with various flexible polymer substrates.

14 SOLAR ENERGY↗

DOE OSTI2020

A Novel Laser 3D Printing Method for the Advanced Manufacturing of Protonic Ceramics

Protonic ceramics (PCs) with high proton conductivity at intermediate temperatures (300–600 °C) have attracted many applications in energy conversion and storage devices such as PC fuel/electrolysis cells, PC membrane reactors, hydrogen pump, hydrogen or water-permeable membranes, and gas sensors. One of the essential steps for fulfilling the practical utilization of these intermediate-temperature PC energy devices is the successful development of advanced manufacturing methods for cost-effectively and rapidly fabricating them with high energy density and efficiency in a customized demand. In this work, we developed a new laser 3D printing (L3DP) technique by integrating digital microextrusion-based 3D printing and precise and rapid laser processing (sintering, drying, cutting, and polishing), which showed the capability of manufacturing PCs with desired complex geometries, crystal structures, and microstructures. The L3DP method allowed the fabrication of PC parts such as pellets, cylinders, cones, films, straight/lobed tubes with sealed endings, microchannel membranes, and half cells for assembling PC energy devices. The preliminary measurement of the L3DP electrolyte film showed a high proton conductivity of ≈7 × 10−3 S/cm. This L3DP technique not only demonstrated the potential to bring the PCs into practical use but also made it possible for the rapid direct digital manufacturing of ceramic-based devices.

08 HYDROGEN↗

DOE OSTI2020

Na + -gated water-conducting nanochannels for boosting CO 2 conversion to liquid fuels

Robust, gas-impeding water-conduction nanochannels that can sieve water from small gas molecules such as hydrogen (H 2 ), particularly at high temperature and pressure, are desirable for boosting many important reactions severely restricted by water (the major by-product) both thermodynamically and kinetically. Identifying and constructing such nanochannels into large-area separation membranes without introducing extra defects is challenging. We found that sodium ion (Na + )–gated water-conduction nanochannels could be created by assembling NaA zeolite crystals into a continuous, defect-free separation membrane through a rationally designed method. Highly efficient in situ water removal through water-conduction nanochannels led to a substantial increase in carbon dioxide (CO 2 ) conversion and methanol yield in CO 2 hydrogenation for methanol production.

Science & Technology - Other Topics↗

DOE OSTI2025

Transforming Boron Carbon Nitride: A Carbon-to-Oxygen Switch to Boost Propane Oxidative Dehydrogenation

Hexagonal boron nitride (h-BN) catalysts exhibit high alkene selectivity in the oxidative dehydrogenation of propane (ODHP). Nevertheless, the conversion-selectivity trade-off persisted primarily due to the low density of oxygen-containing boron active species, while simple and controllable modification strategies for h-BN still face challenges. Herein, we developed an in situ carbon-to-oxygen switch strategy within a tailored boron carbon nitride (BCN) framework, in which uniformly embedded B–C 3 were transformed into B–O 3 via oxidative treatment (denoted as BNO x ). The structural evolution from B–C 3 to B–O 3 was well characterized by spectroscopy and soft X-ray absorption techniques. The resulting BNO x catalysts, enriched with B–O 3 units, demonstrated performance in ODHP, achieving a propane conversion of 50.4% with 32.7% olefin yield at 500 °C. Density functional theory (DFT) calculations confirmed that B–O 3 species preferentially lower activation barriers, rendering the process thermodynamically more favorable. In conclusion, this work introduced an in situ reconstruction method for atomic-level heteroatom-engineered h-BN catalysts, opening an avenue for advanced catalyst design across energy conversion systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

A novel immunofluorescence method to visualize microtubules in the antiparallel overlaps of microtubule-plus ends in the anaphase and telophase midzone

Cell division, in which duplicated chromosomes are separated into two daughter cells, is the most dynamic event during cell proliferation. Chromosome movement is powered mainly by microtubules, which vary in morphology and are organized into characteristic structures according to mitotic progression. During the later stages of mitosis, antiparallel microtubules form the spindle midzone, and the irregular formation of the midzone often leads to failure of cytokinesis, giving rise to the unequal segregation of chromosomes. However, it is difficult to analyze the morphology of these microtubules because microtubules in the antiparallel overlaps of microtubule-plus ends in the midzone are embedded in highly electron-dense matrices, impeding the access of anti-tubulin antibodies to their epitopes during immunofluorescence staining. Here, we developed a novel method to visualize selectively antiparallel microtubule overlaps in the midzone. When cells are air-dried before fixation, aligned α-tubulin staining is observed and colocalized with PRC1 in the center of the midzone of anaphase and telophase cells, suggesting that antiparallel microtubule overlaps can be visualized by this method. In air-dried cells, mCherry-α-tubulin fluorescence and β-tubulin staining show almost the same pattern as α-tubulin staining in the midzone, suggesting that the selective visualization of antiparallel microtubule overlaps in air-dried cells is not attributed to an alteration of the antigenicity of α-tubulin. Taxol treatment extends the microtubule filaments of the midzone in air-dried cells, and nocodazole treatment conversely decreases the number of microtubules, suggesting that unstable microtubules are depolymerized during the air-drying method. It is of note that the air-drying method enables the detection of the disruption of the midzone and premature midzone formation upon Aurora B and Plk1 inhibition, respectively. These results suggest that the air-drying method is suitable for visualizing microtubules in the antiparallel overlaps of microtubule-plus ends of the midzone and for detecting their effects on midzone formation. - Highlights: • A novel method to visualize antiparallel microtubule overlaps is developed. • Unstable microtubules are depolymerized during an air-drying method. • This method can detect the effect of compounds on antiparallel microtubule overlaps.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2025

Compositionally Complex Spinel Oxides as Conversion Anodes for Lithium-Ion Batteries

Four different compositionally complex multicomponent M 3 O 4 spinels containing 5–8 distinct metals were prepared by a rapid combustion synthesis method or solvothermal synthesis. High resolution synchrotron X-ray diffraction patterns show that the materials consist primarily of spinel phases with small amounts of rock salt impurities, and, in several samples, a minor amount of contracted spinel phase. Materials were investigated as conversion anodes in lithium half-cells and delivered significantly higher capacities than two-component MgFe 2 O 4 made by combustion synthesis. X-ray absorption near-edge structure (XANES) was used to estimate the oxidation states of the metals in the pristine, lithiated (discharged) and delithiated (charged) materials to better understand the redox processes in half cells that led to the improvement. Co, Ni, and Zn are reduced to low oxidation states during lithiation (cell discharge) but are only partially oxidized. The presence of a conductive metallic network that forms after lithiation is thought to account for the improved electrochemical characteristics. Interestingly, in most of the samples, iron is not fully reduced during initial lithiation unlike what happens with a set of related high entropy spinel ferrites studied previously. Finally, the improved electrochemical properties of these materials illustrates both the advantages of complexity and the difficulties in predicting their behavior.

25 ENERGY STORAGE↗