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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

ProCAFD: Computer-aided Tool for Sustainable Process Synthesis, Intensification and Hybrid solutions

Process industry is always in quest for innovative designs which are both efficient, safe and sustainable. The feasible search space of all unit operations that can be combined to generate process flowsheet alternatives for a given synthesis problem can be large and difficult to manually navigate in order to determine the best processing route. Therefore, it is helpful to utilize computer-aided methods and tools to enumerate, analyze and determine within the design space, the more sustainable processes. In this study, an integrated computer-aided method and corresponding software-tool that’s capable of generating and searching the entire design space for more sustainable process options is presented. In this work a comprehensive analysis method consisting of economic, life cycle, sustainability and process safety indicators is used to identify process bottlenecks on the selected alternative which are translated to design targets. Matching of these design targets minimizes/eliminates the process hot-spots and, thereby generating non-trade-off innovative process designs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Final Report: Vapor Transport Deposition for Thin Film III-V Photovoltaics

Silicon, the dominant photovoltaic (PV) technology, is reaching its fundamental performance limits as a single absorber/junction technology. Higher efficiency devices are needed to reduce cost further because the balance of systems account for about two-thirds of the overall cost of the solar electricity. III-V semiconductors such as GaAs are used to make the highest-efficiency photovoltaic devices, but the costs of manufacture are much too high for non-concentrated terrestrial applications. The cost of III-V’s is driven by two factors: (1) metal-organic chemical vapor deposition (MOCVD), the dominant growth technology, employs expensive, toxic and pyrophoric gas-phase precursors, and (2) the growth substrates conventionally required for high-performance devices are monocrystalline III-V wafers. The primary goal of this project was to show that close-spaced vapor transport (CSVT), using water vapor as a transport agent, is a scalable deposition technology for growing low-cost epitaxial III-V photovoltaic devices. The secondary goal was to integrate those devices on Si substrates for high-efficiency tandem applications using interface nanopatterning to address the lattice mismatch. In the first task, we developed a CSVT process that used only safe solid-source powder precursors to grow epitaxial GaAs with controlled n and p doping and mobilities/lifetimes similar to that obtainable via MOCVD. Using photoelectrochemical characterization, we showed that the best material had near unity internal quantum efficiency for carrier collection and minority carrier diffusions lengths in of ~ 8 μm, suitable for PV devices with >25% efficiency. In the second task we developed the first pn junction photovoltaics using CSVT and showed unpassivated structures with open circuit photovoltages > 915 mV and internal quantum efficiencies >0.9. We also characterized morphological and electrical defects and identified routes to reduce those defects. In task three we grew epitaxial ternary GaAsxP 1-x and In 0.5 Ga 0.5 P alloys, with composition set by the ratio of GaAs/GaP or InP/GaP mixed as the source powder. GaAs 0.3 P 0.7 has the appropriate bandgap to serve as a top cell on Si and In 0.5 Ga 0.5 P is near the composition used as a surface passivation layer on GaAs pn junction photovoltaics. In the final task we demonstrated III-V selective area epitaxy using CSVT as a first step toward the growth of III-V micro- or nanostructures for an integrated tandem solar cell on Si. We also found that direct epitaxial growth on Si appears to be impossible in the current H 2 O-CSVT reactor design, likely due to the formation of SiO x . This work sets the stage for targeted development of an improved CSVT process and for the scale up of the proof-of-concept work from a research to manufacturing-relevant platform. Replacing H 2 O as a transport agent with HCl would provide the ability to deposit directly on Si by avoiding oxide formation and to allow for the deposition of Al-containing alloys that would otherwise oxidize. Improved engineering design and implementation of an in-line multi-station CSVT would allow for direct deposition of device structures in a single system.

14 SOLAR ENERGY↗
NASA NTRS1983

A study of dirigibles for use in the Peruvian Selva Central region

A study to evaluate dirigibles as transport vehicles in the mainly undeveloped and heavily forested Selva Central region of Peru is discussed. The basic requirements for dirigible service in the region are described, including those pertaining to cargoes and routes, airports, weather conditions, ground facilities, operations and maintenance base, hangars, ballast, and helium supply. Dirigible types, sizes, and economics were analyzed, and the analytical methods and results are reported. Total costs are determined and compared with those for other aircraft. It is concluded that dirigibles can be used as transport in the Selva Central and that conventional dirigibles in normal operation will require expansion of exisiting airfields. Conventional dirigibles are more economical as their size increases and are cost effective compared to selected aircraft.

Mayer, N. J.↗
DOE OSTI2023

Direct Conversion of Methane to Ethylene and Acetylene over an Iron-Based Metal–Organic Framework

Conversion of methane (CH 4 ) to ethylene (C 2 H 4 ) and/or acetylene (C 2 H 2 ) enables routes to a wide range of products directly from natural gas. However, high reaction temperatures and pressures are often required to activate and convert CH 4 controllably, and separating C 2+ products from unreacted CH 4 can be challenging. Here, we report the direct conversion of CH 4 to C 2 H 4 and C 2 H 2 driven by non-thermal plasma under ambient (25 °C and 1 atm) and flow conditions over a metal–organic framework material, MFM-300(Fe). The selectivity for the formation of C 2 H 4 and C 2 H 2 reaches 96% with a high time yield of 334 μmol g cat –1 h –1 . At a conversion of 10%, the selectivity to C 2+ hydrocarbons and time yield exceed 98% and 2056 μmol g cat –1 h –1 , respectively, representing a new benchmark for conversion of CH 4 . In situ neutron powder diffraction, inelastic neutron scattering and solid-state nuclear magnetic resonance, electron paramagnetic resonance (EPR), and diffuse reflectance infrared Fourier transform spectroscopies, coupled with modeling studies, reveal the crucial role of Fe–O(H)–Fe sites in activating CH 4 and stabilizing reaction intermediates via the formation of an Fe–O(CH 3 )–Fe adduct. In addition, a cascade fixed-bed system has been developed to achieve online separation of C 2 H 4 and C 2 H 2 from unreacted CH 4 for direct use. Integrating the processes of CH 4 activation, conversion, and product separation within one system opens a new avenue for natural gas utility, bridging the gap between fundamental studies and practical applications in this area.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Anisotropic phase segregation and migration of Pt in nanocrystals en route to nanoframe catalysts

Compositional heterogeneity in shaped, bimetallic nanocrystals offers additional variables to manoeuvre the functionality of the nanocrystal. However, understanding how to manipulate anisotropic elemental distributions in a nanocrystal is a great challenge in reaching higher tiers of nanocatalyst design. In this study, we present the evolutionary trajectory of phase segregation in Pt-Ni rhombic dodecahedra. The anisotropic growth of a Pt-rich phase along the $\langle$111$\rangle$ and $\langle$200$\rangle$ directions at the initial growth stage results in Pt segregation to the 14 axes of a rhombic dodecahedron, forming a highly branched, Pt-rich tetradecapod structure embedded in a Ni-rich shell. With longer growth time, the Pt-rich phase selectively migrates outwards through the 14 axes to the 24 edges such that the rhombic dodecahedron becomes a Pt-rich frame enclosing a Ni-rich interior phase. The revealed anisotropic phase segregation and migration mechanism offers a radically different approach to fabrication of nanocatalysts with desired compositional distributions and performance.

36 MATERIALS SCIENCE↗
DOE OSTI2018

GaAs Solar Cells on Nanopatterned Si Substrates

Integrating III-Vs onto Si is a promising route toward tandem photovoltaics and cost mitigation of III-V substrates. While many III-V/Si photovoltaic integration approaches have been studied, epitaxial growth on Si allows for fewer processing steps compared to other approaches. However, current epitaxial pathways utilize expensive techniques, such as thermal cycle annealing or thick buffer layers to control defect densities, undermining the low-cost goal of integrating III-Vs with Si. Here, we present single-junction GaAs solar cells grown directly on Si using selective area growth as an alternative low-cost technique to control material quality with a much thinner buffer. We demonstrate a 10.4%-efficient GaAs device grown on a V-grooved Si substrate, which achieved an antiphase domain-free III-V/Si interface and a threading dislocation density of 2 x 107 cm-2, despite the lack of a graded buffer. We compare this growth on V-grooved Si to solar cells grown on polished Si with and without a patterned silica buffer layer, which demonstrate efficiencies of 6.5% and 6.8%, respectively; the polished Si was patterned using nanoimprint lithography, which is a low-cost patterning technique compatible with III-V selective area growth. Cracking is found to be a critical challenge that hinders solar cell performance and is exacerbated by the V-grooved Si surface topography. The results in this paper provide a promising pathway toward high-efficiency, low-cost III-V/Si tandem photovoltaics.

14 SOLAR ENERGY↗
DOE OSTI2020

Leveraging Multiple Connected Traffic Light Signals in an Energy-Efficient Speed Planner

Connecting automated vehicles to traffic lights can lead to significant energy savings by enabling them to pass through intersections in an energy-efficient way without unnecessary stops. A cellular-based communication system connecting multiple traffic lights can help realize the full potential of energy-efficient driving at intersections. Thus, we propose a hierarchical speed planner that can leverage information from multiple connected traffic lights. The proposed speed planner consists of two modules: a green window selector and a reference trajectory generator. The green window selector, based on Dijkstra’s algorithm, finds a series of "green windows" for connected traffic lights that builds an energy-optimal path for vehicles to follow. The reference trajectory generator finds optimal entering times, based on the selected green window at each intersection, and then computes reference trajectories. Deriving and using analytical optimal entering speeds as a function of entering times allows us to guarantee the computational simplicity suitable for real-time implementation. We also demonstrate how to balance energy and traffic flow perspectives in the reference trajectory generator. Lastly, a high-fidelity simulation framework is used to evaluate the proposed speed planner and quantify the extent to which it can save energy in various real-world urban route scenarios.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2014

AVTA Federal Fleet PEV Readiness Data Logging and Characterization Study for the National Park Service: Golden Gate National Recreation Area

Battelle Energy Alliance, LLC, managing and operating contractor for the U.S. Department of Energy's Idaho National Laboratory, is the lead laboratory for U.S. Department of Energy Advanced Vehicle Testing. Battelle Energy Alliance, LLC contracted with Intertek Testing Services, North America (ITSNA) to collect data on federal fleet operations as part of the Advanced Vehicle Testing Activity's Federal Fleet Vehicle Data Logging and Characterization study. The Advanced Vehicle Testing Activity study seeks to collect data to validate the utilization of advanced electric drive vehicle transportation. This report focuses on the Golden Gate National Recreation Area (GGNRA) fleet to identify daily operational characteristics of select vehicles and report findings on vehicle and mission characterizations to support the successful introduction of plug-in electric vehicles (PEVs) into the agencies' fleets. Individual observations of these selected vehicles provide the basis for recommendations related to electric vehicle adoption and whether a battery electric vehicle or plug-in hybrid electric vehicle (PHEV) (collectively PEVs) can fulfill the mission requirements. GGNRA identified 182 vehicles in its fleet, which are under the management of the U.S. General Services Administration. Fleet vehicle mission categories are defined in Section 4, and while the GGNRA vehicles conduct many different missions, only two (i.e., support and law enforcement missions) were selected by agency management to be part of this fleet evaluation. The selected vehicles included sedans, trucks, and sport-utility vehicles. This report will show that battery electric vehicles and/or PHEVs are capable of performing the required missions and providing an alternative vehicle for support vehicles and PHEVs provide the same for law enforcement, because each has a sufficient range for individual trips and time is available each day for charging to accommodate multiple trips per day. These charging events could occur at the vehicle home base, high-use work areas, or intermediately along routes that the vehicles frequently travel. Replacement of vehicles in the current fleet would result in significant reductions in the emission of greenhouse gases and petroleum use, while also reducing fuel costs. The San Francisco Bay Area is a leader in the adoption of PEVs in the United States. PEV charging stations, or more appropriately identified as electric vehicle supply equipment, located on the GGNRA facility would be a benefit for both GGNRA fleets and general public use. Fleet drivers and park visitors operating privately owned PEVs benefit by using the charging infrastructure. ITSNA recommends location analysis of the GGNRA site to identify the optimal placement of the electric vehicle supply equipment station. ITSNA recognizes the support of Idaho National Laboratory and ICF International for their efforts to initiate communication with the National Parks Service and GGNRA for participation in the study. ITSNA is pleased to provide this report and is encouraged by the high interest and support from the National Park Service and GGNRA personnel.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2012

Remediation of Mercury-Contaminated Storm Sewer Sediments from the West End Mercury Area at the Y-12 National Security Complex in Oak Ridge, Tennessee - 12061

The Y-12 National Security Complex in Oak Ridge, TN has faced an ongoing challenge from mercury entrapped in soils beneath and adjacent to buildings, storm sewers, and process pipelines. Previous actions to reduce the quantity and/or mobilization of mercury-contaminated media have included plugging of building floor drains, cleaning of sediment and sludge from sumps, manholes, drain lines, and storm sewers, lining/relining of storm sewers and replacement of a portion of the storm sewer trunk line, re-routing and removal of process piping, and installation of the Central Mercury Treatment System to capture and treat contaminated sump water. Despite the success of these actions, mercury flux in the storm sewer out-falls that discharge to Upper East Fork Poplar Creek (UEFPC) continues to pose a threat to long-term water quality. A video camera survey of the storm sewer network revealed several sections of storm sewer that had large cracks, separations, swells, and accumulations of sediment/sludge and debris. The selected remedy was to clean and line the sections of storm sewer pipe that were determined to be primary contributors to the mercury flux in the storm sewer out-falls. The project, referred to as the West End Mercury Area (WEMA) Storm Sewer Remediation Project, included cleaning sediment and debris from over 2,460 meters of storm sewer pipe followed by the installation of nearly 366 meters of cure-in-place pipe (CIPP) liner. One of the greatest challenges to the success of this project was the high cost of disposal associated with the mercury-contaminated sludge and wastewater generated from the storm sewer cleaning process. A contractor designed and operated an on-site wastewater pre-treatment system that successfully reduced mercury levels in 191 cubic meters of sludge to levels that allowed it to be disposed at Nevada Nuclear Security Site (NNSS) disposal cell as a non-hazardous, low-level waste. The system was also effective at pre-treating over 1,514,000 liters of wastewater to levels that met the waste acceptance criteria for the on-site West End [wastewater] Treatment Facility (WETF). This paper describes the storm sewer cleaning and lining process and the methods used to process the mercury-contaminated sludge and wastewater, as well as several 'lessons learned' that would be relevant to any future projects involving storm sewer cleaning and debris remediation. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

High‐Concentration Alcohol Generation in Bipolar Membrane CO Electrolyzer

Electrochemical reduction of carbon dioxide and carbon monoxide offers an electricity‐powered route to make multicarbon liquid products. However, in conventional systems employing anion exchange membranes (AEMs), significant liquid product crossover leads to dilute product streams, increasing separation costs; and also produces unwanted anodic oxidation, further decreasing overall efficiency. Here, we report a forward‐biased bipolar membrane (FB‐BPM) system that achieves <10% liquid product crossover while sustaining a highly alkaline environment near the cathode, suppressing ethylene and hydrogen and favoring liquid products. By tuning catalyst composition to modulate the adsorption of *H and *OH, we steer selectivity toward acetate and alcohols. Using the FB‐BPM system, we achieve >25 wt% acetate on CuZn and >15 wt% alcohols on CuSn directly from the cathode outlet stream.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

A multiscale combustion model formulation for NO x predictions in hydrogen enriched jet flames

Here the present paper investigates the role of combustion models and kinetic mechanisms on the prediction of NO x emissions in a turbulent combustion system where conventional and unconventional routes are equally important for NO x formation. To this end, a lab-scale combustion system working in Moderate and Intense Low-oxygen Dilution (MILD) conditions, namely the Adelaide Jet in Hot Co-flow (JHC) burner, is targeted. The Eddy Dissipation Concept (EDC) and the Partially-Stirred Reactor (PaSR) models are used for turbulence-chemistry interactions. The KEE and GRI2.11 chemical mechanisms are employed. The results show that the choice of the combustion model has a higher impact than the selection of the kinetic mechanism for the investigated cases, indicating that biases in the turbulent reactive flow closure are as important, if not more, as the level of the accuracy of the chemical scheme employed. Moreover, the sensitivity of the NO emissions to the uncertain kinetic parameters of the rate-limiting reactions of the NNH pathway is found to be significant when a detailed kinetic mechanism is used. An engineering modification of the PaSR combustion model is proposed to account for the different chemical time scales of fuel oxidation reactions and NO x formation pathways. It shows an equivalent impact on the emissions of NO than the uncertainty in the NNH pathway kinetics. At the cost of introducing a negligible mass imbalance, the adjustment leads to improved predictions of NO. The investigation establishes a possibility for the engineering modeling of NO formation in turbulent flames with a finite-rate chemistry combustion model that can incorporate a detailed mechanism at an affordable computational cost.

08 HYDROGEN↗
DOE OSTI2021

Substituted ALPO-5 Zeolites as Promising O 2 Sorption Pump Materials: A Density Functional Theory Study

Many chemical processes depend on having an environment that is low in oxygen partial pressure (P O2 < 100 Pa); sorption pumps are a promising route to establishing that environment by either oxygen pumping or oxygen separation from an inert gas. Near ambient sorption-based processes rely on either pressure or thermal swings, requiring no moving parts, no electricity, and neither very high nor very low temperatures. In this work, we use ab initio calculations to explore zeolites as a class of materials for sorption based oxygen pumping/separation. Our calculations indicate that while the neat ALPO-5 zeolite does not adsorb O 2 , O 2 does adsorb on zeolites selectively substituted with transition metals and metalloids and hence, can enable separation and pumping. ALPO-5 substituted with Si, Ge, Sn, Pd, Pt, Ti, V, Cr, Mn, Zr, Mo, Hf, W, Ce, and Pr provides adsorption energies ranging from -0.19 to -3.92 eV, (-) indicates exothermic process. Additionally, we provide a comprehensive understanding of what controls the adsorption energy: 1) the substi-tutions must be able to adopt an oxidation state that is more positive than the cation it replaces, and 2) the size of the pore into which the O 2 adsorbs to the wall. Additionally, we conduct a ther-modynamic analysis of a thermal swing cycle to approximate the optimal O 2 binding energy for 2 low energy O 2 pumping/separation. We find that the minimum energy cost likely occurs when the adsorption energy is in the range of 0.75 – 1.00 eV (72 – 97 kJ·mol -1 ), which corresponds to Ge, V, Pt, or Ce substituted ALPO-5.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Revealing EDL-driven reduction mechanisms in binary, ternary, and quaternary fluorinated electrolytes via an integrated MD–DFT–ML framework

Accurately predicting solid electrolyte interphase (SEI) formation requires explicitly resolving the electric double layer (EDL) structure, which deviates significantly from that of the bulk electrolyte. Although an established molecular dynamics (MD) and Density Functional Theory (DFT) framework can model SEI formation by evaluating reduction reactions of local clusters in the EDL, it suffers from a combinatorial computational bottleneck. To overcome this limitation, we introduce a machine-learning-accelerated simulation workflow (MD–DFT–ML), integrating a gradient-boosted regression model trained on EDL composition data to efficiently predict reduction potentials. We apply this framework to seven fluorinated electrolytes comprising fluorinated anions, a fluorinated ester solvent, two types of diluent (ion-solvating ester vs. non-solvating ether), and an FEC additive. The analysis shows that the EDL selectively accumulates cation-binding species; consequently, the non–cation-binding ether diluent rarely enters the EDL and makes minimal contributions to SEI formation. DFT calculations on statistically representative EDL clusters provide reduction potentials and fluorine-release pathways, while the ML model, which substantially reduces the DFT workload, predicts cluster reduction energies with a mean absolute error of 0.1 eV. The combined MD–DFT–ML approach also quantifies contributions from different sources to LiF formation in the SEI. This methodology establishes a generalizable route for multiscale modeling electrolyte and interphase design for next-generation electrochemical energy-storage systems.

DFT-MD-ML workflow↗
NASA NTRS2015

Non-Intrusive, Distributed Gas Sensing Technology for Advanced Spacesuits

Chemical sensors for monitoring gas composition, including oxygen, humidity, carbon dioxide, and trace contaminants are needed to characterize and validate spacesuit design and operating parameters. This paper reports on the first prototypes of a non-intrusive gas sensing technology based on flexible sensitive patches positioned inside spacesuit prototypes and interrogated by optical fibers routed outside the suit, taking advantage of the transparent materials of the suit prototypes. The sensitive patches are based on luminescent materials whose emission parameters vary with the partial pressure of a specific gas. Patches sensitive to carbon dioxide, humidity, oxygen, and ammonia have been developed, and their preliminary characterization in the laboratory using Mark III-like helmet parts is described. The first prototype system consists of a four-channel fiber optic luminescent detector that can be used to monitor any of the selected target gases at four locations. To switch from one gas to another we replace the (disposable) sensor patches and adjust the system settings. Repeatability among sensitive patches and of sensor performance from location to location has been confirmed, assuring that suit engineers will have flexibility in selecting multiple sensing points, fitting the sensor elements into the spacesuit, and easily repositioning the sensor elements as desired. The evaluation of the first prototype for monitoring carbon dioxide during washout studies in a space suit prototype is presented.

Delgado, Jesus↗
DOE OSTI2023

Non-reactive facet specific adsorption as a route to remediation of chlorinated organic contaminants

The present work quantifies metal-contaminant interactions between palladium substrates and three salient chlorinated organic contaminants, namely trichloroethylene 1,3,5-trichlorobenzene (TCB), and 3,3′,4,4′-tetrachlorobiphenyl (PCB77). Given that Pd is one of the conventional catalytically active materials known for contaminant removal, maximizing catalytic efficiency through optimal adsorption dynamics reduces the cost of remediation of contaminants that are persistent water pollutants chronically affecting public health. Adsorption efficiency analyses from all-atom molecular dynamics (MD) simulations advance the understanding of reaction mechanisms available from density functional theory (DFT) calculations to an extractable feature scale that can fit the parametric design of supported metal catalytic systems and feed into high throughput catalyst selection. Data on residence time, site-specific adsorption, binding energies, packing geometries, orientation profiles, and the effect of adsorbate size show the anomalous behaviour of organic contaminant adsorption on the undercoordinated {110} surface as compared to the {111} and {100} surfaces. The intermolecular interaction within contaminants from molecular dynamics simulation exhibits refreshing results than ordinary single molecule density functional theory calculation. Since complete adsorption and dechlorination is an essential step for chlorinated organic contaminant remediation pathways, the presented profiles provide essential information for designing efficient remediation systems through facet-controlled palladium nanoparticles.

Guo, Hao↗
DOE OSTI2020

Metabolites of Tobacco- and E-Cigarette-Related Nitrosamines Can Drive Cu 2+ -Mediated DNA Oxidation

Nitrosamine metabolites resulting from cigarette smoking and E-cigarette (E-cig) vaping cause DNA damage that can lead to genotoxicity. While DNA adducts of metabolites of nitrosamines 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK) and N-nitrosonornicotine (NNN) are well-known tobacco-related cancer biomarkers, only a few studies implicate NNN and NNK in DNA oxidation in humans. NNK and NNN were found in the urine of E-cigarette users who never smoked cigarettes. This paper proposes the first chemical pathways of DNA oxidation driven by NNK and NNN metabolites in redox reactions with Cu 2+ and NADPH leading to reactive oxygen species (ROS). A microfluidic array with thin films of DNA and metabolic enzymes that make metabolites of NNN and NNK in the presence of Cu 2+ and NADPH was used to estimate relative rates of DNA oxidation. Detection by electrochemiluminescence (ECL) employed a new ECL dye [Os(tpy-benz-COOH) 2 ] 2+ that is selective for and sensitive to the primary DNA oxidation product 8-oxo-7,8-dihydro-2-deoxyguanosine (8-oxodG) in DNA. Enzyme–DNA films on magnetic beads were used to produce nitrosamine metabolites that enter ROS-forming redox cycles with Cu 2+ and NADPH, and liquid chromatography–mass spectrometry (LC–MS) was used to quantify 8-oxodG and identify metabolites. ROS were detected by optical sensors. Metabolites of NNK and NNN + Cu 2+ + NADPH generated relatively high rates of DNA oxidation. Lung is the exposure route in smoking and vaping, human lung tissue contains Cu 2+ and NADPH, and lung microsomal enzymes gave the highest rates of DNA oxidation in this study. Furthermore, E-cigarette vapor contains 6-fold more copper than that in cigarette smoke, which could exacerbate DNA oxidation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Carbon-negative production of acetone and isopropanol by gas fermentation at industrial pilot scale

Many industrial chemicals that are produced from fossil resources could be manufactured more sustainably through fermentation. In this work, we describe the development of a carbon-negative fermentation route to producing the industrially important chemicals acetone and isopropanol from abundant, low-cost waste gas feedstocks, such as industrial emissions and syngas. Using a combinatorial pathway library approach, we first mined a historical industrial strain collection for superior enzymes that we used to engineer the autotrophic acetogen Clostridium autoethanogenum. Next, we used omics analysis, kinetic modeling and cell-free prototyping to optimize flux. Finally, we scaled-up our optimized strains for continuous production at rates of up to ~3 g/L/h and ~90% selectivity. Life cycle analysis confirmed a negative carbon footprint for the products. Unlike traditional production processes, which result in release of greenhouse gases, our process fixes carbon. These results show that engineered acetogens enable sustainable, high-efficiency, high-selectivity chemicals production. We expect that our approach can be readily adapted to a wide range of commodity chemicals.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

A Multi-Criteria Approach to Camera Motion Design for Volume Data Animation

We present an integrated camera motion design and path generation system for building volume data animations. Creating animations is an essential task in presenting complex scientific visualizations. Existing visualization systems use an established animation function based on keyframes selected by the user. This approach is limited in providing the optimal in-between views of the data. Alternatively, computer graphics and virtual reality camera motion planning is frequently focused on collision free movement in a virtual walkthrough. For semi-transparent, fuzzy, or blobby volume data the collision free objective becomes insufficient. Here, we provide a set of essential criteria focused on computing camera paths to establish effective animations of volume data. Our dynamic multi-criteria solver coupled with a force-directed routing algorithm enables rapid generation of camera paths. Once users review the resulting animation and evaluate the camera motion, they are able to determine how each criterion impacts path generation. In this paper, we demonstrate how incorporating this animation approach with an interactive volume visualization system reduces the effort in creating context-aware and coherent animations. This frees the user to focus on visualization tasks with the objective of gaining additional insight from the volume data.

42 ENGINEERING↗