Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “pathway engineering”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Side chain engineering control of mixed conduction in oligoethylene glycol-substituted polythiophenes

A major limitation for polymeric mixed ionic/electronic conductors (MIECs) is the trade-off between ionic and electronic conductivity; changes made that improve one typically hinder the other. In order to address this fundamental problem, this work provides insight into ways that we could improve one type of conduction without hindering the other. Here, we investigated a common oligoethylene glycol side chain polymer by adjusting the oxygen atom content and position, providing structural insights for materials that better balanced the two conduction pathways. The investigated polymer series showed the prototypical conflict between ionic and electronic conduction for oxygen atom content, with increasing oxygen atom content increasing ionic conductivity, but decreasing electronic conductivity; however, by increasing the oxygen atom distance from the polymer backbone, both ionic and electronic conductivity could be improved. Following these rules, we show that poly(3-(methoxyethoxybutyl)thiophene), when blended with lithium bistrifluoromethanesulfonimide (LiTFSI), matches the ionic conductivity of a comparable MIEC [poly(3-(methoxyethoxyethoxymethyl)thiophene)], while simultaneously showing higher electronic conductivity, highlighting the potential of this design strategy. We also provide strategies for tuning the MIEC performance to fit a desired application, depending on if electronic, ionic, or balanced conduction is most important. These results have implications beyond just polythiophene-based MIECs, as these strategies for balancing backbone crystallization and coordinating group interconnectivity apply for all semicrystalline conjugated polymers.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Volvo Pathway to Cost-Effective Commercialized Freight Efficiency (SuperTruck 2)

Volvo’s SuperTruck 2 (ST2) built on the success of the SuperTruck 1 (ST1) project, with the objective to research, develop, and demonstrate a Class 8 long-haul tractor-trailer concept truck designed with an integrated approach to maximize freight efficiency and achieve the following goals: - Greater than 100% improvement in vehicle freight efficiency (FE) on a ton-mile-per-gallon basis, with a stretch goal of 120% improvement relative to a 2009 baseline. - Greater than or equal to 55% engine brake thermal efficiency (BTE) demonstrated in an operational engine at a 65-mph cruise point on a dynamometer. - Develop technologies that are commercially cost effective in terms of a simple payback. This cooperative agreement with the US Department of Energy (DOE) had a total project cost of $40,000,000 with a 50% cost share, or $20,000,000, paid by the DOE. This project was awarded to Volvo Technology of America, LLC, who was the prime recipient and project lead. Metalsa, Michelin, Wabash, Bergstrom, University of Michigan, Oak Ridge National Laboratory, Johnson Matthey, Knight Transportation, Wegmans, and Motivo were partners / sub-recipients in this project.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2022

Phenomenological Model of Nonlinear Dynamics and Deterministic Chaotic Gas Migration in Bentonite: Experimental Evidence and Diagnostic Parameters

Understanding gas migration in compacted clay materials, e.g., bentonite and claystone, is important for the design and performance assessment of an engineered barrier system of a radioactive waste repository system, as well as many practical applications. Existing field and laboratory data on gas migration processes in low-permeability clay materials demonstrate the complexity of flow and transport processes, including various types of instabilities, caused by nonlinear dynamics of coupled processes of liquid–gas exchange, dilation, fracturing, fracture healing, etc., which cannot be described by classical models of fluid dynamics in porous media. We here show that the complexity of gas migration processes can be explained using a phenomenological concept of nonlinear dynamics and deterministic chaos theory. To do so, we analyzed gas pressure and gas influx (i.e., input) and outflux (i.e., output), recorded during the gas injection experiment in the compact Mx80-D bentonite sample, and calculated a set of the diagnostic parameters of nonlinear dynamics and chaos, such a global embedding dimension, a correlation dimension, an information dimension, and a spectrum of Lyapunov exponents, as well as plotted 2D and 3D pseudo-phase-space strange attractors, based on the univariate influx and outflux time series data. These results indicate the presence of phenomena of low-dimensional deterministic chaotic behavior of gas migration in bentonite. In particular, during the onset of gas influx in the bentonite core, before the breakthrough, the development of gas flow pathways is characterized by the process of chaotic gas diffusion. After the breakthrough, with inlet-to-outlet movement of gas, the prevailing process is chaotic advection. During the final phase of the experiment, with no influx to the sample, the relaxation pattern of gas outflux is resumed back to a process of chaotic diffusion. The types of data analysis and a proposed phenomenological model can be used to establish the basic principles of experimental data-gathering, modeling predictions, and a research design.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Genetically engineered oleaginous yeast Lipomyces starkeyi for sesquiterpene a-zingiberene production

In this study we demonstrate that transgenic Lipomyces starkeyi strains expressing a ?-zingiberene synthase gene from Lemon basil or Hall’s panicgrass can produce up to 17 mg/l of ?-zingiberene in yeast extract peptone dextrose (YPD) medium containing 4% glucose. Following these findings, the transgenic strain was examined in 8% glucose media with C/N ratios of 20 or 80, and YPD. YPD medium resulted in 59.2 mg/l??-zingiberene accumulation. We further improved ?-zingiberene production by over-expression of selected genes from mevalonate pathway and achieved 145% improvement in ?-zingiberene synthesis. The growth medium was optimized for ?-zingiberene production, which resulted in 14.9% higher titer than YPD medium. The final transgenic strain produced 700 mg/l ?-zingiberene in fed-batch bioreactor culture. This study opens a new synthetic route to produce ?-zingiberene or other terpenoids in the oleaginous yeast L. starkeyi and establishes this yeast as a platform for jet fuel biosynthesis.

Dai, Ziyu↗
DOE OSTI2026

Waste to worth: a circular solution through lignin engineering

The inefficient management of industrial waste threatens environmental sustainability, requiring scalable resource recovery solutions. To address these challenges, we propose a novel and sustainable in-situ one-step strategy for the simultaneous recovery and functionalization of lignin from industrial black liquor, using a sustainable organic acid system assisted by choline chloride. The functionalized lignin adsorbent material (FLAM) exhibited superior adsorption performance, effectively treating animal feedlot wastewater to recover ammonia. The ammonia enriched FLAM was subsequently repurposed as a slow-release fertilizer, enhancing plant growth and demonstrating a closed-loop pathway for waste valorization and nutrient recycling. Methylene blue was used as a model cationic compound to simulate the adsorption behavior and interactions. FLAM achieved a high adsorption capacity of 725.98 mg/g across a broad pH range, significantly outperforming commercial kraft lignin. This sustainable approach advances circular economy principles by integrating remediation and resource recovery, offering a scalable, eco-friendly solution for environmental applications.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Iron-sandstone synergy: Advancing in-situ hydrogen production from natural gas via electromagnetic heating

Here, to address the escalating demands for decarbonization in the petroleum industry, a carbon-zero technology, known as in-situ hydrogen (H 2 ) production via electromagnetic (EM)-assisted catalytic heating, has recently been proposed for generating and extracting clean H 2 directly from petroleum reservoirs. Although preliminary techno-economic analyses show significant potential of this emerging technology for clean and affordable hydrogen, the fundamentals of natural gas conversion to H 2 in the presence of reservoir rocks are poorly understood. In this study, we explore the synergy between sandstone and artificial iron-based catalysts in enhancing in-situ H 2 production from methane (CH 4 ) cracking under EM irradiation. The dynamic behaviors of sandstone under EM heating are comprehensively investigated, including its thermal behaviors, thermal runaway (TR) phenomenon, gas generation during TR, and energy consumption. We found that sandstone demonstrates an evident natural catalytic effect for promoting CH 4 conversion to H 2 , enabling H 2 production starting at about 394 °C. The natural catalytic role of iron minerals in sandstone is elucidated using various advanced characterization techniques. Remarkably, when adding iron catalysts into the sandstone, the highest H 2 concentration and CH 4 conversion reaches 91 mol.% and 80%, respectively, at a temperature of 666 °C, while they are 50 mol.% and 35%, respectively, for the sample consisting of iron catalysts and quartz at the same level of temperature. This result indicates a strong iron-sandstone synergy and a potential to stimulate H 2 production by leveraging this synergy. Throughout the experimental process, the generation of carbon oxides (CO and CO 2 ) is negligible. These findings pave a pathway towards future pilot for carbon-zero in-situ H 2 production from sandstone gas reservoirs.

03 NATURAL GAS↗
DOE OSTI2022

Hydrogen trapping energetics at BCC iron-helium interfaces

Density functional theory (DFT) calculations have been performed to assess the trapping and segregation strength of hydrogen (H) to helium (He) interfaces in BCC (Fe) as a function of He density and surface orientation. The He density ranges from 0 to 2 He/V which corresponds to equilibrium bubbles that are expected to form in the structural components in a fusion reactor environment. The DFT calculations consist of a slab of BCC metal and an initial lattice of FCC He. Here, the report on the binding energy of H to these interfaces as well as the migration barriers into and away from the surface, which together provide information on the de-trapping energy for H at He bubbles. It was found that the binding energy of H to He-Fe interfaces decreases with increasing He density. Migration barriers are also modified due to the He density, which are sensitive to the surface orientation as well as the diffusion pathway. These results provide valuable first-principles energetics that are necessary for higher-order, mesoscale models, and provide insight into the extent to which He bubbles may trap tritium in fusion structural materials.

42 ENGINEERING↗
DOE OSTI2025

Electrochemical Corrosion and Catalysis Dynamics of Tin Oxide during Water Oxidation

Metal oxide corrosion severely limits anodic electrocatalysis, particularly at high potentials in acidic environments, where degradation pathways remain poorly defined. This study establishes explicit connections between corrosion and electrocatalysis on tin oxide during water oxidation by examining the roles of lattice defects, reactive oxygen species, interfacial pH variations, and speciation of corroded tin in acid. We first demonstrate the presence of structural defects such as oxygen vacancies and substoichiometric Sn(II) species by integrating electron paramagnetic resonance spectroscopy, ultraviolet photoelectron spectroscopy, and Mott–Schottky analysis. Kohn–Sham density functional theory calculations reveal that explicit water structures thermodynamically stabilize reaction intermediates and lower reaction overpotentials. Moreover, we propose that water dissociation leads to hydrogen-bonding networks formed by H* and OH* intermediates, which may span the entire catalyst surface and decrease the interfacial pH to drive corrosion. In contrast, the electrochemical generation of reactive oxygen species is shown to play a minor role in catalyst corrosion during water oxidation using inductively coupled plasma mass spectrometry coupled with selective chemical scavengers. Square-wave voltammetry combined with rotating ring-disk electrodes is used to reveal that under open-circuit conditions, only Sn(IV) cations chemically dissolve from tin oxide, while both Sn(IV) and Sn(II) species electrochemically corrode during water oxidation. Our results unveil a dynamic and complicated interplay between corrosive and catalytic pathways on metal oxide electrocatalysts: a decrease in interfacial pH due to water oxidation exacerbates Sn(II)/Sn(IV) corrosion. Subsequently, the electrochemical corrosion of Sn(II)/Sn(IV) facilitates product formation from lattice oxygen, while the redeposition of corroded Sn(II) as Sn(IV) can enable oxygen exchange with water. By elucidating the roles of defects and interfacial chemistry, this work provides a roadmap for engineering improved electrocatalysts that balance activity and stability, a critical step toward scalable and durable energy technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Design of diverse, functional mitochondrial targeting sequences across eukaryotic organisms using variational autoencoder

Mitochondria play a key role in energy production and metabolism, making them a promising target for metabolic engineering and disease treatment. However, despite the known influence of passenger proteins on localization efficiency, only a few protein-localization tags have been characterized for mitochondrial targeting. To address this limitation, we leverage a Variational Autoencoder to design novel mitochondrial targeting sequences. In silico analysis reveals that a high fraction of the generated peptides (90.14%) are functional and possess features important for mitochondrial targeting. We characterize artificial peptides in four eukaryotic organisms and, as a proof-of-concept, demonstrate their utility in increasing 3-hydroxypropionic acid titers through pathway compartmentalization and improving 5-aminolevulinate synthase delivery by 1.62-fold and 4.76-fold, respectively. Moreover, we employ latent space interpolation to shed light on the evolutionary origins of dual-targeting sequences. Overall, our work demonstrates the potential of generative artificial intelligence for both fundamental research and practical applications in mitochondrial biology.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Stress-dependent χ phase transformation in a Ni-based superalloy

The ongoing push to elevate operating temperatures in aerospace gas turbine engines – driven by goals of enhanced fuel efficiency and reduced CO 2 emissions – mandates advancements in the creep resistance of Ni- and Co-based superalloys, which are integral for critical engine components. This study elucidates the role of stress assisted localized phase transformations in the creep properties of these alloys. By leveraging chemo-mechanical coupling, self-healing γ′ precipitates are designed to immobilize planar defects, thereby increasing creep resistance. Employing advanced characterization techniques such as high-resolution Scanning Transmission Electron Microscopy (HR-STEM), in conjunction with atomistic simulations and thermodynamic calculations, novel deformation pathways facilitated by χ local phase transformation (LPT) strengthening have been uncovered; notably, the formation of χ nano-laths through microtwinning and superlattice intrinsic stacking fault (SISF) shearing. This study highlights critical insights into the compositional boundaries necessary for optimizing LPT strengthening while avoiding deleterious bulk formation of η/χ phases. These advancements will guide the design of new alloys maximizing high-temperature creep strength for advanced aerospace applications.

Egan, Ashton J. [Friedrich-Alexander University Er↗
DOE OSTI2022

Sorghum bicolor Core Metabolism Model

Upregulation of triacylglycerols (TAGs) in vegetative plant tissues such as leaves has the potential to drastically increase the energy density and biomass yield of bioenergy crops. In this context, constraint-based analysis has the promise to improve metabolic engineering strategies. Here we present a core metabolism model for the C4 biomass crop Sorghum bicolor (iTJC1414) along with a minimal model for photosynthetic CO2 assimilation, sucrose and TAG biosynthesis in C3 plants. Extending iTJC1414 to a four-cell diel model we simulate C4 photosynthesis in mature leaves with the principal photo-assimilatory product being replaced by TAG produced at different levels. Independent of specific pathways and per unit carbon assimilated, energy content and biosynthetic demands in reducing equivalents are about 1.3 to 1.4 times higher for TAG than for sucrose. For plant generic pathways, ATP- and NADPH-demands per CO2 assimilated are higher by 1.3- and 1.5-fold, respectively. If the photosynthetic supply in ATP and NADPH in iTJC1414 is adjusted to be balanced for sucrose as the sole photo-assimilatory product, overproduction of TAG is predicted to cause a substantial surplus in photosynthetic ATP. This means that if TAG synthesis was the sole photo-assimilatory process, there could be an energy imbalance that might impede the process. Adjusting iTJC1414 to a photo-assimilatory rate that approximates field conditions, we predict possible daily rates of TAG accumulation, dependent on varying ratios of carbon partitioning between exported assimilates and accumulated oil droplets (TAG, oleosin) and in dependence of activation of futile cycles of TAG synthesis and degradation. We find that, based on the capacity of leaves for photosynthetic synthesis of exported assimilates, mature leaves should be able to reach a 20% level of TAG per dry weight within one month if only 5% of the photosynthetic net assimilation can be allocated into oil droplets. From this we conclude that high TAG levels should be achievable if TAG synthesis is induced only during a final phase of the plant life cycle.

Feedstock Production↗
DOE OSTI2026

Integrated Direct Air Capture and H₂-Free CO₂ Valorization

This project advances fundamental understanding of a novel integrated direct air capture (DAC) and CO₂ conversion process that valorizes atmospheric CO₂ without external H₂. The research encompasses four critical components: (1) design of task-specific ionic liquids for efficient CO₂ capture under ambient conditions, (2) development of H₂-free tandem catalytic systems using ethane as a reductant, (3) advanced operando characterization to elucidate capture and conversion mechanisms, and (4) data science-driven predictive computation to accelerate material discovery. Over the project period, we developed five high-performance DAC sorbent systems—including CaO/superbase ionic liquid composites, Ni-MOF/Ionic Liquid (IL) hybrids, fluorinated covalent organic frameworks with ion-pair functional groups, defect-engineered UiO-66, and a validated kinetic model for humid-condition operation, achieving CO₂ capacities up to 1.86 mmol/g at 400 ppm with excellent cycling stability. For H₂-free conversion, we constructed atomically synergistic Zn–O–Cr binuclear catalytic sites that achieve 100% ethylene selectivity, ~9.6% ethane conversion, and 99% CO₂ utilization in equimolar co-conversion of ethane and CO₂. We further demonstrated downstream valorization pathways converting CO and C₂H₄ into polyketones and C₃ chemicals. These advances strengthen the scientific foundation for producing value-added materials from ambient CO₂.

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

An Approach to Automate tools for the Risk Assessment of Digital Instrumentation and Control Systems

Reliable digital instrumentation and control systems (DI&C) are integral for sustaining the continued operation of nuclear power plants. These systems ensure that nuclear reactors operate safely, efficiently, and within regulatory requirements. Yet, the cost of designing and licensing new nuclear DI&C can be prohibitively expensive. Under the U.S. Department of Energy Light Water Reactor Sustainability Program, Idaho National Laboratory has developed a framework for supporting the risk-informed design of DI&C systems by offering methods to support the identification, quantification, and evaluation of risks for various DI&C design architectures. The framework indicates potential software failure modes and provides pathways for quantifying the potential for these software failures, including common cause failures. Using the framework’s systematic approach, challenges for assessing risks within new and existing nuclear DI&C systems can be reduced. Nevertheless, the current framework can be further improved using the convenience of automation. This paper introduces the development of Software for the Hazard Identification and Evaluation of Digital Systems (SHIELDS). SHIELDS is an engineering software package that enables the identification, elimination, and mitigation of potential risks and reduces the burden of deploying reliable DI&C systems. This work introduces plans and techniques to digitize and improve the manual risk assessment modules of the framework. These improvements will save time and increase the repeatability and usability of the framework, making it more accessible to a wider range of users. Ultimately, this introduces SHIELDS and how its modules support efficient development of safe and reliable DI&C systems.

46 - INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AN↗
DOE OSTI2022

TbasCO: trait-based comparative ‘omics identifies ecosystem-level and niche-differentiating adaptations of an engineered microbiome

A grand challenge in microbial ecology is disentangling the traits of individual populations within complex communities. Various cultivation-independent approaches have been used to infer traits based on the presence of marker genes. However, marker genes are not linked to traits with complete fidelity, nor do they capture important attributes, such as the timing of gene expression or coordination among traits. To address this, we present an approach for assessing the trait landscape of microbial communities by statistically defining a trait attribute as a shared transcriptional pattern across multiple organisms. Leveraging the KEGG pathway database as a trait library and the Enhanced Biological Phosphorus Removal (EBPR) model microbial ecosystem, we demonstrate that a majority (65%) of traits present in 10 or more genomes have niche-differentiating expression attributes. For example, while many genomes containing high-affinity phosphorus transporter pstABCS display a canonical attribute (e.g. up-regulation under phosphorus starvation), we identified another attribute shared by many genomes where transcription was highest under high phosphorus conditions. Taken together, we provide a novel framework for unravelling the functional dynamics of uncultivated microorganisms by assigning trait-attributes through genome-resolved time-series metatranscriptomics.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Simulation of dilatancy-controlled gas migration processes in saturated bentonite using a coupled multiphase flow and elastoplastic H 2 M model

Dilatancy-controlled gas flow in preferential pathways plays a key role in the safety analysis of radioactive waste repositories. This is particularly the case for bentonite, an often-preferred barrier material. Gas flow in preferential pathways is characterized by localization and spontaneous behavior, which is challenging to simulate in numerical models due to strong hydro-mechanical coupling. To analyze a laboratory experiment in the framework of the DECOVALEX-2023 project, this study introduced a new approach of combining continuous modelling methods with spatial material properties derived from material heterogeneities and experimental observations. The proposed model utilized hydro-mechanical spatial distributions, namely Young's modulus and gas entry pressure, and elastoplasticity combined with a linear swelling model. A conceptual strain-dependent permeability approach simulated dilatancy-controlled gas flow based on hydro-mechanical coupling. To test the effectiveness of the presented approach, a gas injection test in a compacted, saturated bentonite sample was simulated using the open-source code OpenGeoSys 5.8 and compared with experimental observations. The presented methodology is capable of simulating localized gas flow in preferential pathways. The spatial distributions of Young's modulus and gas entry pressure affect the swelling pressure, relative permeability and, in combination with the strain-dependent permeability model, also the intrinsic permeability.

42 ENGINEERING↗
DOE OSTI2022

Deep reaction network exploration at a heterogeneous catalytic interface

Characterizing the reaction energies and barriers of reaction networks is central to catalyst development. However, heterogeneous catalytic surfaces pose several unique challenges to automatic reaction network characterization, including large sizes and open-ended reactant sets, that make ad hoc network construction the current state-of-the-art. Here, we show how automated network exploration algorithms can be adapted to the constraints of heterogeneous systems using ethylene oligomerization on silica-supported single-site Ga 3+ as a model system. Using only graph-based rules for exploring the network and elementary constraints based on activation energy and size for identifying network terminations, a comprehensive reaction network is generated and validated against standard methods. The algorithm (re)discovers the Ga-alkyl-centered Cossee-Arlman mechanism that is hypothesized to drive major product formation while also predicting several new pathways for producing alkanes and coke precursors. These results demonstrate that automated reaction exploration algorithms are rapidly maturing towards general purpose capability for exploratory catalytic applications.

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

Southeast Regional CO 2 Utilization and Storage Acceleration Partnership (SECARB-USA): Preliminary Regional Assessment of Potential Storage Complexes, Including Capacities and Costs, Based on Application of NRAP and SCO2T (Deliverable 3.3) Storage Complexes

The Recipient will assist with the field validation of one or more risk assessment toolsets through: 1) collaborative research; 2) sharing of relevant datasets, information, and technical insights from field efforts; and 3) other modeling and simulation toolsets as they are developed. Collaborative research could include, but is not limited to: 1) demonstrating use of field data for improved leakage pathway characterization, uncertainty reduction, and risk management and uncertainty workflows; 2) testing and validation of a specific National Risk Assessment Partnership (NRAP) tool using site specific data; and 3) improved modeling or reduced-order modeling of geophysical monitoring.

42 ENGINEERING↗