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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Interfacing DNA nanotechnology and biomimetic photonic complexes: advances and prospects in energy and biomedicine

Abstract Self-assembled photonic systems with well-organized spatial arrangement and engineered optical properties can be used as efficient energy materials and as effective biomedical agents. The lessons learned from natural light-harvesting antennas have inspired the design and synthesis of a series of biomimetic photonic complexes, including those containing strongly coupled dye aggregates with dense molecular packing and unique spectroscopic features. These photoactive components provide excellent features that could be coupled to multiple applications including light-harvesting, energy transfer, biosensing, bioimaging, and cancer therapy. Meanwhile, nanoscale DNA assemblies have been employed as programmable and addressable templates to guide the formation of DNA-directed multi-pigment complexes, which can be used to enhance the complexity and precision of artificial photonic systems and show the potential for energy and biomedical applications. This review focuses on the interface of DNA nanotechnology and biomimetic photonic systems. We summarized the recent progress in the design, synthesis, and applications of bioinspired photonic systems, highlighted the advantages of the utilization of DNA nanostructures, and discussed the challenges and opportunities they provide. Graphical Abstract

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Method of tuning physical properties of thermosets

Polymerization-induced phase separation enables fine control over thermoset network morphologies, yielding heterogeneous structures with domain sizes tunable over 1-100 nm. However, the controlled chain-growth polymerization techniques exclusively employed to regulate morphology at these length scales are unsuitable for most thermoset materials typically formed through step-growth mechanisms. By employing binary mixtures in place of the classic constituents of phase-separating thermosets—resin, curing agent, and secondary polymer—facile tunability over morphology can be achieved through a single compositional parameter. Indeed, this method yields morphologies spanning nano-scale to macro-scale, controlled by the relative reactivities and thermodynamic compatibility of the network components. Due to the connection between chain dynamics and microstructure in these materials, the tunable morphology enables exquisite control over glass transition and other physical and mechanical properties.

Jones, Brad Howard↗
DOE OSTI2020

Role of Capping Agents in the Synthesis of Salicylate-Capped Zinc Oxide Nanoparticles

Capping agents are often used for controlling the size, aggregation, and properties of nanoparticles. To guide the design of improved nanomaterials for targeted performance, one can use mechanistic insights into the interactions between capping agents and nanoparticles. Here, we employ density functional theory (DFT), reactive force-field molecular dynamics (ReaxFF MD) simulations, and optical spectroscopy to study the interactions between salicylate, as a model capping agent, and zinc oxide (ZnO) nanoparticles. In this work, we find that salicylate strongly interacts with the nanoparticle via the formation of O–Zn bonds in a distorted six-membered coordination ring structure. We describe the mechanisms of capping of ZnO nanoparticles by salicylate via three different binding modes. Simulations indicate that salicylate undergoes dissociative adsorption at the highly active surface Zn sites via a hydrogen-transfer process, thereby forming a tridentate configuration. The water-mediated interaction also facilitates the dissociative adsorption, leading to two salicylate O atoms coordinating with a surface Zn atom, while the other salicylate O atom bonds with another surface Zn atom. For molecular adsorption, binding free energies indicate that salicylate binds more strongly to ZnO, often in a bidentate configuration, than water does. The formation of the salicylate–ZnO complex is substantiated by UV–visible and Fourier transform infrared spectra. We find that the C=O stretching mode of salicylate becomes softened when it interacts with the nanoparticle, suggesting chemisorption of salicylate on ZnO. Although DFT predicts strong interaction between salicylate and ZnO, ReaxFF MD simulation indicates the moderate interaction between these two components in aqueous solution. Water molecules in close contact with the nanoparticle surface undergo dissociation, thus resulting in a surface hydroxyl, a reactive oxygen species that may influence the nanoparticle’s catalytic properties. Overall, the atomic-level information provided here can guide the selection process of salicylate as an appropriate agent for ZnO nanoparticle synthesis when strong interactions of particles with capping agents are required.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Force-triggered, Bio-based, Sealants for Prefabricated Building Components: Towards Improved Efficiency, Performance and Sustainability

The prefabricated building construction industry has made extensive progress in expediting the manufacture of prefabricated components at offsite plants. However, this progress has not translated to the assembly of the prefabricated components at the construction site. Case in point, sealing the joints between components to prevent air leaks requires the manual application of tape, caulk, or spray foam at the jobsite, and performance is highly dependent on the skills of the installer. To reduce assembly time and improve assembly quality of prefabricated components, we developed a sealant that can be installed at the plant and triggered at the jobsite. Additionally, we used this opportunity to lower the use of fossil fuel derived feedstocks and introduced bio-based alternatives to decrease the embodied carbon of the new sealant. We evaluated a series of force-triggered, bio-based, high strength, and fast curing sealants, consisting of a one-part heterogeneous system. These sealants are derived from formulations with ≥80% of biogenic carbon, consisting of a cardanol derived diepoxy that is microencapsulated in a polymer shell and embedded in a cardanol derived amine curing agent. The microcapsule shell allows separation of the reactive species in the one part sealant allowing shelf stability to an otherwise fast curing system. When the microcapsules are broken and activated by force, the highly reactive species mix and cure, exhibiting peel strengths up to 143 ppi. The shelf stability of these sealants and the on-demand triggering of the curing reactions enable installation on prefabricated components and storage prior to delivery and assembly at a jobsite, which could result in consistent sealant application with lower installation time than tapes and caulks at the construction site.

Cortes Guzman, Karen [ORNL] (ORCID:000000028793468↗
DOE OSTI2023

Conclusions from 3 years of continuous capture plant operation without exchange of the AMP/PZ-based solvent at Niederaussem – insights into solvent degradation management

A many times heard mantra of solvent degradation management in amine-based post combustion capture is “keep the solvent clean” to minimize solvent consumption. It is assumed that the amine losses would decrease by the removal of metals, degradation products, and reactive trace components which are captured from the flue gas, like NO 2 (as potentially driving components of the amine degradation besides dissolved O 2 ). However, this theoretical hypothesis – based on results from laboratory experiments typically generated with fresh amines – disregards the complexity of the solvent matrix, interaction of potential metal catalysts with degradation products and oxidizing agents, and specific chemical requirements which must be fulfilled before a degradation mechanism can proceed. Degradation of the solvent CESAR1 (aqueous solution of 3.0 molar 2-amino-2-methylpropan-1-ol (AMP) and 1.5 molar piperazine (PZ)) is investigated in a unique long-time test campaign (testing time up to now 40 months; 24/7 operation) without replacement of the solvent inventory at the capture pilot plant at the lignite-fired power plant in Niederaussem. Three solvent management strategies with different effect mechanisms are investigated and evaluated: (a) removal of only anionic compounds and trace elements (within 75 days solvent inventory treated two times) and anionic as well as cationic compounds and trace elements (114 days, inventory treated four times) from the solvent by ion exchange, (b) adsorptive removal of trace elements from the solvent by active carbon in 35% of the operating time, and (c) removal of >80% NO 2 by flue gas pretreatment with thiosulfate/sulfite solution (dosing for 2,000 h). The results of the testing program clearly show that “solvent cleanliness” is not a well-defined parameter and that results from laboratory tests, tests without fully representative industrial flue gasses, and short-term testing of monoethanolamine cannot be generalized for other solvents and industrial application. Furthermore, these results showcase that specific degradation management considering solvent, capture plant and flue gas quality is reasonable. Overshooting efforts for solvent management are contra-productive and produce unnecessary waste streams, efficiency losses and costs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Machine Learning for Slow Spill Regulation in the Fermilab Delivery Ring for Mu2e

A third-integer resonant slow extraction system is being developed for the Fermilab’s Delivery Ring to deliver protons to the Mu2e experiment. During a slow extraction process, the beam on target is liable to experience small intensity variations due to many factors. Owing to the experiment’s strict requirements in the quality of the spill, a Spill Regulation System (SRS) is currently under design. The SRS primarily consists of three components - slow regulation, fast regulation, and harmonic content tracker. In this presentation, we shall present the investigations of using Machine Learning (ML) in the fast regulation system, including further optimizations of PID controller gains for the fast regulation, prospects of an ML agent completely replacing the PID controller using supervised learning schemes such as Long Short-Term Memory (LSTM) and Gated Recurrent Unit (GRU) ML models, the simulated impact and limitation of machine response characteristics on the effectiveness of both PID and ML regulation of the spill. We also present here nascent results of Reinforcement Learning efforts, including continuous-action soft actor-critic methods, to regulate the spill rate.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

The Transient Covalent Bond in Abiotic Nonequilibrium Systems

Abstract Biochemical systems accomplish many critical functions with by operating out‐of‐equilibrium using the energy of chemical fuels. The formation of a transient covalent bond is a simple but very effective tool in designing analogous reaction networks. This Minireview focuses on the fuel chemistries that have been used to generate transient bonds in recent demonstrations of abiotic nonequilibrium systems (i.e., systems that do not make use of biological components). Fuel reactions are divided into two fundamental classifications depending on whether the fuel contributes structural elements to the activated state, a distinction that dictates how they can be used. Reported systems are further categorized by overall fuel reaction (e.g., hydrolysis of alkylating agents, carbodiimide hydration) and illustrate how similar chemistry can be used to effect a wide range of nonequilibrium behavior, ranging from self‐assembly to the operation of molecular machines.

Kariyawasam, Lasith S.↗
DOE OSTI2020

Standardized phylogenetic and molecular evolutionary analysis applied to species across the microbial tree of life

There is growing interest in reconstructing phylogenies from the copious amounts of genome sequencing projects that target related viral, bacterial or eukaryotic organisms. To facilitate the construction of standardized and robust phylogenies for disparate types of projects, we have developed a complete bioinformatic workflow, with a web-based component to perform phylogenetic and molecular evolutionary (PhaME) analysis from sequencing reads, draft assemblies or completed genomes of closely related organisms. Furthermore, the ability to incorporate raw data, including some metagenomic samples containing a target organism (e.g. from clinical samples with suspected infectious agents), shows promise for the rapid phylogenetic characterization of organisms within complex samples without the need for prior assembly.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

The Transient Covalent Bond in Abiotic Nonequilibrium Systems

Biochemical systems accomplish many critical functions with by operating out-of-equilibrium using the energy of chemical fuels. The formation of a transient covalent bond is a simple but very effective tool in designing analogous reaction networks. This Minireview focuses on the fuel chemistries that have been used to generate transient bonds in recent demonstrations of abiotic nonequilibrium systems (i.e., systems that do not make use of biological components). Here, fuel reactions are divided into two fundamental classifications depending on whether the fuel contributes structural elements to the activated state, a distinction that dictates how they can be used. Reported systems are further categorized by overall fuel reaction (e.g., hydrolysis of alkylating agents, carbodiimide hydration) and illustrate how similar chemistry can be used to effect a wide range of nonequilibrium behavior, ranging from self-assembly to the operation of molecular machines.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Diagnostic Testing for COVID-19 Bridging Study for CDC EUA assays vs CDC Multiplex N1 FAM, N2 SUN, RNAse P ATTO 647 Assays

This report describes testing performed by LANL’s Biological Agent Testing Laboratory (BATL) to validate modifications to the CDC EUA 2019-Novel Coronavirus (2019-nCoV) Real-Time RT-PCR Diagnostic Panel (EUA-CDC-nCoV-IFU). BATL intends to implement the modification to increase thoughput for daily testing. BATL validated the original component, CDC designed primers and probes purchased from IDT (Cat # 10006770) and the new component, CDC assays designed with new Reporter dyes allowing the assays to be multiplexed, IDT (Cat # 10006830, 10006831, 10006823, 10006833, 10006834, 10007050, 10006836, 10006837, 10007062)

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Acetylcholinesterase: Structure, dynamics, and interactions with organophosphorus compounds

Acetylcholinesterase (AChE) is an enzyme that hydrolyzes the neurotransmitter acetylcholine (ACh), removing it from the synaptic cleft after the transmission of an electrical signal, making it an essential component of chemical neurotransmission. AChE is a serine hydrolase, containing a catalytic triad of Ser/His/Glu. AChE is a prime target for pharmaceuticals treating a variety of neurological disorders. It is also the target of synthetic organophosphorus (OP) compounds that have been used as pesticides and chemical warfare agents. OP compounds contain a potent leaving group, such as fluorine, and act by forming a covalent adduct with the catalytic serine of the AChE active site. A wealth of structural information is available for AChE, including over 300 structures, including a subset of structures in complex with drugs as well as OP compounds. This review will highlight the interactions between OP compounds and AChE from a structural and computational perspective, with a discussion of access to the active site, as well as side reactions that lead to dealkylation of the OP-catalytic serine adduct, a process known as aging. We conclude that while the majority of the conformational changes needed to accommodate the OP compounds are localized to the acyl loop in the crystal structures, molecular dynamics simulations highlight the potential for a far more dynamic enzyme.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Regional Representation of Wind Stakeholders' End-of-Life Behaviors and Their Impact on Wind Blade Circularity

Wind plant power has seen tremendous growth in the US and worldwide, representing the most significant renewable energy installed capacity besides hydropower. While wind power enables decarbonizing the electricity grid, the rising amount of end-of-life (EOL) wind blades - which are arduous to recycle - present a challenge for landfills if disposed of whole and a missed opportunity to recover valuable composite materials. The circular economy (CE) concept proposes strategies to rethink, reuse and recover products, components, and materials. However, transitioning to a CE implies changing how business models, supply chains, and behaviors deal with products and waste; changes arduously captured with traditional methods used to assess circularity such as life cycle assessment or material flow analysis (MFA). Here we present an agent-based model (ABM) that captures behavioral aspects impacting wind blade circularity in the US. The ABM also accounts for wind plant projects and landfills heterogeneity - a characteristic not easily included in top-down approaches such as MFA, input-output analysis, or system dynamics. Results show that recycling is divided as most recycling facilities are on the eastern side of the country, a challenge that could be alleviated by shredding blades before transportation. Recycling programs from the wind industry could also seed recycling behaviors within wind plant owners. Better yet, new blade designs could increase circularity if original equipment manufacturers accept the risks involved with the investments needed to adapt the production lines.

17 WIND ENERGY↗
DOE OSTI2020

Genome sequencing of Rigidoporus microporus provides insights on genes important for wood decay, latex tolerance and interspecific fungal interactions

Fungal plant pathogens remain a serious threat to the sustainable agriculture and forestry, despite the extensive efforts undertaken to control their spread. White root rot disease is threatening rubber tree (Hevea brasiliensis) plantations throughout South and Southeast Asia and Western Africa, causing tree mortality and severe yield losses. Here, we report the complete genome sequence of the basidiomycete fungus Rigidoporus microporus, a causative agent of the disease. Our phylogenetic analysis confirmed the position of R. microporus among the members of Hymenochaetales, an understudied group of basidiomycetes. Our analysis further identified pathogen's genes with a predicted role in the decay of plant cell wall polymers, in the utilization of latex components and in interspecific interactions between the pathogen and other fungi. We also detected putative horizontal gene transfer events in the genome of R. microporus. The reported first genome sequence of a tropical rubber tree pathogen R. microporus should contribute to the better understanding of how the fungus is able to facilitate wood decay and nutrient cycling as well as tolerate latex and utilize resinous extractives.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Complex motion of steerable vesicular robots filled with active colloidal rods

Abstract While the collective motion of active particles has been studied extensively, effective strategies to navigate particle swarms without external guidance remain elusive. We introduce a method to control the trajectories of two-dimensional swarms of active rod-like particles by confining the particles to rigid bounding membranes (vesicles) with non-uniform curvature. We show that the propelling agents spontaneously form clusters at the membrane wall and collectively propel the vesicle, turning it into an active superstructure. To further guide the motion of the superstructure, we add discontinuous features to the rigid membrane boundary in the form of a kinked tip, which acts as a steering component to direct the motion of the vesicle. We report that the system’s geometrical and material properties, such as the aspect ratio and Péclet number of the active rods as well as the kink angle and flexibility of the membrane, determine the stacking of active particles close to the kinked confinement and induce a diverse set of dynamical behaviors of the superstructure, including linear and circular motion both in the direction of, and opposite to, the kink. From a systematic study of these various behaviors, we design vesicles with switchable and reversible locomotions by tuning the confinement parameters. The observed phenomena suggest a promising mechanism for particle transportation and could be used as a basic element to navigate active matter through complex and tortuous environments.

42 ENGINEERING↗
DOE OSTI2024

Towards Cross-Facility Workflows Orchestration through Distributed Automation

Modern science relies on end-to-end workflows that incorporate experimental instruments and utilize edge, cloud, or high-performance computing and storage resources. These components are geographically dispersed across various user facilities and interconnected through high-speed networks. In this paper, we present Zambeze, an automated distributed framework designed to facilitate this new class of cross-facility workflows. Utilizing swarm intelligence principles, Zambeze orchestrates science campaigns by managing distributed autonomous agents. These agents can offer a suite of services, including computing, storage, and data management. We demonstrate the feasibility of Zambeze through a real-world application involving electron microscopy, enhanced with Artificial Intelligence capabilities.

Skluzacek, Tyler↗
DOE OSTI2025

Emergence of deep eutectic solvents (DES): chemistry, preparation, properties, and applications in biorefineries and critical materials

The emergence of renewable deep eutectic solvents (DES) as clean and efficient catalysts and solvents has created new opportunities for lignocellulosic biorefineries and critical material sectors, including chemical, energy, pharmaceutical, textile, and hydrometallurgical industries. This review provides an in-depth overview of DES, covering their chemistry, classifications, preparation methods, processing characteristics, and recyclability, while highlighting their unique attributes and industry relevant applications. Emphasis is placed on the integration of DES into advanced biorefinery systems, focusing on their tunable physicochemical and thermodynamic properties for biomass pretreatment and the production of value-added products. The review explores how DES can be tuned for selective dissolution of biomass components and evaluates production and valorization of DES-derived biochemicals, with attention to lignin extraction mechanisms and conversion of biomass into bioproducts and biofuels. Beyond biorefineries, the scope extends to DES applications in electrochemical energy devices, where they serve as electrolytes, synthesis media for electrode materials, and leaching agents in battery recycling. The multifunctional roles of DES in pharmaceutical, hydrometallurgical, and textile sectors are also explored for contributions to sustainable processing. Finally, the review identifies future research directions, outlining benefits, challenges, and knowledge gaps, for continued industrial development.

09 BIOMASS FUELS↗
DOE OSTI2026

Surface Segregation of Liquid Metal Plasma-Facing Component Alloys: A ReaxFF Investigation

Engineering liquid metal alloys offers a transformative pathway for plasma-facing components by enabling chemically tailored surfaces that can simultaneously optimize plasma-material interactions, reduce divertor heat flux, and enhance core plasma confinement, thereby advancing the commercial viability of nuclear fusion power plants. This study, employing an atomistic simulation approach, provides direct evidence that incorporating nonmetal surface-active agents (such as O and H, or their combination) enables strong surface segregation. This capability makes tin−aluminum (Sn−Al) and tin−lithium (Sn−Li) alloys, with suitable compositions, good candidates for PFC applications. Specifically, the presence of low-Z solutes (Li, Al) leads to preferential surface enrichment, which imparts low-Z sputtering characteristics, while the Sn solvent maintains thermophysical stability. To systematically examine this behavior, we developed a ReaxFF force field spanning the full Sn/Al/Li/O/H chemistry, validated it against formation energies and elastic constants, and applied it in reactive molecular dynamics simulations at fusion-relevant temperatures. We also introduced an overlapbased segregation index that captures interfacial compositional separation directly from atomistic density distributions. Here, this metric reveals a clear hierarchy of segregation regimes and provides a unified view across all systems studied. Together, these findings establish a mechanistic link between nonmetal chemistry and interfacial structure, providing a predictive framework for designing self-adaptive, low-sputtering liquid metal alloys for fusion applications.

Alloys↗
DOE OSTI2023

Using micro-XRF to characterize chloride ingress through cold joints in 3D printed concrete

Digital fabrication methods with concrete have been rapidly developing, with many problems related to component production and material control being solved in recent years. These processes produce inherently layered cementitious components that are anisotropic, and in many cases, produces a weak interface between layers, which are generally referred to as cold joints. While material strength at these interfaces has been well studied in recent years, durability has received less attention, even though cold joints can function as channels for aggressive agents, such as chlorides. This work presents a method using micro-X-ray fluorescence (μXRF) to image chloride ingress into layer interfaces of 3D printed fine-grained concrete specimens produced with varying layer deposition time intervals, and also compares it to neutron imaging of moisture uptake. The results show that cold joints formed after a 1 day time interval are highly susceptible to chloride ingress, and that curing conditions play a major role in how quickly interfacial transport can take place. The μXRF method is also shown to be useful for study of transport of chlorides in cold joints, due to its spatial resolution and direct analysis of an aggressive species of interest.

36 MATERIALS SCIENCE↗