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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Investigating the Effect of Water on the Mechanical Properties of Cellulose from Multiscale Molecular Dynamics Simulations

Classical molecular dynamics (MD) simulations provide insight into the structure and physicochemical properties of materials with atomic resolution. However, the length and time scales accessible to atomistic MD are orders of magnitude smaller than many relevant processes such as the response of a bulk material to experimentally accessible strain rates, which presents challenges when comparing models to experimental measurements. Bottom-up coarse-graining provides a means for systematically mapping atomistic information to lower resolution models to increase the length and time scales achievable by simulation. Cellulose is an abundant carbohydrate biopolymer with applications to many fields of research, such as materials science and renewable energy, due to its desirable mechanical properties and viability for conversion into biofuel. The effect of moisture content on the Young's modulus of cellulose is of special interest due to its native environment often being in the hydrated secondary plant cell wall and the grinding energy requirements for biomass feedstock preprocessing. The current work investigates the effects of water solvent on the Young's modulus of cellulose calculated from coarse-grained MD mechanical stress simulations. The coarse-grained model was parametrized from atomistic MD calculations of cellulose-cellulose potentials of mean force using umbrella sampling techniques under vacuum and solvated conditions. The Young's moduli of the coarse-grained cellulose assemblies parametrized from cellulose in vacuum or solvated in water were computed via mechanical stress simulations to highlight the importance of capturing solvent interactions for modeling the mechanical behavior of cellulose.

BASIC BIOLOGICAL SCIENCES,RADIATION PROTECTION AND↗
DOE OSTI2022

Life cycle analysis of polylactic acids from different wet waste feedstocks

Producing a valuable chemical product through diversion of wet wastes can simultaneously resolve the problems associated with increasing wastes and greenhouse gas emissions from conventional chemical production processes. In this work, we investigated the life-cycle greenhouse gas emissions, water, and fossil-fuel consumption for waste-derived polylactic acids (PLA) from three different waste feedstocks, namely wastewater sludge, food waste, and swine manure, using the Greenhouse Gases, Regulated Emissions, and Energy Use in Technologies (GREET) model. The decarbonization potential of replacing fossil-based resins with the waste-derived polymer was also investigated. The results show that swine manure-to-PLA pathway was the least carbon intensive (—1.4 kgCO 2 e/kg) among the three waste-to-PLA pathways on a cradle-to-grave basis, followed by the food waste case (—1.3 kgCO 2 e/kg) and then by the wastewater sludge case (0.6 kgCO 2 e/kg). In the baseline scenario, all three waste-to-PLA pathways were less carbon intensive than both fossil-based PET and HDPE on a cradle-to-grave basis: 66% (vs. PET) and 56% (vs. HDPE), 171 and 192%, 181 and 205% reduction in GHG emissions for wastewater sludge-, food waste-, and swine manure-to-PLA pathway, respectively. For all sensitivity cases investigated, the food waste- and swine manure-to-PLA pathways were significantly less carbon intensive than their fossil-counterparts. In terms of the annual decarbonization potential of replacing fossil-based PET or HDPE, the wastewater sludge- and food waste-pathway showed higher mitigation potential than the swine manure-pathway: i) 18–28 kilotons CO 2 e-reduction per year for wastewater sludge pathway; ii) 23–26 kTCO 2 e-reduction/yr for food waste pathway; and iii) about 5 kTCO 2 e-reduction/yr for swine manure pathway depending on the type of conventional resin replaced. However, given the abundant availability of the swine manure feedstocks across the United States, the decarbonization potential of swine manure-based pathway can also increase as the plant capacity or the number of plants grow.

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

Rapid High-Resolution Analysis of Polysaccharide-Lignin Interactions in Secondary Plant Cell Walls Using Proton-Detected Solid-State NMR

The plant secondary cell wall, a complex matrix composed of cellulose, hemicellulose, and lignin, is crucial for the mechanical strength and water-proofing properties of plant tissues, and serves as a primary source of biomass for biorenewable energy and biomaterials. Structural analysis of these polymers and their interactions within the secondary cell wall has been heavily relying on 13 C-based solid-state NMR techniques. In this study, we explore the application of 1 H-detected solid-state NMR techniques for rapid, high-resolution structural characterization of polysaccharides and lignin, demonstrated on the stems of hardwood eucalyptus. We explored the use of synthesized 2D spectra to resolve central 1 H resonances and the combined application of 3D hCCH and hCHH experiments for complete resonance assignment and unambiguous identification of lignin-carbohydrate interactions. Our findings emphasize the central role of acetylated three-fold xylan conformers, rather than two-fold, in stabilizing the carbohydrate-lignin interface, with glucuronic acid sidechains in eucalyptus glucuronoxylan colocalizing with lignin, revised cellulose-lignin interactions involving uncoated microfibril surfaces, and pectin-lignin interactions indicative of early-stage lignification. These results present a novel approach for rapid structural analysis of lignocellulosic biomaterials without the need for solubilization or extraction.

09 BIOMASS FUELS↗
DOE OSTI2022

Renewable low viscosity polyester-polyols for biodegradable thermoplastic polyurethanes

In the transition to renewably sourced, biodegradable polymers, the preparation of low viscosity polyester-polyols has posed a challenge for renewable polyurethane (PU) development. Low viscosity polyols not only reduce the requirement for high process temperatures but also decrease manufacturing time. In our efforts to incorporate increasing ratios of bio-based monomers into renewable PUs, we mixed diacids such as even carbon sebacic acid and odd carbon azelaic acid along with a renewable diol. This provided library of 2000 g/mol molecular weight polyester-polyols, and structures were established by 1 H and 13 C NMR analysis. The prepared polyester-polyols offered lower viscosity and enable lower fabrication temperatures to make TPUs, and their structure and material metrics were evaluated. The formation of TPUs is ascertained from FTIR and NMR analysis. The final TPUs displayed good physical and mechanical properties. Further, these TPUs exhibited T g in the range of -56.5 to -39.7°C, corresponding to TPU soft block structure, and T m between 98.3 and 105.1°C originating from the hard segment. Prepared TPUs exhibit excellent biodegradation under compost environmental conditions. These TPUs showed up to 57% decrease in molecular weight by GPC analysis after 9 weeks of biodegradation, and respirometer analysis displayed up to 97% biodegradation over 120 days.

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

Biobased Poly(dodecylene Furanoate) with Inherent Advantages in Performance and Circularity

Biobased polymers are gaining traction toward more sustainable flexible-film packaging, yet overcoming trade-offs between their performance properties and end-of-life (EoL) options still remains a challenge. Here, it is shown that biobased poly(dodecylene 2,5-furanoate) (PDDF), synthesized via both step-growth polycondensation and chain-growth ring-opening polymerization methods, exhibits advantages not only in gas barrier properties but also in EoL options due to its biodegradability and closed-loop chemical circularity. Specifically, PDDF displays significantly lower oxygen and carbon dioxide permeability than commercial poly(butylene adipate-co-terephthalate) (PBAT) and linear low-density polyethylene , alongside a markedly higher modulus (by ≈3 ×) and reduced water vapor transmission rate compared to PBAT. This superior performance is attributed to the inherently rigid, polar, H-bonding furan rings that enhance chain interaction, packing and crystallinity and thus reduce free volume impeding gas diffusion, while the long hydrophobic dodecylene segments inhibit water permeation. Furthermore, PDDF can be recycled back to its cyclic monomer by base-catalyzed depolymerization or diester and diol monomers by simple methanolysis. These superior barrier properties, coupled with biodegradation and closed-loop circularity, highlight the potential of the biobased PDDF as a more sustainable alternative for packaging.

Poly(dodecylene 2,5-furanoate) (PDDF)↗
DOE OSTI2023

Microbial production of fuels, commodity chemicals, and materials from sustainable sources of carbon and energy

Anthropogenic carbon emissions are driving rapid changes to the earth's climate, disrupting whole ecosystems and endangering the stability of human society. Innovations in engineered microbial fermentation enable the fossil resource-free production of fuels, commodity chemicals, and materials, thereby reducing the carbon emissions associated with these products. Microorganisms have been engineered to catabolize sustainable sources of carbon and energy (i.e., plant biomass, plastic waste, and one-carbon feedstocks) and biosynthesize carbon-neutral or carbon-negative products. These engineering efforts exploit and optimize natural biological pathways or generate unnatural pathways which can biosynthesize chemicals that have not yet been accessed using synthetic chemistry. Further, recent advances in microbial fermentation seek not only to maximize the titer, rate, and yield of desired products, but also to tailor microbial catabolism to utilize inexpensive feedstocks. Ultimately, these advances aim to lower the cost of bioproduction so that microorganism-derived chemicals can be economically competitive with fossil-derived chemicals.

09 BIOMASS FUELS↗
DOE OSTI2021

Microalgal lipids: biochemistry and biotechnology

Microalgae, including cyanobacteria, are a genetically diverse and biochemically diverse group of mostly photosynthetic organisms that can be found in nearly every ecosystem. They produce a broad range of compounds, including structural and bioactive lipids with various roles in the metabolism of the cell and potential applications in biotechnology. Here, the majority of lipids are synthesized in the chloroplast using acetate to produce fatty acids and terpenoids via the acetate pathway and methylerythritol phosphate deoxy-xylulose phosphate pathway, respectively. This review will highlight the major groups of microalgal lipids as well as their applications in food, fuels, and specialty chemicals. Future directions include the development of microalgal chassis organisms and molecular tools to manipulate lipid synthesis for the enhanced production of target metabolites.

cyanobacteria↗
DOE OSTI2024

Lignin - A green material for antibacterial application — A review

Lignin's antibacterial properties have become increasingly relevant due to the rise of microbial infectious diseases and antibiotic resistance. Lignin is capable of interacting electrostatically with bacteria and contains polyphenols that cause damage to their cell walls. These features make lignin a desirable material to exhibit antibacterial behavior. Therefore, lignin in antibacterial applications offers a novel approach to address the growing need for sustainable and effective antibacterial materials. Recent research has explored the incorporation of lignin in various biomedical applications, such as wound dressings, implants, and drug delivery systems, highlighting their potential as a sustainable alternative to synthetic antibacterial agents. Furthermore, the development of lignin-based nanomaterials with enhanced antimicrobial activity is an active area of research that holds great promise for the future. Here, in this review, we have provided a summary of how lignin can be incorporated into different forms, such as composite and non-composite synthesis of antibacterial agents and their performances. The challenges and future considerations are also discussed in this review article.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Extraction of high-purity medium-chain-length polyhydroxyalkanoates via combined mechanical treatment and mild oxidation

Polyhydroxyalkanoates (PHAs) are a class of polyester polymers of microbial origin and considered biodegradable alternatives to conventional plastics. To make PHAs cost-competitive with synthetic plastics, their production cost, including extraction cost, should be significantly reduced. Herein, this study aimed to develop an effective extraction method based on combined mechanical disruption and chemical treatment for the recovery of high-purity medium-chain-length PHAs (mcl-PHAs) at a lower cost. mcl-PHAs-accumulating Pseudomonas strains were used for PHA extraction via high-pressure homogenization (HPH) coupled with surfactant treatment and mild alkaline hydrogen peroxide oxidation. The mechanical-chemical method was found to have strong synergy for PHA extraction while minimizing PHA depolymerization. The optimized condition resulted in nearly 90 % mcl-PHA recovery with high purity (>91 %). The extracted high-purity PHAs exhibited thermal and mechanical properties suitable for downstream applications entailing flexible and elastomeric materials.

42 ENGINEERING↗
DOE OSTI2022

Feedstock design for quality biomaterials

Feedstock design is crucial for lignocellulosic biomass use. Current strategies for feedstock design cannot be readily applied to improve the quality of biomass-based materials, limiting the sustainability and economics of lignocellulosic biorefineries. Recent studies have advanced the understanding of biomass structure–property relationships and discovered several characteristics, such as molecular weight, uniformity, linkage profile, and functional groups, that are critical for manufacturing diverse quality biomaterials. Further, these discoveries call for fundamentally different strategies for feedstock development. Such strategies need to rediscover the roles of monolignol biosynthesis enzymes and leverage lignin polymerization enzymes to achieve precise control of lignin molecular structure. These innovations could transform biomass into feedstock for high-quality biomaterials, addressing essential environmental challenges and empowering the bioeconomy.

09 BIOMASS FUELS↗
DOE OSTI2022

Production of β-ketoadipic acid from glucose in Pseudomonas putida KT2440 for use in performance-advantaged nylons

Biomass-derived chemicals can offer unique chemical functionality relative to petroleum-derived building blocks. To this end, here we report that β-ketoadipic acid (βKA), a C6 diacid with a β-ketone group, can be used as a performance-advantaged replacement for adipic acid in a nylon-6,6 analog. Building on our previous efforts to produce shikimate-derived products from carbohydrates, Pseudomonas putida KT2440 is engineered to produce βKA from glucose, achieving a 26 g/L titer. Following purification, βKA imparts an increase of 69 degrees C above the nylon-6,6 glass transition temperature and 20% reduced water permeability, equivalent to nylon-6,10. Molecular simulations predict that the enhanced thermal properties result from rigidity introduced by the β-ketone. Process analysis predicts that βKA can be produced for US$1.94/kg from sugars, requiring 63% less energy and emitting 43% less greenhouse gases than fossil-based adipic acid. Overall, this study illustrates the potential for βKA to serve as a useful building block for bio-based polymers.

09 BIOMASS FUELS↗
DOE OSTI2020

A Size-Selectively Biomolecule-Immobilized Nanoprobe-Based Chemiluminescent Lateral Flow Immunoassay for Detection of Avian-Origin Viruses

Here, a signal-amplifiable nanoprobe-based chemiluminescent lateral flow immunoassay (CL-LFA) was developed to detect avian influenza viruses (AIV) and other contagious and fatal viral avian-origin diseases worldwide. Signal-amplifiable nanoprobes are capable of size-selective immobilization of antibodies (binding receptors) and enzymes (signal transducers) on sensitive paper-based sensor platforms. Particle structure designs and conjugation pathways conducive for antigen accessibility to maximum amounts of immobilized enzymes and antibodies have advanced. The detection limit of the CL-LFA using the signal-amplifiable nanoprobe for the nucleoprotein of the H3N2 virus was 5 pM. Sensitivity tests for low pathogenicity avian influenza H9N2, H1N1, and high pathogenicity avian influenza H5N9 viruses were conducted, and the detection limits of CL-LFA were found to be 10 3.5 50% egg infective dose (EID 50 )/mL, 10 2.5 EID 50 /mL, and 10 4 EID 50 /mL, respectively, which is 20 to 100 times lower than that of a commercial AIV rapid test kit. Moreover, CL-LFA demonstrated high sensitivity and specificity against 37 clinical samples. The signal-amplifiable probe designed in this study is a potential diagnostic probe with ultrahigh sensitivity for applications in the field of clinical diagnosis, which requires sensitive antigen detection as evidenced by enhanced signaling capacity and sensitivity of the LFAs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Direct Mapping of Polyclonal Epitopes in Serum by HDX-MS

Elucidating the interactions that drive antigen recognition is central to understanding antibody-mediated protection and is vital for the rational design of immunogens. Often, structural knowledge of epitopes targeted by antibodies is derived from isolated studies of monoclonal antibodies, for which numerous structural techniques exist. In contrast, there are very few approaches capable of mapping the full scope of antigen surfaces targeted by polyclonal sera through the course of a natural antibody response. Here, in this study, we develop an approach using immobilized antigen coupled to hydrogen/deuterium exchange with mass spectrometry (HDX-MS) to probe epitope targeting in the context of the fully native serum environment. Using the well-characterized Staphylococcal enterotoxin B (SEB) as a model system, we show that complex combinations of epitopes can be detected and subtle differences across different anti-sera can be discerned. This work reveals new insight into how neutralizing antibodies and antisera target SEB, and more importantly, establishes a novel method for directly mapping the epitope landscape of polyclonal sera.

antigens↗
DOE OSTI2026

NMR of Fully and Partially 13 C-Enriched Biomass Enhances Pendent Group Structural Characterization

Traditional solution-state NMR experiments may either fail or yield unsatisfactory results when employing fully- 13 C-labeled biomass due to complications arising from 13 C– 13 C coupling. Constant-time analogs of HSQC experiments mitigate such issues and deliver enhanced sensitivity. A rarely reported CT-HSQC-TOCSY experiment allows the proton coupling network to deliver much of the same value as the parent experiment on unlabeled or 10–15%- 13 C-labeled biomass polymers but with enhanced sensitivity. In the absence of a viable HMBC analog for long-range correlations, a relayed C–C experiment, i.e., via directly bonded 13 C-labeled networks, enables the reliable assignment of coupled carbons, with the added advantage of correlating the more elusive quaternaries. A C–C-FLOPSY experiment takes advantage of fully- 13 C-labeled materials for mapping extensive carbon networks in the complex polymer mixtures inherent in biomass. Various pendent groups (tricin units, cis- and trans-p-coumarates, and p -hydroxybenzoates) that adorn lignins, and the cis- and trans-ferulates on arabinoxylan polysaccharides, are exquisitely revealed in spectra from isolated lignins or whole-cell-wall materials from maize, sorghum, and poplar.

biopolymers↗