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At least 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Component Identification of Solid Biomass Fuels Using Reflected Light Microscopy: Interlaboratory Study 2

As nations transition toward sustainable energy systems, biomass has become a vital component of global energy portfolios. Derived from organic materials such as wood, agricultural residues, forestry byproducts, and organic waste, biomass is a renewable energy source with significant environmental and economic benefits. Responsible biomass energy production can improve waste management, reduce emissions of greenhouse gases, and mitigate environmental pollution. However, as the diversity of biomass-derived fuels increases, robust quality assessment methods are essential to ensure their efficiency, safety, and minimal environmental impact. Reflected light microscopy (RLM) is one such technique with the potential to complement conventional physico-chemical analyses by enabling a rapid identification of material constituents and impurities. To refine this methodology and evaluate the reproducibility of solid biomass component identification using RLM, an interlaboratory study (ILS) was conducted. The study involved the recognition of 58 components across 45 photomicrographs, with the participation of 65 scientists and students from 25 countries. The participants faced high difficulty identifying some of the marked components, and as a result, the percentage of correct answers ranged from 19.0 % to 98.3 %, with an average correct identification rate of 62.7 %. The most challenging aspects of the identification process included distinguishing between woody and non-woody (agro) biomass, accurately identifying petroleum-derived materials, and differentiating agro biomass from inorganic matter. The results suggest that while RLM is an important tool for characterizing solid biomass, further development of methodology guidelines and training are necessary to enhance its effectiveness. Future research should prioritize preparing detailed, image-rich, microscopic morphological descriptions of biomass fuel components, which could improve the accuracy and reliability of using RLM in biomass fuel characterization.

09 BIOMASS FUELS↗
DOE OSTI2018

Effective moisture penetration depth model for residential buildings: Sensitivity analysis and guidance on model inputs

Moisture buffering of building materials has a significant impact on the building's indoor humidity, and building energy simulations need to model this buffering to accurately predict the humidity. Researchers requiring a simple moisture-buffering approach typically rely on the effective-capacitance model, which has been shown to be a poor predictor of actual indoor humidity. This paper describes an alternative two-layer effective moisture penetration depth (EMPD) model and its inputs. While this model has been used previously, there is a need to understand the sensitivity of this model to uncertain inputs. In this paper, we use the moisture-adsorbent materials exposed to the interior air: drywall, wood, and carpet. We use a global sensitivity analysis to determine which inputs are most influential and how the model's prediction capability degrades due to uncertainty in these inputs. We then compare the model's humidity prediction with measured data from five houses, which shows that this model, and a set of simple inputs, can give reasonable prediction of the indoor humidity.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2014

Leisure time activities related to carcinogen exposure and lung cancer risk in never smokers. A case-control study

We aim to assess the relationship between leisure time activities related to exposure to carcinogenic substances and lung cancer risk in a hospital-based case-control study performed in never smokers. We included never smoking cases with anatomopathologically confirmed lung cancer and never smoking controls undergoing trivial surgery, at 8 Spanish hospitals. The study was conducted between January 2011 and June 2013. Participants were older than 30 and had no previous neoplasms. All were personally interviewed focusing on lifestyle, environmental tobacco smoke exposure, occupational history and leisure time activities (including duration of such activities). Results were analyzed through logistic regression and adjusted also by residential radon and education level. We included 513 never smokers, 191 cases and 322 controls. The OR for those performing the studied leisure time activities was 1.43 (95%CI 0.78–2.61). When we restricted the analysis to those performing do-it-yourself activities for more than 10 years the OR was 2.21 (95%CI 0.93–5.27). Environmental tobacco smoke exposure did not modify this association. The effect for the different lung cancer histological types was very close to significance for adenocarcinoma but only when these activities were performed for more than 10 years. We encourage health professionals to recommend protective measures for those individuals while performing these hobbies to reduce the risk of lung cancer. - Highlights: • Some leisure time activities are associated with the exposure to carcinogenic substances. • These activities are model-making, painting (artistic or not), furniture refinishing or wood working. • Few studies have assessed lung cancer risk due to these hobbies and none in never-smokers. • Leisure activities related to exposure to carcinogenic substances present higher lung cancer risk. • The risk is higher when these activities are performed for more than 10 years.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Bio-distribution and deposition of wildfire smoke chemicals into olfactory bulb and brain of rats after intranasal instillation

Epidemiological and experimental studies suggest wildfire smoke is a potential contributor to neurological dysfunction and associated with neuroinflammation. Using doses comparable to those encountered during intense wildfire events (200-300 μg/m 3 ), we explore the absorption, distribution, metabolism, and elimination (ADME) and pharmacokinetics of representative members of major chemical classes (acid, phenol, PAH, aldehyde) in inhaled wood smoke condensates. Male Sprague Dawley rats were intranasally instilled with smoldering eucalyptus woodsmoke extract (WSE) reconstituted in saline spiked with 14 C-labeled palmitic acid (PA), benzo[a]pyrene (B[a]P), catechol (CAT) or benzaldehyde (BZ). Serum was collected from 5 min to 2 weeks after exposure and tissues were collected at 0.5, 2, 4, 24 h and 2 weeks after exposure. Urine was collected over the 24 h exposure. Tissues were collected, rinsed in PBS and analyzed by accelerator mass spectrometry (AMS) for 14C-labeled chemicals. PA and B[a]P entered circulation slowly, reached maximum concentration (C max ) near 15 ng/mL at 2 h, and had circulating concentrations near 1/3 C max 24 h after exposure. CAT and BZ rapidly entered circulation and were mostly cleared at 2 h. Excess 14 C from all four chemicals was detected in olfactory bulb and brain over the first 24 h but only PA (or its metabolites) was retained in olfactory bulb, brain and kidney at 2 weeks post exposure. All excess 14 C was cleared from the lung at 2 weeks. Metabolite analysis of urine (CAT, BZ and B(a)P) dosed samples did not detect any parent compound. CAT and BZ were rapidly cleared. The slower uptake and clearance of PA or B[a]P or their reactive metabolites when dosed with WSE in brain and olfactory bulb potentially provide greater opportunity for inflammatory response. This study suggests that wildfire smoke chemicals can enter the brain directly from the nasal cavity to the olfactory bulb and via systemic circulation.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2015

High pressure synthesis of a new phase of YbAg 2 : Structure, valence of Yb and properties

The new phase of YbAg 2 was obtained using high-pressure and high-temperature reaction. YbAg 2 crystallizes in the MgZn 2 structure (the space group P6 3 /mmc space group, No 194) with a = 5.68153(3) Å and c = 9.31995(7) Å and the unit cell volume V = 260.54(3) Å 3 . The XANES analysis showed that the valence state of Yb is +2.8. The low-temperature dependences of the electrical resistivity and magnetic susceptibility can be adequately described by a T 2 term that supports the Fermi-liquid picture. Furthermore, the Kadowaki–Woods relation gives a low value of the degeneracy (N = 2).

36 MATERIALS SCIENCE↗
DOE OSTI2018

Discrete element modeling of deformable pinewood chips in cyclic loading test

The design of efficient lignocellulosic biomass feedstock systems is challenging, as current laboratory characterization and design methods were developed primarily for fine powders with relatively low compressibility. Here, the discrete element method (DEM) is gaining prominence as an alternative method for modeling the bulk flow and transport of particulate materials in hoppers and feeders. However, prior DEM simulations investigating the flow of wood chips modeled the particles as simple rigid geometries such as spheres, rods or blocks, and neglected the effects of particle deformability and irregular shapes. As a consequence, those simplified DEM models may not provide enough key diagnosis to help improve the design of biomass feeding and handling equipment. This work presents a bonded-sphere DEM approach for characterizing the mechanical behavior of bulk flexible, deformable pinewood chips in a cyclic stress loading test. Clustered spheres that can bend and twist via elastic bonds are used to model irregular-shape particles in real pinewood chip samples. An axial compression tester, which contains 0.06 million bonded-sphere particles (1.35 million spheres) in a quarter cylinder, is simulated with a domain size similar to the experiments. With careful calibration, the simulations have delivered the bulk densities and the bulk moduli of elasticity that are in good agreement with those measured in the corresponding experiments. However, it is also been found challenging for the present DEM model to accurately predict the overall stress-strain behavior of bulk pinewood chips, especially the large sustained plastic deformation during unloading. Additional numerical tests have shown that the adjustment in certain contact parameters (e.g. bond stiffness) can lead to profound solution improvement, but meanwhile will induce extra challenges such as increased computing time. Future work will include an elasto-plastic particle bond model to enhance the simulation fidelity.

42 ENGINEERING↗
DOE OSTI2013

New characterisation method of electrical and electronic equipment wastes (WEEE)

Highlights: ► A novel method of characterisation of components contained in WEEE has been developed. ► This technique was applied on several samples generated from different recycling plants. ► Handheld NIR and XRF were used to determine types of plastics and flame retardants. ► WEEE processing flow-sheet was suggested. - Abstract: Innovative separation and beneficiation techniques of various materials encountered in electrical and electronic equipment wastes (WEEE) is a major improvement for its recycling. Mechanical separation-oriented characterisation of WEEE was conducted in an attempt to evaluate the amenability of mechanical separation processes. Properties such as liberation degree of fractions (plastics, metals ferrous and non-ferrous), which are essential for mechanical separation, are analysed by means of a grain counting approach. Two different samples from different recycling industries were characterised in this work. The first sample is a heterogeneous material containing different types of plastics, metals (ferrous and non-ferrous), printed circuit board (PCB), rubber and wood. The second sample contains a mixture of mainly plastics. It is found for the first sample that all aluminium particles are free (100%) in all investigated size fractions. Between 92% and 95% of plastics are present as free particles; however, 67% in average of ferromagnetic particles are liberated. It can be observed that only 42% of ferromagnetic particles are free in the size fraction larger than 20 mm. Particle shapes were also quantified manually particle by particle. The results show that the particle shapes as a result of shredding, turn out to be heterogeneous, thereby complicating mechanical separation processes. In addition, the separability of various materials was ascertained by a sink–float analysis and eddy current separation. The second sample was separated by automatic sensor sorting in four different products: ABS, PC–ABS, PS and rest product. The fractions were characterised by using the methodology described in this paper. The results show that the grade and liberation degree of the plastic products ABS, PC–ABS and PS are close to 100%. Sink–float separation and infrared plastic identification equipment confirms the high plastic quality. On the basis of these findings, a global separation flow sheet is proposed to improve the plastic separation of WEEE.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2014

Production patterns of packaging waste categories generated at typical Mediterranean residential building worksites

Highlights: • On-site segregation level: 1.80%; training and motivation strategies were not effective. • 70% Cardboard waste: from switches and sockets during the building services stage. • 40% Plastic waste: generated during structures and partition works due to palletizing. • >50% Wood packaging waste, basically pallets, generated during the envelope works. - Abstract: The construction sector is responsible for around 28% of the total waste volume generated in Europe, which exceeds the amount of household waste. This has led to an increase of different research studies focusing on construction waste quantification. However, within the research studies made, packaging waste has been analyzed to a limited extent. This article focuses on the packaging waste stream generated in the construction sector. To this purpose current on-site waste packaging management has been assessed by monitoring ten Mediterranean residential building works. The findings of the experimental data collection revealed that the incentive measures implemented by the construction company to improve on-site waste sorting failed to achieve the intended purpose, showing low segregation ratios. Subsequently, through an analytical study the generation patterns for packaging waste are established, leading to the identification of the prevailing kinds of packaging and the products responsible for their generation. Results indicate that plastic waste generation maintains a constant trend throughout the whole construction process, while cardboard becomes predominant towards the end of the construction works with switches and sockets from the electricity stage. Understanding the production patterns of packaging waste will be beneficial for adapting waste management strategies to the identified patterns for the specific nature of packaging waste within the context of construction worksites.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2015

Integrated gasification and plasma cleaning for waste treatment: A life cycle perspective

Highlights: • A life cycle assessment of an advanced two-stage process is undertaken. • A comparison of the impacts of the process when fed with 7 feedstock is presented. • Sensitivity analysis on the system is performed. • The treatment of RDF shows the lowest impact in terms of both GWP and AP. • The plasma shows a small contribution to the overall impact of the plant. - Abstract: In the past, almost all residual municipal waste in the UK was landfilled without treatment. Recent European waste management directives have promoted the uptake of more sustainable treatment technologies, especially for biodegradable waste. Local authorities have started considering other options for dealing with residual waste. In this study, a life cycle assessment of a future 20 MWe plant using an advanced two-stage gasification and plasma technology is undertaken. This plant can thermally treat waste feedstocks with different composition and heating value to produce electricity, steam and a vitrified product. The objective of the study is to analyse the environmental impacts of the process when fed with seven different feedstocks (including municipal solid waste, solid refuse fuel, reuse-derived fuel, wood biomass and commercial & industrial waste) and identify the process steps which contribute more to the environmental burden. A scenario analysis on key processes, such as oxygen production technology, metal recovery and the appropriate choice for the secondary market aggregate material, is performed. The influence of accounting for the biogenic carbon content in the waste from the calculations of the global warming potential is also shown. Results show that the treatment of the refuse-derived fuel has the lowest impact in terms of both global warming potential and acidification potential because of its high heating value. For all the other impact categories analysed, the two-stage gasification and plasma process shows a negative impact for all the waste streams considered, mainly due to the avoided burdens associated with the production of electricity from the plant. The plasma convertor, key characteristic of the thermal process investigated, although utilising electricity shows a relatively small contribution to the overall environmental impact of the plant. The results do not significantly vary in the scenario analysis. Accounting for biogenic carbon enhanced the performance of biomass and refuse-derived fuel in terms of global warming potential. The main analysis of this study has been performed from a waste management perspective, using 1 ton of waste as functional unit. A comparison of the results when 1 kWhe of electricity produced is used as functional unit shows similar trends for the environmental impact categories considered.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Modelling informally collected quantities of bulky waste and reusable items in Austria

Highlights: • Informal collectors from Hungary collect bulky waste and reusable items in Austria. • Two methodologies were applied to estimate the informally collected quantities. • Both approaches lead to an estimation of roughly 100,000 t p.a. informally collected. • The formal Austrian system collects 72 kg/cap/yr of bulky waste, WEE & scrap metal. • Informal collection amounts to approx. 12 kg/cap/yr. - Abstract: Disparities in earnings between Western and Eastern European countries are the reason for a well-established informal sector actively involved in collection and transboundary shipment activities from Austria to Hungary. The preferred objects are reusable items and wastes within the categories bulky waste, WEEE and metals, intended to be sold on flea markets. Despite leading to a loss of recyclable resources for Austrian waste management, these informal activities may contribute to the extension of the lifetime of certain goods when they are reused in Hungary; nevertheless they are discussed rather controversially. The aim of this paper is to provide objective data on the quantities informally collected and transhipped. The unique activities of informal collectors required the development and implementation of a new set of methodologies. The concept of triangulation was used to verify results obtained by field visits, interviews and a traffic counting campaign. Both approaches lead to an estimation of approx. 100,000 t per year of reusable items informally collected in Austria. This means that in addition to the approx. 72 kg/cap/yr formally collected bulky waste, bulky waste wood, household scrap (excluding packaging) and WEEE, up to a further 12 kg/cap/yr might, in the case that informal collection is abandoned, end up as waste or in the second-hand sector.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2017

Investigation of sewage sludge treatment using air plasma assisted gasification

Highlights: • Thermal air plasma assisted gasification of sewage sludge is examined. •Comparison of the process performance with and without plasma reactor was evaluated. • Plasma processing reduces gas calorific value but increases the yield. • Producer gas further can be utilized for drying of sewage sludge. - Abstract: This study presents an experimental investigation of downdraft gasification process coupled with a secondary thermal plasma reactor in order to perform experimental investigations of sewage sludge gasification, and compare process parameters running the system with and without the secondary thermal plasma reactor. The experimental investigation were performed with non-pelletized mixture of dried sewage sludge and wood pellets. To estimate the process performance, the composition of the producer gas, tars, particle matter, producer gas and char yield were measured at the exit of the gasification and plasma reactor. The research revealed the distribution of selected metals and chlorine in the process products and examined a possible formation of hexachlorobenzene. It determined that the plasma assisted processing of gaseous products changes the composition of the tars and the producer gas, mostly by destruction of hydrocarbon species, such as methane, acetylene, ethane or propane. Plasma processing of the producer gas reduces their calorific value but increases the gas yield and the total produced energy amount. The presented technology demonstrated capability both for applying to reduce the accumulation of the sewage sludge and production of substitute gas for drying of sewage sludge and electrical power.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Deciphering mixotrophic Clostridium formicoaceticum metabolism and energy conservation: Genomic analysis and experimental studies

Clostridium formicoaceticum, a Gram-negative mixotrophic homoacetogen, produces acetic acid as the sole metabolic product from various carbon sources, including fructose, glycerol, formate, and CO 2 . Its genome of 4.59-Mbp contains a highly conserved Wood-Ljungdahl pathway gene cluster with the same layout as that in other mixotrophic acetogens, including Clostridium aceticum , Clostridium carboxidivorans , and Clostridium ljungdahlii . For energy conservation, C. formicoaceticum does not have all the genes required for the synthesis of cytochrome or quinone used for generating proton gradient in H + -dependent acetogens such as Moorella thermoacetica ; instead, it has the Rnf system and a Na + -translocating ATPase similar to the one in Acetobacterium woodii. Furthermore its growth in both heterotrophic and autotrophic media were dependent on the sodium concentration. C. formicoaceticum has genes encoding acetaldehyde dehydrogenases, alcohol dehydrogenases, and aldehyde oxidoreductases, which could convert acetyl-CoA and acetate to ethanol and butyrate to butanol under excessive reducing equivalent conditions.

09 BIOMASS FUELS↗
DOE OSTI2022

13 C-metabolic flux analysis of Clostridium ljungdahlii illuminates its core metabolism under mixotrophic culture conditions

Carbon dioxide-fixing acetogenic bacteria (acetogens) utilizing the Wood-Ljungdahl Pathway (WLP) play an important role in CO 2 fixation in the biosphere and in the development of biological processes – alone or in cocultures, under both autotrophic and mixotrophic conditions – for production of chemicals and fuels. To date, limited work has been reported in experimentally validating and quantifying reaction fluxes of their core metabolic pathways. Here, the core metabolic model of the acetogen Clostridium ljungdahlii was interrogated using 13 C-metabolic flux analysis ( 13 C-MFA), which required the development of a new defined culture medium. Autotrophic, heterotrophic, and mixotrophic growth in defined medium was possible by adding 1 mM methionine to replace yeast extract. Our 13 C-MFA found an incomplete TCA cycle and inactive core pathways/reactions, notably those of the oxidative pentose phosphate pathway, Entner-Doudoroff pathway, and malate dehydrogenase. 13 C-MFA during mixotrophic growth using the parallel tracers [1– 13 C]fructose, [1,2– 13 C]fructose, [1,2,3– 13 C]fructose, and [U– 13 C]asparagine found that externally supplied CO 2 contributed the majority of carbon consumed. All internally-produced CO 2 from the catabolism of asparagine and fructose was consumed by the WLP. While glycolysis of fructose was active, it was not a major contributor to overall production of ATP, NADH, and acetyl-CoA. Gluconeogenic reactions were active despite the availability of organic carbon. Asparagine was catabolized equally via conversion to threonine and subsequent cleavage to produce acetaldehyde and glycine, and via deamination to fumarate and then the anaplerotic conversion of malate to pyruvate. Both pathways for asparagine catabolism produced acetyl-CoA, either directly via pyruvate or indirectly via the WLP. Cofactor stoichiometry based on our data predicted an essentially zero flux through the ferredoxin-dependent transhydrogenase (Nfn) reaction. Instead, nearly all of NADPH generated from the hydrogenase reaction was consumed by the WLP. Reduced ferredoxin produced by the hydrogenase reaction and glycolysis was mostly used for ATP generation via the RNF/ATPase system, with the remainder consumed by the WLP. NADH produced by RNF/ATPase was entirely consumed via the WLP.

13C metabolic flux analysis↗
DOE OSTI2017

X-ray Absorption Spectroscopy Reveals an Organometallic Ni–C Bond in the CO-Treated Form of Acetyl-CoA Synthase

Acetyl-CoA synthase (ACS) is a key enzyme in the Wood–Ljungdahl pathway of anaerobic CO 2 fixation, which has long been proposed to operate by a novel mechanism involving a series of protein-bound organometallic (Ni–CO, methyl–Ni, and acetyl–Ni) intermediates. Here we report the first direct structural evidence of the proposed metal–carbon bond. We describe the preparation of the highly active metal-replete enzyme and near-quantitative generation of the kinetically competent carbonylated intermediate. This advance has allowed a combination of Ni and Fe K-edge X-ray absorption spectroscopy and extended X-ray absorption fine structure experiments along with density functional theory calculations. The data reveal that CO binds to the proximal Ni of the six-metal metallocenter at the active site and undergoes dramatic structural and electronic perturbation in forming this organometallic Ni–CO intermediate. This direct identification of a Ni–carbon bond in the catalytically competent CO-bound form of the In conclusion, a cluster of ACS provides definitive experimental structural evidence supporting the proposed organometallic mechanism of anaerobic acetyl-CoA synthesis.

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

Challenges and Opportunities for Bio-oil Refining: A Review

Bio-oil derived from fast pyrolysis of lignocellulosic materials is among the most complex and inexpensive raw oils that can be produced today. Although commercial or demonstration scale fast pyrolysis units can readily produce this oil, this industry has not grown to significant commercial impact due to the lack of bio-oil market pull. This paper is a review of the challenges and opportunities for bio-oil upgrading and refining. Pyrolysis oil consists of six major fractions. (water 15-30 wt.%, light oxygenates, 8-26 wt.%. mono-phenols, 2-7 wt.%, water insoluble oligomers derived from lignin 15-25wt.%, and water soluble havey molecules 10-30 wt.%). The composition of water-soluble oligomers is relatively poorly studied. In the 1880s, bio-oil refining (formally known as wood distillation) targeted the separation and commercialization of C1-C4 light oxygenated compounds to produce methanol, acetic acid and acetone with the commercialization of the lignin derived water insoluble fraction for preserving wooden sailing vessels against rot. More recently the company Ensyn extracted and commercialized condensed natural smoke as a food additive. Most research efforts in the last twenty years have focused on the two-step hydrotreatment concept for the production of transportation fuels. In spite of major progress this concept remains at the demonstration. In this review, the opportunities and progress to separate bio-oil fractions and chemicals, mainly acetic acid (HAc), hydroxyacetaldehyde (HHA) and acetol, and convert them into value added co-products are thoroughly discussed. In spite of the large number of separation schemes and products tested, very few of them have been studied as part of fully integrated bio-oil refinery concepts. Furthermore, the synthesis, techno-economic and environmental evaluation of novel integrated bio-oil refinery concepts is likely to become a subject of intense research activity in the coming years.

09 BIOMASS FUELS↗
DOE OSTI2023

Selecting Suitable Near-Native Lignins for Research

There are several methods to isolate near-native lignins, including milled-wood lignin, enzymatic lignin, cellulolytic enzyme lignin, and enzymatic mild-acidolysis lignin. Which one is the most representative of the native lignin? Herein, near-native lignins were isolated from different plant groups and structurally analyzed to determine how well these lignins represented their native lignin counterparts. Analytical methods were applied to understand the molecular weight, monomer composition, and distribution of interunit linkages in the structure of the lignins. The results indicated that either enzymatic lignin or cellulolytic enzyme lignin may be used to represent native lignin in softwoods and hardwoods. None of the lignins, however, appeared to represent native lignins in grasses (monocot plants) because of substantial syringyl/guaiacyl differences. Furthermore, complicating the understanding of grass lignin structure, large amounts of hydroxycinnamates acylate their polysaccharides and, when released, are often conflated with actual lignin monomers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

The Nature of Hololignin

Acid chlorite delignification is frequently used to obtain a mixture of cellulose and hemicellulose known as holocellulose from biomass. While a majority of lignin is removed after holocellulose pulping, there appears to be a minor fraction of lignin that is more resistant to acid chlorite treatment and remains in the holocellulose even after repeated delignification treatment. This type of lignin, defined as hololignin, has not been characterized, is likely to contribute to biomass recalcitrance and is clearly of fundamental interest to understand its structural characteristics. In this study, hololignin isolated from poplar holocellulose was characterized with a wide array of techniques including GPC, quantitative 13 C, DEPT-135, HSQC, and 31 P NMR. The results were then compared to those from milled wood lignin (MWL), the representative native lignin isolated from poplar. NMR analysis demonstrated a depletion of cinnamyl aldehyde, acetyl group, and decrease of p-hydroxybenzoate structural units in hololignin. An enrichment of condensed structures in hololignin was observed. Hololignin also had a significantly lower molecular weight than MWL. Finally, hololignin is relatively enriched in guaiacyl units and has a lower S/G ratio, lower β-O-4 ether linkages, fewer aliphatic and phenolic hydroxyl groups, and more carboxylic acid groups than MWL.

09 BIOMASS FUELS↗
DOE OSTI2026

Conserved Macromolecular Architecture of Poplar Secondary Cell Walls Revealed by ssNMR and Atomistic Modeling

The macromolecular architecture of plant secondary cell walls governs wood's mechanical and biochemical properties, yet its natural intra-species variability remains poorly characterized. Here, we combined 13C solid-state NMR (ssNMR), multivariate statistical analysis, and molecular modeling to profile nanoscale structure across 13 genetically diverse Populus trichocarpa genotypes grown in 13C-enriched atmospheres. SsNMR-derived phenotypes spanning composition, structure, mobility, and inter-polymer proximities reveal a conserved architecture, with a subtle yet coordinated variation organizing into dominant structural and secondary mobility axes. A representative atomistic model captures these features and reproduces experimental metrics. Molecular dynamics simulations support a weak but consistent positive correlation between cellulose abundance and crystalline-like order, with interior cellulose chains enriched in tg (trans-gauche) conformations without expanding crystalline cores. Together, experiment and simulation reveal a genetically buffered, broadly conserved nanoscale architecture across genotypes, where subtle fine-tuning of cellulose bundling and matrix packing balances mechanical performance with biological function.

09 BIOMASS FUELS↗