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DOE OSTI2018

A long‐lived Aβ oligomer resistant to fibrillization

Abstract The hydrophobic Aβ peptide is highly aggregation prone; it first forms soluble oligomers, which then convert into the amyloid fibrils found in the cerebral plaques of Alzheimer's disease. It is generally understood that as the peptide concentration of Aβ increases, the fibrillization process is accelerated, but we examine the limits on this phenomenon. We found that once a threshold concentration of Aβ is exceeded, a stable oligomer is formed at the expense of fibril formation. The suppression of fibril formation was observed by amyloid‐binding dye Thioflavin T and solution nuclear magnetic resonance (NMR). Small‐angle X‐ray scattering, size exclusion chromatography, and analytical ultracentrifugation demonstrated that Aβ peptides form a range of compact species, with a dimer being an early highly populated oligomer. Solution NMR allowed us to define the secondary structure of this Aβ dimer, which shows interlocking contacts between C‐terminal peptide strands. Thus, we present a novel Aβ oligomer that resists conversion to fibrils and remains stable for more than one year.

Nick, Mimi↗

DOE OSTI2020

Morphology and reactivity of size-selected titanium oxide nanoclusters on Au(111)

The morphology and reactivity of mass-selected titania clusters, Ti 3 O 6 and Ti 3 O 5 , deposited onto Au(111) were studied by scanning tunneling microscopy (STM) and temperature programmed desorption (TPD). Despite differing by only one oxygen atom, the stoichiometric Ti 3 O 6 and the sub-stoichiometric (“reduced”) Ti 3 O 5 clusters exhibit very different structures and preferred binding sites. The Ti 3 O 6 clusters preferentially bind at step edges and form small assemblies (2-4 clusters) on Au terraces, while the “reduced” Ti 3 O 5 clusters form much larger fractal-like assemblies that can extend across step boundaries. Annealing the Ti 3 O 5,6 /Au(111) systems to higher temperatures causes changes in the size-distributions of cluster assemblies but does not lead to the formation of TiO x nanoislands for temperatures ≤ 700 K. Reactivity studies show that the reduced Ti 3 O 5 cluster has higher activity than Ti 3 O 6 for 2-propanol dehydration, although both clusters exhibit substantial activity for dehydrogenation to acetone. Calculations using DFT+U suggest that the differences in aggregate morphology and reactivity are associated with the number of undercoordinated Ti 3c sites in the supported clusters.

36 MATERIALS SCIENCE↗

NASA NTRS2011

Low Fluid Shear Culture of Staphylococcus Aureus Represses hfq Expression and Induces an Attachment-Independent Biofilm Phenotype

Background: The opportunistic pathogen, Staphylococcus aureus, experiences fluctuations in fluid shear during infection and colonization of a human host. Colonization frequently occurs at mucus membrane sites such as in the gastrointestinal tract where the bacterium may experience low levels of fluid shear. The response of S. aureus to low fluid shear remains unclear. Methods: S. aureus was cultured to stationary phase using Rotating-Wall Vessel (RWV) bioreactors which produce a physiologically relevant low fluid shear environment. The bacterial aggregates that developed in the RWV were evaluated by electron microscopy as well as for antibiotic resistance and other virulence-associated stressors. Genetic expression profiles for the low-shear cultured S. aureus were determined by microarray analysis and quantitative real-time PCR. Results: Planktonic S. aureus cultures in the low-shear environment formed aggregates completely encased in high amounts of extracellular polymeric substances. In addition, these aggregates demonstrated increased antibiotic resistance indicating attachment-independent biofilm formation. Carotenoid production in the low-shear cultured S. aureus was significantly decreased, and these cultures displayed an increased susceptibility to oxidative stress and killing by whole blood. The hfq gene, associated with low-shear growth in Gram negative organisms, was also found to be down-regulated in S. aureus. Conclusions: Collectively, this data suggests that S. aureus decreases virulence characteristics in favor of a biofilm-dwelling colonization phenotype in response to a low fluid shear environment. Furthermore, the identification of an Hfq response to low-shear culture in S. aureus, in addition to the previously reported responses in Gram negative organisms, strongly suggests an evolutionarily conserved response to mechanical stimuli among structurally diverse prokaryotes.

Ott, C. Mark↗

DOE OSTI2020

NMR Studies of Block Copolymer-Based Supramolecules in Solution

Hierarchical assemblies from block copolymer (BCP)-based supramolecules have shown immense potential as programmable materials owing to their versatility for incorporating functional molecules and provide access to arrays of hierarchical structures. However, there remains a knowledge gap on the formation of the supramolecule in solution. Here, we applied NMR techniques to investigate the solution-phase behavior of the most studied supramolecular systems, polystyrene-block-poly(4-vinylpyridine)(3-pentadecylphenol) (PS-b-P4VP(PDP) r ). The results show that the supramolecule likely adopts a coil-comb conformation, despite the small molecule's (PDP) rapid exchange between the bonded and free states. The exchange rate (>10 4 s -1 ) exceeds the NMR time scale at the frequency of interest. The supramolecules form under dilute conditions (~2 vol %) and are attributed to the enthalpic gain of the hydrogen bonding between the PDP and 4VP. As the solute concentration increases (>10 vol %), the supramolecule forms micelle-like aggregates with PDP accumulated within the comb-block's pervaded volume based on analysis of the apparent molecular weight, viscosity, and chain dynamics. Overall, this work sheds light on the long-standing question regarding the evolution of the constituents in the BCP-based supramolecule in solution and provides valuable guidance toward their solution-based processing and morphological control.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Hydroxylpyromorphite, a mineral important to lead remediation: Modern description and characterization

Abstract Hydroxylpyromorphite, Pb5(PO4)3(OH), has been documented in the literature as a synthetic and naturally occurring phase for some time but has not previously been formally described as a mineral. It is fully described here for the first time using crystals collected underground in the Copps mine, Gogebic County, Michigan. Hydroxylpyromorphite occurs as aggregates of randomly oriented hexagonal prisms, primarily between about 20–35 μm in length and 6–10 μm in diameter. The mineral is colorless and translucent with vitreous luster and white streak. The Mohs hardness is ~3½–4; the tenacity is brittle, the fracture is irregular, and indistinct cleavage was observed on {001}. Electron microprobe analyses provided the empirical formula Pb4.97(PO4)3(OH0.69F0.33Cl0.06)Σ1.08. The calculated density using the measured composition is 7.32 g/cm3. Powder X-ray diffraction data for the type material is compared to data previously reported for hydroxylpyromorphite from the talc mine at Rabenwald, Austria, and from Whytes Cleuch, Wanlockhead, Scotland. Hydroxylpyromorphite is hexagonal, P63/m, at 100 K, a = 9.7872(14), c = 7.3070(10) Å, V = 606.16(19) Å3, and Z = 2. The structure [R1 = 0.0181 for 494 F>4σ(F) reflections] reveals that hydroxylpyromorphite adopts a column anion arrangement distinct from other members of the apatite supergroup due to the presence of fluorine and steric constraints imposed by stereoactive lone-pair electrons of Pb2+ cations. The F– anion sites are displaced slightly from hydroxyl oxygen anions, which allows for stronger hydrogen-bonding interactions that may in turn stabilize the observed column-anion arrangement and overall structure. Our modern characterization of hydroxylpyromorphite provides deeper understanding to a mineral useful for remediation of lead-contaminated water.

Geochemistry & Geophysics↗

DOE OSTI2026

Knowledge Graph of RB-Tnseq Data from Fitness Browser (KP-DP1)

Motivation: Predicting microbial gene fitness across environmental conditions remains a central challenge for predictive phenomics and autonomous experimentation. Fitness assays generate large volumes of genotype–phenotype measurements difficult to integrate with experimental metadata and biological function in a form that supports mechanistic reasoning. Knowledge graphs offer a semantic framework for unifying modalities and enabling context-aware inference. Results: We build GIMME (Graph Inference for Microbial Metabolism Exploration), a semantically grounded knowledge graph that unifies gene fitness measurements spanning 10 Pseudomonas species with experimental metadata and biological context. Media are decomposed into chemical components and experiments carry structured links to natural-language descriptions. The resulting graph supports two inference modes: (1) symbolic graph traversal to surface candidate gene–environment and gene–chemical associations, and (2) learned inference using heterogeneous graph neural networks that propagate information across neighborhoods. We formulate link regression over (gene, media, experiment) triplets, combining learned gene embeddings with pretrained LLM sourced text embeddings of node descriptions to predict gene fitness. We then augment a baseline MLP with an auxiliary message-passing encoder (GraphSAGE/GAT) that propagates information over gene–protein–function and media–chemical subgraphs, and fuse the two pathways with a gated residual connection. This approach produces strong agreement with held-out fitness measurements (GraphSAGE Pearson r 0.74) while also highlighting inference challenges in extreme-fitness regimes. We aggregate GAT edge-attention weights by relation type and layer to estimate which biological and environmental relations most influence fitness predictions. Conclusion: This work explores using knowledge graphs as “context graphs” for microbial phenotype prediction. They provide a rich substrate which enables explainable retrieval of supporting evidence, and provides a natural bridge to autonomous workflows that prioritize the next experiment.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1996

Soot and Radiation Measurements in Microgravity Jet Diffusion Flames

The subject of soot formation and radiation heat transfer in microgravity jet diffusion flames is important not only for the understanding of fundamental transport processes involved but also for providing findings relevant to spacecraft fire safety and soot emissions and radiant heat loads of combustors used in air-breathing propulsion systems. Our objectives are to measure and model soot volume fraction, temperature, and radiative heat fluxes in microgravity jet diffusion flames. For this four-year project, we have successfully completed three tasks, which have resulted in new research methodologies and original results. First is the implementation of a thermophoretic soot sampling technique for measuring particle size and aggregate morphology in drop-tower and other reduced gravity experiments. In those laminar flames studied, we found that microgravity soot aggregates typically consist of more primary particles and primary particles are larger in size than those under normal gravity. Comparisons based on data obtained from limited samples show that the soot aggregate's fractal dimension varies within +/- 20% of its typical value of 1.75, with no clear trends between normal and reduced gravity conditions. Second is the development and implementation of a new imaging absorption technique. By properly expanding and spatially-filtering the laser beam to image the flame absorption on a CCD camera and applying numerical smoothing procedures, this technique is capable of measuring instantaneous full-field soot volume fractions. Results from this technique have shown the significant differences in local soot volume fraction, smoking point, and flame shape between normal and reduced gravity flames. We observed that some laminar flames become open-tipped and smoking under microgravity. The third task we completed is the development of a computer program which integrates and couples flame structure, soot formation, and flame radiation analyses together. We found good agreements between model predictions and experimental data for laminar and turbulent flames under both normal and reduced gravity. We have also tested in the laboratory the techniques of rapid-insertion fine-wire thermocouples and emission pyrometry for temperature measurements. These techniques as well as laser Doppler velocimetry and spectral radiative intensity measurement have been proposed to provide valuable data and improve the modeling analyses.

Ku, Jerry C.↗

DOE OSTI2018

Dynamics of Organophosphate‐Induced Structural Changes in Acetylcholinesterase Revealed by Time‐Resolved Small‐Angle X‐Ray Scattering and Inelastic Neutron Scattering

Organophosphates (OPs), the active compounds in nerve agents and insecticides such as paraoxon (POX), exert their toxic effects by irreversibly inhibiting acetylcholinesterase (AChE). Currently available antidotes for OP toxicity can reactivate AChE, but reactivation rates are slow which can lead to irreversible nervous system damage or death. We hypothesize that better antidotes with accelerated reactivation rates can be developed by understanding the structural dynamics of OP‐AChE conjugates. Previous steady‐state small‐angle X‐ray scattering (SAXS) experiments showed that POX and certain other OPs induce quaternary structural changes in human AChE (hAChE) that were reversible by oxime antidotes. To characterize the dynamics of these OP‐induced structural changes we have used time‐resolved SAXS (TR‐SAXS) and inelastic neutron scattering (INS). Stopped‐flow TR‐SAXS experiments were performed at BL‐4 at the Stanford Synchrotron Radiation Lightsource by mixing a molar excess of POX (500 μM) with hAChE (50 μM). Scattering data were collected every 20 msec during the first 1000 msec after mixing. Changes in the solution structure of hAChE during this period occurred with k obs = 0.13(±0.01) s −1 . This rate of structural change is comparable to the rate of hAChE inactivation observed using biochemical assays. INS data were collected at the Cold Neutron Chopper Spectrometer at the Spallation Neutron Source at Oakridge National Laboratory using 100 mg samples of hAChE and POX‐hAChE that were lyophilized and rehydrated in D 2 O. INS data collected at 120 K (to prevent translational motions) were used to compare the vibrational density states of native and POX‐conjugated hAChE. The POX‐conjugated hAChE exhibited an increased number of vibrational states, particularly those associated with regional motions such as loop dynamics, whereas global collective motions remained unchanged. Molecular dynamics simulations were used to simulate the vibrational spectra and identify the region(s) in hAChE that contributed to the differences in the INS experimental data. In aggregate, these studies provide experimental evidence for OP conjugate‐induced changes in hAChE dynamics that has to be considered in the design of antidotes for OP poisoning that have improved efficacy and patient outcomes. Support or Funding Information This work was supported by the CounterACT Program, National Institutes of Health Office of the Director, Grant 1U01NS083451 from NINDS, and by grants to SSRL and ORNL from the U.S. Department of Energy, and the National Institutes of Health. This abstract is from the Experimental Biology 2018 Meeting. There is no full text article associated with this abstract published in The FASEB Journal .

Blumenthal, Donald K.↗

NASA NTRS2016

Partnering With NASA JSC for Community Research Needs; Collaborative and Student Opportunities via Jacobs and PSAMS Initiative

NASA Johnson Space Center's (JSC's) Astromaterials Research and Exploration Science (ARES) Division houses a unique combination of laboratories and other assets for conducting cutting-edge planetary research. These facilities have been accessed for decades by outside scientists; over the past five years, the 16 full time contract research and technical staff members in our division have hosted a total of 223 visiting researchers, representing 35 institutions. In order to continue to provide this level of support to the planetary sciences community, and also expand our services and collaboration within the broader scientific community, we intend to submit a proposal to NASA specifically for facilities support and establishment of our laboratories as a collective, PSAMS, Planetary Sample Analyses and Mission Science. This initiative should result in substantial cost savings to PIs with NASA funding who wish to use our facilities. Another cost saving could be realized by aggregating visiting user experiments and analyses through COMPRES, which would be of particular interest to researchers in earth and material sciences. JSC is a recognized NASA center of excellence for curation, and in future will allow PIs and mission teams easy access to samples in Curation facilities that they have been approved to study. Our curation expertise could also be used for a collection of experimental run products that could be shared and distributed to COMPRES community members. These experimental run products could range from 1 bar controlled atmosphere furnace, piston cylinder, multi-anvil, CETUS (see companion abstract), to shocked products. Coordinated analyses of samples is one of the major strengths of our division, where a single sample can be prepared with minimal destruction for a variety of chemical and structural analyses, from macro to nano-scale.

Danielson, Lisa↗

NASA NTRS2016

Partnering With NASA JSC for Community Research Needs; Collaborative and Student Opportunities via Jacobs and PSAMS Initiative

Danielson, Lisa↗

DOE OSTI2022

Tunable Electronic Structure via DNA-Templated Heteroaggregates of Two Distinct Cyanine Dyes

Not Available

77 NANOSCIENCE AND NANOTECHNOLOGY↗

NASA NTRS1997

The first living systems: a bioenergetic perspective

The first systems of molecules having the properties of the living state presumably self-assembled from a mixture of organic compounds available on the prebiotic Earth. To carry out the polymer synthesis characteristic of all forms of life, such systems would require one or more sources of energy to activate monomers to be incorporated into polymers. Possible sources of energy for this process include heat, light energy, chemical energy, and ionic potentials across membranes. These energy sources are explored here, with a particular focus on mechanisms by which self-assembled molecular aggregates could capture the energy and use it to form chemical bonds in polymers. Based on available evidence, a reasonable conjecture is that membranous vesicles were present on the prebiotic Earth and that systems of replicating and catalytic macromolecules could become encapsulated in the vesicles. In the laboratory, this can be modeled by encapsulated polymerases prepared as liposomes. By an appropriate choice of lipids, the permeability properties of the liposomes can be adjusted so that ionic substrates permeate at a sufficient rate to provide a source of monomers for the enzymes, with the result that nucleic acids accumulate in the vesicles. Despite this progress, there is still no clear mechanism by which the free energy of light, ion gradients, or redox potential can be coupled to polymer bond formation in a protocellular structure.

Review↗

NASA NTRS2013

Spatial Statistical Data Fusion (SSDF)

As remote sensing for scientific purposes has transitioned from an experimental technology to an operational one, the selection of instruments has become more coordinated, so that the scientific community can exploit complementary measurements. However, tech nological and scientific heterogeneity across devices means that the statistical characteristics of the data they collect are different. The challenge addressed here is how to combine heterogeneous remote sensing data sets in a way that yields optimal statistical estimates of the underlying geophysical field, and provides rigorous uncertainty measures for those estimates. Different remote sensing data sets may have different spatial resolutions, different measurement error biases and variances, and other disparate characteristics. A state-of-the-art spatial statistical model was used to relate the true, but not directly observed, geophysical field to noisy, spatial aggregates observed by remote sensing instruments. The spatial covariances of the true field and the covariances of the true field with the observations were modeled. The observations are spatial averages of the true field values, over pixels, with different measurement noise superimposed. A kriging framework is used to infer optimal (minimum mean squared error and unbiased) estimates of the true field at point locations from pixel-level, noisy observations. A key feature of the spatial statistical model is the spatial mixed effects model that underlies it. The approach models the spatial covariance function of the underlying field using linear combinations of basis functions of fixed size. Approaches based on kriging require the inversion of very large spatial covariance matrices, and this is usually done by making simplifying assumptions about spatial covariance structure that simply do not hold for geophysical variables. In contrast, this method does not require these assumptions, and is also computationally much faster. This method is fundamentally different than other approaches to data fusion for remote sensing data because it is inferential rather than merely descriptive. All approaches combine data in a way that minimizes some specified loss function. Most of these are more or less ad hoc criteria based on what looks good to the eye, or some criteria that relate only to the data at hand.

Braverman, Amy J.↗

DOE OSTI2017

From Aβ Filament to Fibril: Molecular Mechanism of Surface-Activated Secondary Nucleation from All-Atom MD Simulations

Secondary nucleation pathways in which existing amyloid fibrils catalyze the formation of new aggregates and neurotoxic oligomers are of immediate importance for the onset and progression of Alzheimer’s disease. Here, we apply extensive all-atom molecular dynamics simulations in explicit water to study surface-activated secondary nucleation pathways at the extended lateral β-sheet surface of a preformed Aβ9–40 filament. Calculation of free-energy profiles allows us to determine binding free energies and conformational intermediates for nucleation complexes consisting of 1–4 Aβ peptides. In addition, we combine the free-energy profiles with position-dependent diffusion profiles to extract complementary kinetic information and macroscopic growth rates. Single monomers bind to the β-sheet surface in a disordered, hydrophobically collapsed conformation, whereas dimers and larger oligomers can retain a cross-β conformation resembling a more ordered fibril structure. The association processes during secondary nucleation follow a dock/lock mechanism consisting of a fast initial encounter phase (docking) and a slow structural rearrangement phase (locking). The major driving forces for surface-activated secondary nucleation are the release of a large number of hydration water molecules and the formation of hydrophobic interface contacts, the latter being in contrast to the elongation process at filament tips, which is dominated by the formation of stable and highly specific interface hydrogen bonds. The calculated binding free energies and the association rates for the attachment of Aβ monomers and oligomers to the extended lateral β-sheet surface of the filament seed are higher compared to those for elongation at the filament tips, indicating that secondary nucleation pathways can become important once a critical concentration of filaments has formed.

Schwierz, Nadine↗

DOE OSTI2018

Interactions of VO x Species with Amorphous TiO 2 Domains on ALD-Derived Alumina-Supported Materials

We report that alumina-supported VO x –TiO 2 materials are synthesized by atomic layer deposition (ALD) and characterized by diffuse reflectance UV–vis (DRUV–vis) spectroscopy, Raman spectroscopy, and density functional theory (DFT) calculations in order to identify the metal oxide structures present on the surface of the support. Preferential binding of VO x to TiO 2 domains is demonstrated by Raman spectroscopy studies and confirmed by DFT. Varying distributions of V–O–Ti, V–O–V, and V–O–Al bonds are present in the examined materials. The interactions of VO x and TiO 2 are elucidated further under a reducing, H 2 environment at elevated temperatures. An enhancement in reducibility of VOx species is expected and observed upon the modification of alumina with TiO 2 above monolayer coverages, but also when a single ALD cycle of TiO 2 is deposited following the deposition of VO x on the support. X-ray photoelectron spectroscopy (XPS) detects changes in the oxidation state of vanadium, but not titanium during reduction. Lastly, reversible migration and aggregation of V and Ti atoms is also detected upon heating in H 2 .

36 MATERIALS SCIENCE↗

DOE OSTI2017

Molecular investigation on the binding of Cd(II) by the binary mixtures of montmorillonite with two bacterial species

Bacteria and phyllosilicate commonly coexist in the natural environment, producing various bacteria–clay complexes that are capable of immobilizing heavy metals, such as cadmium, via adsorption. However, the molecular binding mechanisms of heavy metals on these complex aggregates still remain poorly understood. This study investigated Cd adsorption on Gram-positive B. subtilis, Gram-negative P. putida and their binary mixtures with montmorillonite (Mont) using the Cd K-edge x-ray absorption spectroscopy (XAS) and isothermal titration calorimetry (ITC). We observed a lower adsorptive capacity for P. putida than B. subtilis, whereas P. putida–Mont and B. subtilis–Mont mixtures showed nearly identical Cd adsorption behaviors. EXAFS fits and ITC measurements demonstrated more phosphoryl binding of Cd in P. putida. The decreased coordination of C atoms around Cd and the reduced adsorption enthalpies and entropies for the binary mixtures compared to that for individual bacteria suggested that the bidentate Cd-carboxyl complexes in pure bacteria systems were probably transformed into monodentate complexes that acted as ionic bridging structure between bacteria and motmorillonite. This study clarified the binding mechanism of Cd at the bacteria–phyllosilicate interfaces from a molecular and thermodynamic view, which has an environmental significance for predicting the chemical behavior of trace elements in complex mineral–organic systems.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2018

Phosphorus Sorption to Aluminum‐based Water Treatment Residuals Reacted with Dairy Wastewater: 2. X‐Ray Absorption Spectroscopy

Phosphorus capture from wastewater can decrease water pollution and provide a P‐rich fertilizer alternative for use in agricultural production. This study was conducted to elucidate P retention mechanisms in Al‐based water treatment residuals (Al‐WTR) to gain insight regarding P sorption and the potential for P release from Al‐WTR after reaction with dairy wastewater. Synchrotron‐based microfocused X‐ray fluorescence (micro‐XRF) spectrometry, bulk P K ‐edge X‐ray absorption near edge structure spectroscopy (XANES), and P K ‐edge micro‐XANES spectroscopy were used to determine P distribution and speciation within the Al‐WTR materials. Bulk XANES analyses indicated a shift from ∼56 P atom % Ca‐associated P in the initial Al‐WTR to ∼32% P atom % Ca‐associated P after reaction with wastewater; Al‐associated P made up the remainder of the P species. According to XANES analyses, adsorption appeared to be the primary P retention mechanism in the Al‐WTR materials. However, micro‐XANES analyses depicted a more complicated picture of P retention mechanisms, with regions of primarily Al‐associated P, regions of primarily Ca‐associated P, regions of mixed Al‐ and Ca‐associated P, and distinct apatite‐ or octocalcium phosphate‐like P grains. Synchrotron micro‐XRF mapping further suggested that exposure of the aggregate exteriors to wastewater caused P to diffuse into the porous Al‐WTR aggregates. Organic P species were not explicitly identified via P K ‐edge XANES despite high organic matter content, suggesting that organic P may have been predominantly associated with mineral surfaces. Although diffusion and sorption to Al may decrease P bioavailability, Ca‐associated P may increase P bioavailability from Al‐WTR that is reused as a soil amendment. Core Ideas XAS provided unambiguous evidence of P associations with Al and Ca in water treatment residuals. Phosphorus adsorbed to Al and Ca surfaces in Al‐based water treatment residuals. Grains of apatite‐ or octocalcium phosphate‐like P were found in water treatment residuals. Phosphorus diffused into aggregates on reaction with P‐rich wastewater. Evidence from electron microscopy and XRD complemented these findings.

Massey, Michael S.↗

DOE OSTI2024

Dynamic Structural Change of Plant Epidermal Cell Walls under Strain

Abstract The molecular foundations of epidermal cell wall mechanics are critical for understanding structure–function relationships of primary cell walls in plants and facilitating the design of bioinspired materials. To uncover the molecular mechanisms regulating the high extensibility and strength of the cell wall, the onion epidermal wall is stretched uniaxially to various strains and cell wall structures from mesoscale to atomic scale are characterized. Upon longitudinal stretching to high strain, epidermal walls contract in the transverse direction, resulting in a reduced area. Atomic force microscopy shows that cellulose microfibrils exhibit orientation‐dependent rearrangements at high strains: longitudinal microfibrils are straightened out and become highly ordered, while transverse microfibrils curve and kink. Small‐angle X‐ray scattering detects a 7.4 nm spacing aligned along the stretch direction at high strain, which is attributed to distances between individual cellulose microfibrils. Furthermore, wide‐angle X‐ray scattering reveals a widening of (004) lattice spacing and contraction of (200) lattice spacing in longitudinally aligned cellulose microfibrils at high strain, which implies longitudinal stretching of the cellulose crystal. These findings provide molecular insights into the ability of the wall to bear additional load after yielding: the aggregation of longitudinal microfibrils impedes sliding and enables further stretching of the cellulose to bear increased loads.

59 BASIC BIOLOGICAL SCIENCES↗