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At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Unveiling the Structural Evolution of Ag 1.2 Mn 8 O 16 under Coulombically Controlled (De)Lithiation

MnO 2 materials are considered promising cathode materials for rechargeable lithium, sodium, and magnesium batteries due to their earth abundance and environmental friendliness. One polymorph of MnO 2 , α-MnO 2 , has 2 × 2 tunnels (4.6 Å × 4.6 Å) in its structural framework, which provide facile diffusion pathways for guest ions. In this work, a silver-ion-containing α-MnO 2 (Ag 1.2 Mn 8 O 16 ) is examined as a candidate cathode material for Li based batteries. Electrochemical stability of Ag 1.2 Mn 8 O 16 is investigated through Coulombically controlled reduction under 2 or 4 molar electron equivalents (e.e.). Terminal discharge voltage remains almost constant under 2 e.e. of cycling, whereas it continuously decreases under repetitive reduction by 4 e.e. Thus, detailed structural analyses were utilized to investigate the structural evolution upon lithiation. Significant increases in lattice a (17.7%) and atomic distances (~4.8%) are observed when x in Li x Ag 1.2 Mn 8 O 16 is >4. Ag metal forms at this level of lithiation concomitant with a large structural distortion to the Mn–O framework. In contrast, lattice a only expands by 2.2% and Mn–O/Mn-Mn distances show minor changes (~1.4%) at x < 2. The structural deformation (tunnel breakage) at x > 4 inhibits the recovery of the original structure, leading to poor cycle stability at high lithiation levels. This report establishes the correlation among local structure changes, amorphization processes, formation of Ag 0 , and long-term cycle stability for this silver-containing α-MnO 2 type material at both low and high lithiation levels.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Structures of the Mycobacterium tuberculosis GlpX protein (class II fructose-1,6-bisphosphatase): implications for the active oligomeric state, catalytic mechanism and citrate inhibition

The crystal structures of native class II fructose-1,6-bisphosphatase (FBPaseII) from Mycobacterium tuberculosis at 2.6 Å resolution and two active-site protein variants are presented. The variants were complexed with the reaction product fructose 6-phosphate (F6P). The Thr84Ala mutant is inactive, while the Thr84Ser mutant has a lower catalytic activity. The structures reveal the presence of a 222 tetramer, similar to those described for fructose-1,6/sedoheptulose-1,7-bisphosphatase from Synechocystis (strain 6803) as well as the equivalent enzyme from Thermosynechococcus elongatus . This homotetramer corresponds to a homologous oligomer that is present but not described in the crystal structure of FBPaseII from Escherichia coli and is probably conserved in all FBPaseIIs. The constellation of amino-acid residues in the active site of FBPaseII from M. tuberculosis ( Mt FBPaseII) is conserved and is analogous to that described previously for the E. coli enzyme. Moreover, the structure of the active site of the partially active (Thr84Ser) variant and the analysis of the kinetics are consistent with the previously proposed catalytic mechanism. The presence of metabolites in the crystallization medium (for example citrate and malonate) and in the corresponding crystal structures of Mt FBPaseII, combined with their observed inhibitory effect, could suggest the existence of an uncharacterized inhibition of this class of enzymes besides the allosteric inhibition by adenosine monophosphate observed for the Synechocystis enzyme. The structural and functional insights derived from the structure of Mt FBPaseII will provide critical information for the design of lead inhibitors, which will be used to validate this target for future chemical intervention.

Wolf, Nina M.↗
NASA NTRS1988

The Sudbury Structure (Ontario, Canada) and Vredefort Structure (South Africa): A comparison

Both the Sudbury Structure (SS) and the Witwatersrand Basin surrounding the Vredefort Structure (VS) host some of the most important base and precious metal deposits on earth. In both structures Precambrian igneous, sedimentary and volcanic rocks were affected by the structure forming process, either meteorite impact or endogenic explosion, or as some VS workers propose, by high strain tectonics. Besides these general features there are some geological and geophysical characteristics that are strikingly similar in both structures. There are, however, some obvious differences. Directly related to the structure forming processes are breccias in the footwall rocks of both structures. Pseudotachylite breccias occurring in both structures display great similarities. Chemical and physical characteristics of the pseudotachylites are similar in both structures. Both structures are characterized by overturned collar rocks, not evident everywhere around the SS. The VS is rimmed by an up or overturned collar of sediments and volcanics of the Witwatersrand, Ventersdorp and Transvaal Supergroups. Drilling information proved that the strata of the Witwatersrand Supergroup in the south of the VS are lying horizontally. Shockmetamorphic features such as planar microdeformations in rock forming minerals and shatter cones are present in both structures in the footwall rocks and in the SS also in the breccias of the OF. Both structures have large geophysical anomalies associated with them. In both structures the anomalies were interpreted as being caused by mafic-ultramafic complexes underlying the structures.

Dressler, B. O.↗
NASA NTRS1991

Nondestructive Structural Damage Detection in Flexible Space Structures Using Vibration Characterization

Spacecraft are susceptible to structural damage over their operating life from impact, environmental loads, and fatigue. Structural damage that is not detected and not corrected may potentially cause more damage and eventually catastrophic structural failure. NASA's current fleet of reusable spacecraft, namely the Space Shuttle, has been flown on several missions. In addition, configurations of future NASA space structures, e.g. Space Station Freedom, are larger and more complex than current structures, making them more susceptible to damage as well as being more difficult to inspect. Consequently, a reliable structural damage detection capability is essential to maintain the flight safety of these structures. Visual inspections alone can not locate impending material failure (fatigue cracks, yielding); it can only observe post-failure situations. An alternative approach is to develop an inspection and monitoring system based on vibration characterization that assesses the integrity of structural and mechanical components. A methodology for detecting structural damage is presented. This methodology is based on utilizing modal test data in conjunction with a correlated analytical model of the structure to: (1) identify the structural dynamic characteristics (resonant frequencies and mode shapes) from measurements of ambient motions and/or force excitation; (2) calculate modal residual force vectors to identify the location of structural damage; and (3) conduct a weighted sensitivity analysis in order to assess the extent of mass and stiffness variations, where structural damage is characterized by stiffness reductions. The approach is unique from other existing approaches in that varying system mass and stiffness, mass center locations, the perturbation of both the natural frequencies and mode shapes, and statistical confidence factors for structural parameters and experimental instrumentation are all accounted for directly.

Ricles, James M.↗
NASA NTRS1992

An expert system for integrated structural analysis and design optimization for aerospace structures

The results of a research study on the development of an expert system for integrated structural analysis and design optimization is presented. An Object Representation Language (ORL) was developed first in conjunction with a rule-based system. This ORL/AI shell was then used to develop expert systems to provide assistance with a variety of structural analysis and design optimization tasks, in conjunction with procedural modules for finite element structural analysis and design optimization. The main goal of the research study was to provide expertise, judgment, and reasoning capabilities in the aerospace structural design process. This will allow engineers performing structural analysis and design, even without extensive experience in the field, to develop error-free, efficient and reliable structural designs very rapidly and cost-effectively. This would not only improve the productivity of design engineers and analysts, but also significantly reduce time to completion of structural design. An extensive literature survey in the field of structural analysis, design optimization, artificial intelligence, and database management systems and their application to the structural design process was first performed. A feasibility study was then performed, and the architecture and the conceptual design for the integrated 'intelligent' structural analysis and design optimization software was then developed. An Object Representation Language (ORL), in conjunction with a rule-based system, was then developed using C++. Such an approach would improve the expressiveness for knowledge representation (especially for structural analysis and design applications), provide ability to build very large and practical expert systems, and provide an efficient way for storing knowledge. Functional specifications for the expert systems were then developed. The ORL/AI shell was then used to develop a variety of modules of expert systems for a variety of modeling, finite element analysis, and design optimization tasks in the integrated aerospace structural design process. These expert systems were developed to work in conjunction with procedural finite element structural analysis and design optimization modules (developed in-house at SAT, Inc.). The complete software, AutoDesign, so developed, can be used for integrated 'intelligent' structural analysis and design optimization. The software was beta-tested at a variety of companies, used by a range of engineers with different levels of background and expertise. Based on the feedback obtained by such users, conclusions were developed and are provided.

Source record↗
DOE OSTI2017

Structural Loads Analysis for Wave Energy Converters: Preprint

This study explores and verifies the generalized body-modes method for evaluating the structural loads on a wave energy converter (WEC). Historically, WEC design methodologies have focused primarily on accurately evaluating hydrodynamic loads, while methodologies for evaluating structural loads have yet to be fully considered and incorporated into the WEC design process. As wave energy technologies continue to advance, however, it has become increasingly evident that an accurate evaluation of the structural loads will enable an optimized structural design, as well as the potential utilization of composites and flexible materials, and hence reduce WEC costs. Although there are many computational fluid dynamics, structural analyses and fluid-structure-interaction (FSI) codes available, the application of these codes is typically too computationally intensive to be practical in the early stages of the WEC design process. The generalized body-modes method, however, is a reduced order, linearized, frequency-domain FSI approach, performed in conjunction with the linear hydrodynamic analysis, with computation times that could realistically be incorporated into the WEC design process. The objective of this study is to verify the generalized body-modes approach in comparison to high-fidelity FSI simulations to accurately predict structural deflections and stress loads in a WEC. Two verification cases are considered, a free-floating barge and a fixed-bottom column. Details for both the generalized body-modes models and FSI models are first provided. Results for each of the models are then compared and discussed. Finally, based on the verification results obtained, future plans for incorporating the generalized body-modes method into the WEC simulation tool, WEC-Sim, and the overall WEC design process are discussed.

17 WIND ENERGY↗
DOE OSTI2015

Stabilization of the Ti{sub 3}Co{sub 5}B{sub 2}-type structure for Ti{sub 3−x}Si{sub x}Ru{sub 5}B{sub 2} through Si–Ti substitution

We report a route for designing and synthesizing Ti{sub 3}Co{sub 5}B{sub 2}-type compounds in the Ti–Ru–B system by using chemical substitution of Si for Ti to decrease the d-electron-based antibonding interactions that it is argued would otherwise drive an instability in this structure for unsubstituted Ti{sub 3}Ru{sub 5}B{sub 2}. Ti{sub 3−x}Si{sub x}Ru{sub 5}B{sub 2} with x=0.75, 1.00 and 1.25 nominal compositions crystalizes in the Ti{sub 3}Co{sub 5}B{sub 2} structure type using arc melting methods, whereas at lower doping levels (x=0.0, 0.25 and 0.50) the more complex Zn{sub 11}Rh{sub 18}B{sub 8}-type structure is stable. Electronic structure calculations show that in hypothetical, unsubstituted Ti{sub 3}Ru{sub 5}B{sub 2} with the Ti{sub 3}Co{sub 5}B{sub 2}-type structure, the antibonding interactions are strong around the Fermi level between the Ti and Ru in the structure that form tetragonal prisms. We propose that weakening these strong interactions through the partial substitution of isovalent Si for Ti leads to the observed stability of the Ti{sub 3}Co{sub 5}B{sub 2}-type structure for Ti{sub 3−x}Si{sub x}Ru{sub 5}B{sub 2} for x≈1. - Graphical abstract: We present the designing and synthesizing of Ti{sub 3}Co{sub 5}B{sub 2}-type compounds in the Ti–Ru–B system by using chemical substitution of Si for Ti to decrease the d-electron-based antibonding interactions that would otherwise drive an instability in this structure for unsubstituted Ti{sub 3}Ru{sub 5}B{sub 2}. Electronic structure calculations show that in hypothetical, unsubstituted Ti{sub 3}Ru{sub 5}B{sub 2} with the Ti{sub 3}Co{sub 5}B{sub 2}-type structure, the antibonding interactions are strong around the Fermi level between the Ti and Ru in the structure that form tetragonal prisms. We propose that weakening these strong interactions through the partial substitution of isovalent Si for Ti leads to the observed stability of the Ti{sub 3}Co{sub 5}B{sub 2}-type structure for Ti{sub 3−x}Si{sub x}Ru{sub 5}B{sub 2} for x≈1. - Highlights: • New quaternary phase Ti{sub 3−x}Si{sub x}Ru{sub 5}B{sub 2} in Ti{sub 3}Co{sub 5}B{sub 2}-type structure is reported. • Chemical substitution of isovalent Si for Ti is used to stabilize the phase. • Decreasing the d-electron-based antibonding interactions is proved by calculation. • Physical properties of Ti{sub 3−x}Si{sub x}Ru{sub 5}B{sub 2} are presented down to 0.4 K.

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

RCSB protein data Bank: Next‐generation advanced search for exploration of experimental structures and computed structure models

Abstract The Protein Data Bank (PDB), established in 1971, is the primary global, open‐access archive for experimentally determined 3D macromolecular structures (proteins, RNA, DNA). The research‐focused RCSB.org web‐portal provides access to these data alongside more than one million machine‐learning‐predicted structure models, greatly expanding the available structural landscape. Rapid growth of both experimental and computational structures has increased the need for powerful yet accessible search tools that serve a broad and diverse scientific community. Herein, we describe a redesigned RCSB Protein Data Bank RCSB.org Advanced Search capability that supports intuitive discovery of 3D structures through a unified interface. This interface integrates annotation‐, sequence‐, and 3D structure‐based searches, embeds an interactive 3D viewer, and incorporates curated biological knowledge, such as catalytic site definitions from Mechanism and Catalytic Site Atlas and ligand‐guided structural motifs, for constructing geometry‐driven queries. A new Chemical Search tool allows definition of chemical queries via an integrated drawing tool or standard identifiers, seamlessly combining them with annotation filters. By allowing query definition directly within spatial and chemical contexts, these search interfaces reduce the need for detailed knowledge of residue numbering, chain identifiers, or external cheminformatics software. This capability enables efficient exploration of structures, chemical diversity, and structure–function relationships across all life domains. The redesigned interfaces can be accessed directly at rcsb.org/search/advanced for Advanced Search and rcsb.org/search/chemical for Chemical Search.

Rose, Yana [Research Collaboratory for Structural ↗
DOE OSTI2020

FAST.Farm Development and Validation of Structural Load Prediction Against Large Eddy Simulations

FAST.Farm is a mid-fidelity engineering tool developed by the National Renewable Energy Laboratory targeted at accurately and efficiently predicting wind turbine power production and structural loading in wind farm settings, including wake interactions between turbines. FAST.Farm is based on several principles of the dynamic wake meandering (DWM) model, but also addresses limitations of previous DWM implementations. Previous FAST.Farm studies have shown the similarities and differences between FAST.Farm and large eddy simulations for rigid turbine cases. The objective of this work is to quantify the ability of FAST.Farm to accurately predict turbine structural response in a small wind farm. This is done by comparing FAST.Farm structural response to SOWFA-OpenFAST results for three laterally-aligned turbines. The purpose of this study is to characterize the similarities and differences between FAST.Farm and a higher fidelity model for predicting turbine structural response in a wind farm for differing atmospheric inflows. Strong statistical agreement was found between FAST.Farm and SOWFA-OpenFAST structural response for the non-waked upstream turbine, and good agreement was found for the downstream turbines for most structural quantities. Higher differences were seen for downstream turbines with low ambient turbulence intensity or yawed turbines, suggesting areas for FAST.Farm wake dynamics modeling improvements. For all cases and turbines, small statistical differences were seen between blade deflections and bending moments, with larger differences for tower-top and tower-base bending moments. Overall, the results establish confidence for applying FAST.Farm to wind farm power and loads analyses and identify areas where further model validations and model improvements should be targeted.

49 EE - Wind and Water Power Program - Wind (EE-4W↗
DOE OSTI2016

Local structure, composition, and crystallization mechanism of a model two-phase “composite nanoglass”

We report a detailed study of the local composition and structure of a model, bi-phasic nanoglass with nominal stoichiometry Cu{sub 55}Nb{sub 45}. Three dimensional atom probe data suggest a nanoscale-phase-separated glassy structure having well defined Cu-rich and Nb-rich regions with a characteristic length scale of ≈3 nm. However, extended x-ray absorption fine structure analysis indicates subtle differences in the local environments of Cu and Nb. While the Cu atoms displayed a strong tendency to cluster and negligible structural order beyond the first coordination shell, the Nb atoms had a larger fraction of unlike neighbors (higher chemical order) and a distinctly better-ordered structural environment (higher topological order). This provides the first experimental indication that metallic glass formation may occur due to frustration arising from the competition between chemical ordering and clustering. These observations are complemented by classical as well as ab initio molecular dynamics simulations. Our study indicates that these nanoscale phase-separated glasses are quite distinct from the single phase nanoglasses (studied by Gleiter and others) in the following three respects: (i) they contain at least two structurally and compositionally distinct, nanodispersed, glassy phases, (ii) these phases are separated by comparatively sharp inter-phase boundaries, and (iii) thermally induced crystallization occurs via a complex, multi-step mechanism. Such materials, therefore, appear to constitute a new class of disordered systems that may be called a composite nanoglass.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Using support vector machines to improve elemental ion identification in macromolecular crystal structures

A method to automatically identify possible elemental ions in X-ray crystal structures has been extended to use support vector machine (SVM) classifiers trained on selected structures in the PDB, with significantly improved sensitivity over manually encoded heuristics. In the process of macromolecular model building, crystallographers must examine electron density for isolated atoms and differentiate sites containing structured solvent molecules from those containing elemental ions. This task requires specific knowledge of metal-binding chemistry and scattering properties and is prone to error. A method has previously been described to identify ions based on manually chosen criteria for a number of elements. Here, the use of support vector machines (SVMs) to automatically classify isolated atoms as either solvent or one of various ions is described. Two data sets of protein crystal structures, one containing manually curated structures deposited with anomalous diffraction data and another with automatically filtered, high-resolution structures, were constructed. On the manually curated data set, an SVM classifier was able to distinguish calcium from manganese, zinc, iron and nickel, as well as all five of these ions from water molecules, with a high degree of accuracy. Additionally, SVMs trained on the automatically curated set of high-resolution structures were able to successfully classify most common elemental ions in an independent validation test set. This method is readily extensible to other elemental ions and can also be used in conjunction with previous methods based on a priori expectations of the chemical environment and X-ray scattering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Symmetry-mode analysis for local structure investigations using pair distribution function data

Symmetry-adapted distortion modes provide a natural way of describing distorted structures derived from higher-symmetry parent phases. Structural refinements using symmetry-mode amplitudes as fit variables have been used for at least ten years in Rietveld refinements of the average crystal structure from diffraction data; more recently, this approach has also been used for investigations of the local structure using real-space pair distribution function (PDF) data. Here, the value of performing symmetry-mode fits to PDF data is further demonstrated through the successful application of this method to two topical materials: TiSe2, where a subtle but long-range structural distortion driven by the formation of a charge-density wave is detected, and MnTe, where a large but highly localized structural distortion is characterized in terms of symmetry-lowering displacements of the Te atoms. Here, the analysis is performed using fully open-source code within the DiffPy framework via two packages developed for this work: isopydistort, which provides a scriptable interface to the ISODISTORT web application for group theoretical calculations, and isopytools, which converts the ISODISTORT output into a DiffPy-compatible format for subsequent fitting and analysis. These developments expand the potential impact of symmetry-adapted PDF analysis by enabling high-throughput analysis and removing the need for any commercial software.

36 MATERIALS SCIENCE↗
DOE OSTI2019

RDMA vs. RPC for Implementing Distributed Data Structures

Distributed data structures are key to implementing scalable applications for scientific simulations and data analysis. In this paper we look at two implementation styles for distributed data structures: remote direct memory access (RDMA) and remote procedure call (RPC). We focus on operations that require individual accesses to remote portions of a distributed data structure, e.g., accessing a hash table bucket or distributed queue, rather than global operations in which all processors collectively exchange information. We look at the trade-offs between the two styles through microbenchmarks and a performance model that approximates the cost of each. The RDMA operations have direct hardware support in the network and therefore lower latency and overhead, while the RPC operations are more expressive but higher cost and can suffer from lack of attentiveness from the remote side. We also run experiments to compare the real-world performance of RDMA- and RPC-based data structure operations with the predicted performance to evaluate the accuracy of our model, and show that while the model does not always precisely predict running time, it allows us to choose the best implementation in the examples shown. We believe this analysis will assist developers in designing data structures that will perform well on current network architectures, as well as network architects in providing better support for this class of distributed data structures.

distributed data structures↗
DOE OSTI2016

PRINCEPS: A computer-based approach to the structural description and recognition of trends within structural databases, and its application to the Ce-Ni-Si System

Intermetallic crystal structures offer an enormous structural diversity, with an endless array of structural motifs whose connection to stability and physical properties are often mysterious. Making sense of the often complex crystal structures that arise here, developing a clear structural description, and identifying connections to other phases can be laborious and require an encyclopedic knowledge of structure types. In this Article, we present PRINCEPS, an algorithm based on a new coordination environment projection scheme that facilitates the structural analysis and comparison of such crystal structures. We demonstrate the potential of this approach by applying it to the complex Ce-Ni-Si ternary system, whose 17 binary and 21 ternary phases would present a daunting challenge to one seeking to understand the system by manual inspection (but has nonetheless been well-described through the heroic efforts of previous researchers). With the help of PRINCEPS, most of the ternary phases in this system can be rationalized as intergrowths of simple structural fragments, and grouped into a handful of structural series (with some outliers). Lastly, these results illustrate how the PRINCEPS approach can be used to organize a vast collection of crystal structures into structurally meaningful families, and guide the description of complex atomic arrangements.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Rare earth silicates and germanates crystallizing in the wadeite and related structure types

Single crystals of six new alkali lanthanide silicates and germanates were synthesized via the flux growth method. A2CeSi3O9 (A = Rb, Cs) and Cs2CeGe3O9 crystallize in the Wadeite structure with space group P63/m and lattice parameters a = 7.1950(2) Å and c = 10.5109(3) Å for the Rb analogue. K2CeSi3O9 crystallizes in a previously unobserved monoclinic distortion of the Wadeite structure with space group P21/n and lattice parameters a = 7.0801(2) Å, b = 10.458(2) Å, c = 12.238(2) Å and β = 90.07(3)°. Finally, Cs8Dy2Ge16O39 and Cs8Dy2Ge16O38F2 crystallize in two new structure types that are related to each other and to the Wadeite structure. Cs8Dy2Ge16O39 crystallizes in the monoclinic space group P2/c with lattice parameters a = 12.4054(3) Å, b = 7.4310(2) Å, c = 24.5761(6) Å, and β = 90.8849(16)° and Cs8Dy2Ge16O38F2 crystallizes in the orthorhombic space group Pnn2 with lattice parameters a = 12.3489(4) Å, b = 12.4805(5) Å, and c = 7.3802(3) Å. The synthesis and structure of the six compounds are reported and the crystallochemical reasons for the formation of each structure are discussed.

nuclear, materials and chemistry by design, synthe↗
DOE OSTI2016

Forging Fast Ion Conducting Nanochannels with Swift Heavy Ions: The Correlated Role of Local Electronic and Atomic Structure

Atomically disordered oxides have attracted significant attention in recent years due to the possibility of enhanced ionic conductivity. However, the correlation between atomic disorder, corresponding electronic structure, and the resulting oxygen diffusivity is not well understood. The disordered variants of the ordered pyrochlore structure in gadolinium titanate (Gd 2 Ti 2 O 7 ) are seen as a particularly interesting prospect due to intrinsic presence of a vacant oxygen site in the unit atomic structure, which could provide a channel for fast oxygen conduction. As such, in the present work, we provide insights into the subangstrom scale on the disordering-induced variations in the local atomic environment and its effect on the electronic structure in high-energy ion irradiation-induced disordered nanochannels, which can be utilized as pathways for fast oxygen ion transport. With the help of an atomic plane-by-plane-resolved analyses, the work shows how the presence of various types of TiO$_x$ polyhedral that exist in the amorphous and disordered crystalline phase modify the electronic structures relative to the ordered pyrochlore phase in Gd 2 Ti 2 O 7 . The correlated molecular dynamics simulations on the disordered structures show a remarkable enhancement in oxygen diffusivity as compared with ordered pyrochlore lattice and make that a suitable candidate for applications requiring fast oxygen conduction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Amyloid structure exhibits polymorphism on multiple length scales in human brain tissue

Although aggregation of Aβ amyloid fibrils into plaques in the brain is a hallmark of Alzheimer's Disease (AD), the correlation between amyloid burden and severity of symptoms is weak. One possible reason is that amyloid fibrils are structurally polymorphic and different polymorphs may contribute differentially to disease. However, the occurrence and distribution of amyloid polymorphisms in human brain is poorly documented. Here we seek to fill this knowledge gap by using X-ray microdiffraction of histological sections of human tissue to map the abundance, orientation and structural heterogeneities of amyloid within individual plaques; among proximal plaques and in subjects with distinct clinical histories. A 5 µ x-ray beam was used to generate diffraction data with each pattern arising from a scattering volume of only ~ 450 µ3 , making possible collection of dozens to hundreds of diffraction patterns from a single amyloid plaque. X-ray scattering from these samples exhibited all the properties expected for scattering from amyloid. Amyloid distribution was mapped using the intensity of its signature 4.7 Å reflection which also provided information on the orientation of amyloid fibrils across plaques. Margins of plaques exhibited a greater degree of orientation than cores and orientation around blood vessels frequently appeared tangential. Variation in the structure of Aβ fibrils is reflected in the shape of the 4.7 Å peak which usually appears as a doublet. Variations in this peak correspond to differences between the structure of amyloid within cores of plaques and at their periphery. Examination of tissue from a mismatch case - an individual with high plaque burden but no overt signs of dementia at time of death - revealed a diversity of structure and spatial distribution of amyloid that is distinct from typical AD cases. As a result, we demonstrate the existence of structural polymorphisms among amyloid within and among plaques of a single individual and suggest the existence of distinct differences in the organization of amyloid in subjects with different clinical presentations.

59 BASIC BIOLOGICAL SCIENCES↗