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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Directed self-assembly of chiral liquid crystals into biomimetic bouligand structures in thin film

The Bouligand structure, renowned for its helicoidal arrangement and enhanced mechanical properties, has attracted significant research interest for its ability to impart enhanced strength to intrinsically soft materials. Biomimetic approaches have centered on fibrous structures in bulk materials, but translating this architecture into thin-film regime for miniaturized-wearable devices with programmable functions remains challenging. Here, we direct the self-assembly of cholesteric liquid crystals (CLCs) into hierarchical helical structures using chemically patterned surfaces. Alternating surface anchoring regions align uniform lying-down helices at the nanoscale, guiding a secondary microscale helical structure exhibiting both left- and right-handed twists. This mimetic Bouligand structure in CLCs enables optical modulation under applied field and strain with enhanced mechanical response. Simulations reveal the structural evolution from initial Bouligand configuration in LC layers to alternating twist helices. This research provides a basis for designing and manufacturing miniaturized or wearable devices with nanometer-scale precision in regulating electro-optical and mechanical properties. Bouligand structures, which offer strength in natural materials, are of interest but difficult to obtain. Here, the authors report the development of such structures by directed self-assembly of cholesteric single crystals into hierarchical helical structures, with the secondary structure having right and left-handed twists.

Bouligand structure↗
NASA NTRS2014

Overview of the 6 Meter HIAD Inflatable Structure and Flexible TPS Static Load Test Series

To support NASAs long term goal of landing humans on Mars, technologies which enable the landing of heavy payloads are being developed. Current entry, decent, and landing technologies are not practical for this class of payloads due to geometric constraints dictated by current launch vehicle fairing limitations. Therefore, past and present technologies are now being explored to provide a mass and volume efficient solution to atmospheric entry, including Hypersonic Inflatable Aerodynamic Decelerators (HIADs). At the beginning of 2014, a 6m HIAD inflatable structure with an integrated flexible thermal protection system (TPS) was subjected to a static load test series to verify the designs structural performance. The 6m HIAD structure was constructed in a stacked toroid configuration using nine inflatable torus segments composed of fiber reinforced thin films, which were joined together using adhesives and high strength textile woven structural straps to help distribute the loads throughout the inflatable structure. The 6m flexible TPS was constructed using multiple layers of high performance materials to protect the inflatable structure from heat loads that would be seen during atmospheric entry. To perform the static load test series, a custom test fixture was constructed. The fixture consisted of a structural tub rim with enough height to allow for displacement of the inflatable structure as loads were applied. The bottom of the tub rim had an airtight seal with the floor. The centerbody of the inflatable structure was attached to a pedestal mount as seen in Figure 1. Using an impermeable membrane seal draped over the test article, partial vacuum was pulled beneath the HIAD, resulting in a uniform static pressure load applied to the outer surface. During the test series an extensive amount of instrumentation was used to provide many data sets including: deformed shape, shoulder deflection, strap loads, cord loads, inflation pressures, and applied static load.In this overview, the 6m HIAD static load test series will be discussed in detail, including the 6m HIAD inflatable structure and flexible TPS design, test setup and execution, and finally initial results and conclusions from the test series.

inflatable aerodynamic decelerator↗
NASA NTRS2014

Overview of the 6m HIAD Inflatable Structure and Flexible TPS Static Load Test Series

To support NASAs long term goal of landing humans on Mars, technologies which enable the landing of heavy payloads are being developed. Current entry, decent, and landing technologies are not practical for this class of payloads due to geometric constraints dictated by current launch vehicle fairing limitations. Therefore, past and present technologies are now being explored to provide a mass and volume efficient solution to atmospheric entry, including Hypersonic Inflatable Aerodynamic Decelerators (HIADs). At the beginning of 2014, a 6m HIAD inflatable structure with an integrated flexible thermal protection system (TPS) was subjected to a static load test series to verify the designs structural performace. The 6m HIAD structure was constructed in a stacked toroid configuration using nine inflatable torus segments composed of fiber reinforced thin films, which were joined together using adhesives and high strength textile woven structural straps to help distribute the loads throughout the inflatable structure. The 6m flexible TPS was constructed using multiple layers of high performance materials to protect the inflatable structure from heat loads that would be seen during atmospheric entry. To perform the static load test series, a custom test fixture was constructed. The fixture consisted of a structural tub rim with enough height to allow for displacement of the inflatable structure as loads were applied. The bottom of the tub rim had an airtight seal with the floor. The centerbody of the inflatable structure was attached to a pedestal mount as seen in Figure 1. Using an impermeable membrane seal draped over the test article, partial vacuum was pulled beneath the HIAD, resulting in a uniform static pressure load applied to the outer surface. During the test series an extensive amount of instrumentation was used to provide many data sets including: deformed shape, shoulder deflection, strap loads, cord loads, inflation pressures, and applied static load.In this overview, the 6m HIAD static load test series will be discussed in detail, including the 6m HIAD inflatable structure and flexible TPS design, test setup and execution, and finally initial results and conclusions from the test series.

TPS↗
NASA NTRSDate not supplied

Automated Multi-Robot Assembly of Compliance Optimized Structures

Autonomous assembly of large structures is one of the fundamental challenges on the way towards NASA’s objectives of deep space exploration. In this work, we propose an algorithmic framework to optimize the assembly process of a prescribed target structure by constraining the assembly effort as well as maintaining structural soundness throughout the process. This framework uses structural topology optimization with assembly effort metrics to generate checkpoints for robotic traversal algorithms. Assembly effort is quantified by the Wasserstein metric between consecutive structural configurations during the assembly process. The robotic assembly task is split into two subtasks, where we first optimize for a set of key frames, then perform reconfiguration between consecutive frames. Key frames are optimized by adopting topology optimization techniques to reduce assembly effort and maintain structural integrity during the assembly process, while reconfiguration between key frames is performed using a path planning algorithm with a minimum weight maximum matching approach on a bipartite graph. We employ a Crystalline robot model in which each structural element is capable of locomotion through the structure and locking into place with neighboring elements after reaching its destination. An example assembly of a two-dimensional cantilever beam under volume constraints and structural compliance considerations is presented to demonstrate the approach. Finally, we conclude by discussing possible future extensions to this work, including adoption of better metrics, extension to three-dimensional large-scale problems, and exacting finer control of structural integrity during the path-planning phase.

robotic assembly↗
DOE OSTI2017

Nano-Array Integrated Structured Catalysts: A New Paradigm upon Conventional Wash-Coated Monolithic Catalysts?

The monolithic catalyst, namely the structured catalyst, is one of the important categories of catalysts used in various fields, especially in catalytic exhaust after-treatment. Despite its successful application in conventional wash-coated catalysts in both mobile and stationary catalytic converters, washcoat-based technologies are facing multi-fold challenges, including: (1) high Pt-group metals (PGM) material loading being required, driving the market prices; (2) less-than ideal distribution of washcoats in typically square-shaped channels associated with pressure drop sacrifice; and (3) far from clear correlations between macroscopic washcoat structures and their catalytic performance. To tackle these challenges, the well-defined nanostructure array (nano-array)-integrated structured catalysts which we invented and developed recently have been proven to be a promising class of cost-effective and efficient devices that may complement or substitute wash-coated catalysts. This new type of structured catalysts is composed of honeycomb-structured monoliths, whose channel surfaces are grown in situ with a nano-array forest made of traditional binary transition metal oxide support such as Al 2 O 3 , CeO 2 , Co 3 O 4 , MnO 2 , TiO 2 , and ZnO, or newer support materials including perovskite-type ABO3 structures, for example LaMnO 3 , LaCoO 3 , LaNiO, and LaFeO 3 . The integration strategy parts from the traditional washcoat technique. Instead, an in situ nanomaterial assembly method is utilized, such as a hydro (solva-) thermal synthesis approach, in order to create sound structure robustness, and increase ease and complex-shaped substrate adaptability. Specifically, the critical fabrication procedures for nano-array structured catalysts include deposition of seeding layer, in situ growth of nano-array, and loading of catalytic materials. The generic methodology utilization in both the magnetic stirring batch process and continuous flow reactor synthesis offers the nano-array catalysts with great potential to be scaled up readily and cost-effectively. The tunability of the structure and catalytic performance could be achieved through morphology and geometry adjustment and guest atoms and defect manipulation, as well as composite nano-array catalyst manufacture. Excellent stabilities under various conditions were also present compared to conventional wash-coated catalysts.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Unraveling the Solution‐State Supramolecular Structures of Donor–Acceptor Polymers and their Influence on Solid‐State Morphology and Charge‐Transport Properties

Abstract Polymer self‐assembly in solution prior to film fabrication makes solution‐state structures critical for their solid‐state packing and optoelectronic properties. However, unraveling the solution‐state supramolecular structures is challenging, not to mention establishing a clear relationship between the solution‐state structure and the charge‐transport properties in field‐effect transistors. Here, for the first time, it is revealed that the thin‐film morphology of a conjugated polymer inherits the features of its solution‐state supramolecular structures. A “solution‐state supramolecular structure control” strategy is proposed to increase the electron mobility of a benzodifurandione‐based oligo( p‐ phenylene vinylene) (BDOPV)‐based polymer. It is shown that the solution‐state structures of the BDOPV‐based conjugated polymer can be tuned such that it forms a 1D rod‐like structure in good solvent and a 2D lamellar structure in poor solvent. By tuning the solution‐state structure, films with high crystallinity and good interdomain connectivity are obtained. The electron mobility significantly increases from the original value of 1.8 to 3.2 cm 2 V −1 s −1 . This work demonstrates that “solution‐state supramolecular structure” control is critical for understanding and optimization of the thin‐film morphology and charge‐transport properties of conjugated polymers.

Zheng, Yu‐Qing↗
DOE OSTI2024

Structural determination of a full-length plant cellulose synthase informed by experimental and in silico methods

Three-dimensional structure determination and prediction of proteins with intrinsically disordered regions, unstructured regions, conformational flexibility, and lacking homologous structures are challenging. We previously predicted and refined an in silico structure of a plant cellulose synthase from cotton (GhCESA1), and more recently, cryo-electron microscopy (cryo-EM) has resolved a majority of the lengths of two CESA structures from poplar (PttCESA8) and cotton (GhCESA7). However, 26–30% of these cryo-EM structures remain unresolved, including the N-terminal domain, half of the class-specific region, the gating loop region, and the C-terminal domain. Here, we describe the generation and evaluation of a full-length hybrid GhCESA1 model based on this cryo-EM PttCESA8 structure, with unresolved regions completed using this in silico refined GhCESA1 model. All-atom molecular dynamics simulations and subsequent energy minimizations were performed for the in silico and hybrid GhCESA1 models in a lipid bilayer-water-ion environment, and structural stability, dynamics, energetics, contacts, and quality were evaluated. The unresolved regions were found to be the most dynamic, in agreement with their poor electron density with cryo-EM. The hybrid model exhibited a higher total secondary structure content, more favorable intra-protein and protein-lipid interaction energies, and improved quality metrics. Moreover, hydrogen bonding was revealed to be a primary mechanism for intra-protein and protein-lipid contacts. These results demonstrate that in silico structure prediction and refinement may be useful to augment experimental structure determination, especially for disordered and unstructured regions. Furthermore, this hybrid model can serve as a steppingstone to derive full-length homology models of other CESAs found in more experimentally tractable organisms.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

A fast, efficient direct slicing method for slender member structures

We describe a method for quickly and efficiently slicing structures consisting of a large number of slender members called struts connected at node positions called joints. Previous research on periodic lattice structures shows these structures are highly mechanically efficient with exceptionally high stiffness- and strength-to-weight ratios. Additive manufacturing technologies allow the construction slender member structures with complicated macroscale shapes. These structures could consist of thousands or millions of geometric primitives describing the struts. Structures with large numbers of geometric objects cause the conventional methods for manipulating, storing, and slicing the geometry of these parts via STL files to be highly inefficient. This work describes an alternate design process for slender member structures using efficient methods for manipulating, storing, and slicing the geometry of the part. These new methods, in particular a fast, efficient direct slicing method, enable printing slender member structures with over one hundred thousand struts. The slicing algorithm is nearly perfectly parallel so it could extend to handle structures with over one million struts, helping to facilitate the adoption of slender member structures for engineering-scale applications.

36 MATERIALS SCIENCE↗
DOE OSTI2018

A method to improve prediction of secondary structure for large single RNA sequences

The function of a particular RNA molecule within an organic system is principally determined by its structure. The current physical methods available for structure determination are time consuming and expensive. Hence, computational methods for structure prediction are often used. }The prediction of the structure of a large single sequence of RNA needs a lot of research work. In the present work, a method is introduced to improve the prediction of large single sequence RNA secondary structure obtained by Mfold program using the concept of minimum free energy. The Mfold program contains a constraint option that allows forcing some helices in the predicted structure. In our method, some of the firstly formed hairpins that are expected, by a statistical study, to be present in the real structure are forced in the Mfold predicted structure. The results show improvement, toward the real structure, in the Mfold predicted structure and this gives evidence to the RNA kinetic folding.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Inverse Band Structure Design via Materials Database Screening: Application to Square Planar Thermoelectrics

Electronic band structure contains a wealth of information on the electronic properties of a solid and is routinely computed. However, the more difficult problem of designing a solid with a desired band structure is an outstanding challenge. In order to address this inverse band structure design problem, we devise an approach using materials database screening with materials attributes based on the constituent elements, nominal electron count, crystal structure, and thermodynamics. Our strategy is tested in the context of thermoelectric materials, for which a targeted band structure containing both flat and dispersive components with respect to crystal momentum is highly desirable. We screen for thermodynamically stable or metastable compounds containing d 8 transition metals coordinated by anions in a square planar geometry in order to mimic the properties of recently identified oxide thermoelectrics with such a band structure. In doing so, we identify 157 compounds out of a total of over half a million candidates. After further screening based on electronic band gap and structural anisotropy, we explicitly compute the band structures for the several of the candidates in order to validate the approach. We successfully find two new oxide systems that achieve the targeted band structure. Electronic transport calculations on these two compounds, Ba 2 PdO 3 and La 4 PdO 7 , confirm promising thermoelectric power factor behavior for the compounds. This methodology is easily adapted to other targeted band structures and should be widely applicable to a variety of design problems.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Temperature-Sensitive Structure Evolution of Lithium–Manganese-Rich Layered Oxides for Lithium-Ion Batteries

Cathodes of lithium-rich layered oxides for high-energy Li-ion batteries in electrically powered vehicles are attracting considerable attention by the research community. Furthermore, current research is insufficient to account for their complex reaction mechanism and application. Thus, the structural evolution of lithium-manganese-rich layered oxides at different temperatures during electrochemical cycling has been investigated thoroughly, and their structural stability has been designed. The results indicated structure conversion from the two structures into a core-shell structure with a single distorted-monoclinic LiTMO 2 structure core and disordered-spinel/rock salt structure shell, along with lattice oxygen extraction and lattice densification, transition- metal migration, and aggregation on the crystal surface. Here, the structural conversion behavior was found to be seriously temperature sensitive, accelerated with higher temperature, and can be effectively adjusted by structural design. This study clarifies the structural evolution mechanism of these lithium-rich layered oxides and opens the door to the design of similar high-energy materials with better cycle stability.

25 ENERGY STORAGE↗
DOE OSTI2023

Protein remote homology detection and structural alignment using deep learning

Exploiting sequence–structure–function relationships in biotechnology requires improved methods for aligning proteins that have low sequence similarity to previously annotated proteins. We develop two deep learning methods to address this gap, TM-Vec and DeepBLAST. TM-Vec allows searching for structure–structure similarities in large sequence databases. It is trained to accurately predict TM-scores as a metric of structural similarity directly from sequence pairs without the need for intermediate computation or solution of structures. Once structurally similar proteins have been identified, DeepBLAST can structurally align proteins using only sequence information by identifying structurally homologous regions between proteins. It outperforms traditional sequence alignment methods and performs similarly to structure-based alignment methods. We show the merits of TM-Vec and DeepBLAST on a variety of datasets, including better identification of remotely homologous proteins compared with state-of-the-art sequence alignment and structure prediction methods.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Pressure-induced order–disorder transitions in β-In 2 S 3 : an experimental and theoretical study of structural and vibrational properties

We report this joint experimental and theoretical study of the structural and vibrational properties of β-In 2 S 3 upon compression shows that this tetragonal defect spinel undergoes two reversible pressure-induced order–disorder transitions up to 20 GPa. We propose that the first high-pressure phase above 5.0 GPa has the cubic defect spinel structure of α-In 2 S 3 and the second high-pressure phase ($\phi$-In 2 S 3 ) above 10.5 GPa has a defect α-NaFeO 2 -type (R$\bar{3}$) structure. This phase, related to the NaCl structure, has not been previously observed in spinels under compression and is related to both the tetradymite structure of topological insulators and to the defect LiTiO 2 phase observed at high pressure in other thiospinels. Structural characterization of the three phases shows that α-In 2 S 3 is softer than β-In 2 S 3 while $\phi$-In 2 S 3 is harder than β-In 2 S 3 . Vibrational characterization of the three phases is also provided, and their Raman-active modes are tentatively assigned. Our work shows that the metastable α phase of In 2 S 3 can be accessed not only by high temperature or varying composition, but also by high pressure. On top of that, the pressure-induced β–α–$\phi$ sequence of phase transitions evidences that β-In 2 S 3 , a B III 2 X V 3 compound with an intriguing structure typical of A II B III 2 X VI 4 compounds (intermediate between thiospinels and ordered-vacancy compounds) undergoes: (i) a first phase transition at ambient pressure to a disordered spinel-type structure (α-In 2 S 3 ), isostructural with those found at high pressure and high temperature in other B III 2 X V 3 compounds; and (ii) a second phase transition to the defect α-NaFeO 2 -type structure ($\phi$-In 2 S 3 ), a distorted NaCl-type structure that is related to the defect NaCl phase found at high pressure in A II B III 2 X VI 4 ordered-vacancy compounds and to the defect LiTiO 2 -type phase found at high pressure in A II B III 2 X VI 4 thiospinels. This result shows that In 2 S 3 (with its intrinsic vacancies) has a similar pressure behaviour to thiospinels and ordered-vacancy compounds of the A II B III 2 X VI 4 family, making β-In 2 S 3 the union link between such families of compounds and showing that group-13 thiospinels have more in common with ordered-vacancy compounds than with oxospinels and thiospinels with transition metals.

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

The influence of the 6s 2 configuration of Bi 3+ on the structures of A′BiNb 2 O 7 (A′ = Rb, Na, Li) layered perovskite oxides

Solid state compounds which exhibit non-centrosymmetric crystal structures are of great interest due to the physical properties they can exhibit. Here, the ‘hybrid improper’ mechanism – in which two non-polar distortion modes couple to, and stabilize, a further polar distortion mode, yielding an acentric crystal structure – offers opportunities to prepare a range of novel non-centrosymmetric solids, but examples of compounds exhibiting acentric crystal structures stabilized by this mechanism are still relatively rare. Here we describe a series of bismuth-containing layered perovskite oxide phases, RbBiNb 2 O 7 , LiBiNb 2 O 7 and NaBiNb 2 O 7 , which have structural frameworks compatible with hybrid-improper ferroelectricity, but also contain Bi 3+ cations which are often observed to stabilize acentric crystal structures due to their 6s 2 electronic configurations. Neutron powder diffraction analysis reveals that RbBiNb 2 O 7 and LiBiNb 2 O 7 adopt polar crystal structures (space groups I2cm and B2cm respectively), compatible with stabilization by a trilinear coupling of non-polar and polar modes. The Bi 3+ cations present are observed to enhance the magnitude of the polar distortions of these phases, but are not the primary driver for the acentric structure, as evidenced by the observation that replacing the Bi 3+ cations with Nd 3+ cations does not change the structural symmetry of the compounds. In contrast the non-centrosymmetric, but non-polar structure of NaBiNb 2 O 7 (space group P2 1 2 1 2 1 ) differs significantly from the centrosymmetric structure of NaNdNb 2 O 7 , which is attributed to a second-order Jahn-Teller distortion associated with the presence of the Bi3+ cations.

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

Effect of the abolition of intersubunit salt bridges on allosteric protein structural dynamics

A salt bridge, one of the representative structural factors established by non-covalent interactions, plays a crucial role in stabilizing the structure and regulating the protein function, but its role in dynamic processes has been elusive. Here, to scrutinize the structural and functional roles of the salt bridge in the process of performing the protein function, we investigated the effects of salt bridges on the allosteric structural transition of homodimeric hemoglobin (HbI) by applying time-resolved X-ray solution scattering (TRXSS) to the K30D mutant, in which the interfacial salt bridges of the wild type (WT) are abolished. The TRXSS data of K30D are consistent with the kinetic model that requires one monomer intermediate in addition to three structurally distinct dimer intermediates (I 1 , I 2 , and I 3 ) observed in WT and other mutants. The kinetic and structural analyses show that K30D has an accelerated biphasic transition from I 2 to I 3 by more than nine times compared to WT and lacks significant structural changes in the transition from R-like I 2 to T-like I 3 observed in WT, unveiling that the loss of the salt bridges interrupts the R–T allosteric transition of HbI. Besides, the correlation between the bimolecular CO recombination rates in K30D, WT, and other mutants reveals that the bimolecular CO recombination is abnormally decelerated in K30D, indicating that the salt bridges also affect the cooperative ligand binding in HbI. These comparisons of the structural dynamics and kinetics of K30D and WT show that the interfacial salt bridges not only assist the physical connection of two subunits but also play a critical role in the global structural signal transduction of one subunit to the other subunit via a series of well-organized structural transitions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Transient structured fluctuations in a two-dimensional system with multiple ordered phases

We report the structure of transient fluctuations in the liquid phase of a two-dimensional system that exhibits several ordered phases with different symmetries. The density-temperature phase diagram of the system studied, composed of particles with a repulsive shouldered soft-core pair interaction, has regions with stable liquid and hexatic phases, a square solid phase, two separate hexagonal solid phases, and a quasi-crystalline phase with 12-fold symmetry. We have examined the character of the structured fluctuations by computing the same-time aperture cross correlation function of particle configurations in several fluid regions near to and far from phase transition lines. The two primary goals of our study are (1) determination if the spectrum of structures of the fluctuations in the liquid is broader than or limited to the motifs exhibited by the ordered phases supported by the system and (2) determination of the density domains in the liquid that support particular transient structured fluctuations. In the system studied, along a low-temperature isotherm in the temperature-density plane that intersects all the ordered phases we find that the liquid phase exhibits structured fluctuations with hexagonal symmetry near both liquid-hexatic transition lines. Along the same isotherm and in the stable liquid between the lower density hexatic-to-liquid and the higher density liquid-to-square solid transitions, we find that transient hexagonal ordered fluctuations dominate the liquid region near the hexatic-to-liquid transition and square ordered fluctuations dominate the liquid region near the liquid-to square solid transition, but both of these structured fluctuations occur at all densities between these transition lines. At a higher temperature, at phase points in the liquid above, but close to the density maximum of an underlying transition, there are ordered fluctuations that can be correlated with the structure of the lower temperature phase. Although it is expected that very close to a liquid-ordered phase boundary a structured fluctuation in the liquid will have the same symmetry as the ordered phase, it is not obvious that structured fluctuations in thermodynamic states deep in the liquid phase will be similarly restricted. The most striking result of our calculations is that no evidence is found in the liquid phase for structured fluctuations with other symmetries than those of the ordered phases of the system.

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

Geometry and dynamics of passive scalar structures in compressible turbulent mixing

We present a structure-based numerical analysis of passive scalar mixing in decaying homogeneous isotropic turbulence (DHIT) and shock-turbulence interaction canonical configurations. The analysis focuses on the temporal evolution of ensembles of passive scalar structures, initialized as spheres of different sizes relative to the Taylor microscale. An algorithm is introduced to track the evolution of each individual structure and the interactions with other structures in the ensemble, relating changes in the surface geometry and the underlying physical processes (turbulent transport, scalar dissipation, and shock compression). The tracking algorithm is applied to datasets from shock-capturing direct numerical simulations of DHIT, with Taylor microscale Reynolds number Re λ =40 and turbulence Mach number M t =0.2 ⁠, and STI cases in which the turbulence is processed by a shock wave at Mach numbers M = 1.5 and 3.0. Temporal surface convolution increases for initially larger structures, resulting in a higher probability of locally hyperbolic geometries where breakup into smaller structures occurs. Shock-induced deformation of the structures amplifies breakup processes, enhancing mixing, particularly for larger structures. Mixing enhancement by the shock is manifested as an amplification of the surface-averaged scalar gradient, which increases for initially larger structures. The alignment between the scalar gradient and the most extensional strain-rate eigendirection on the scalar isosurfaces also increases across the shock. Larger magnitudes of the scalar gradient and its alignment with the most compressive strain-rate eigendirection correlate with flatter surface regions. Shock-induced structure compression increases the area coverage of flat regions, where the amplification of scalar gradient is localized.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Recent research on inherent molecular structure, physiochemical properties, and bio-functions of food and feed-type Avena sativa oats and processing-induced changes revealed with molecular microspectroscopic techniques

Avena sativa oat is a cereal widely used as human food and livestock feed. However, the low metabolized energy and the rapid rumen degradations of protein and starch have limited the use of A. sativa oat grains. To overcome this disadvantage, new A. sativa oat varieties have been developed. Additionally, heat-related processing has been performed to decrease the degradation rate and improve the absorption of amino acids in the small intestine. The nutritive value is reflected by both chemical composition and inherent molecular structure conformation. However, the traditional wet chemical analysis is not able to detect the inherent molecular structures within an intact tissue. The advanced synchrotron-radiation and globar-based molecular microspectroscopy have been developed recently and applied to study internal molecular structures and the processing induced structure changes in A. sativa oats and reveal how molecular structure changes in relation to nutrient availability. This review aimed to obtain the recent information regarding physiochemical properties, molecular structures, metabolic characteristics of protein, and the heat-induced changes in new A. sativa oat varieties. The use of the advanced vibrational molecular spectroscopy was emphasized, synchrotron- and globar-based (micro)spectroscopy, to reveal the inherent structure of A. sativa oats at cellular and molecular levels and to reveal the heat processing effect on the degradation characteristics and the protein molecular structure in A. sativa oats. The relationship between nutrient availability and protein molecular inherent structure was also presented. Information described in this review gives better insight in the physiochemical properties, molecular structure, and the heat-induced changes in A. sativa oat detected with advanced molecular spectroscopic techniques in combinination with conventional nutrition study techniques.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗