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NSF/ESF Workshop on Smart Structures and Advanced Sensors, Santorini Island, Greece, June 26-28, 2005: Structural Actuation and Adaptation Working Group

This document is a result of discussions that took place during the workshop. It describes current state of research and development (R&D) in the areas of structural actuation and adaptation in the context of smart structures and advanced sensors (SS&AS), and provides an outlook to guide future R&D efforts to develop technologies needed to build SS&AS. The discussions took place among the members of the Structural Actuation and Adaptation Working Group, as well as in general sessions including all four working groups. Participants included members of academia, industry, and government from the US and Europe, and representatives from China, Japan, and Korea.

Figueroa, Fernando↗

Sandwiched structural panel having a bi-directional core structure

A structural panel assembly has a bi-directional core structure sandwiched between and secured to a pair of outer side wall members. The core structure is formed from first and second perpendicular series of elongated strip members having crenelated configurations. The strip members in the first series thereof are transversely interwoven with the strip members in the second series thereof in a manner such that crest portions of the strip members in the first series overlie and oppose trough portions of the strip members in the second series, and trough portions of the strip members in the first series underlie and oppose crest portions of the strip members in the second series. The crest portions of all of the strip members lie generally in a first plane and are secured to the inner side of one of the panel assembly outer side walls, and the trough portions of all of the strip members lie generally in a second plane and are secured to the inner side of the other panel assembly outer side wall.

Weddendorf, Bruce↗

Research Developments in Nondestructive Evaluation and Structural Health Monitoring for the Sustainment of Composite Aerospace Structures at NASA

The use of composite materials continues to increase in the aerospace community due to the potential benefits of reduced weight, increased strength, and manufacturability. Ongoing work at NASA involves the use of the large-scale composite structures for spacecraft (payload shrouds, cryotanks, crew modules, etc). NASA is also working to enable both the use and sustainment of composites in commercial aircraft structures. One key to the sustainment of these large composite structures is the rapid, in-situ characterization of a wide range of potential defects that may occur during the vehicle's life. Additionally, in many applications it is necessary to monitor changes in these materials over their lifetime. Quantitative characterization through Nondestructive Evaluation (NDE) of defects such as reduced bond strength, microcracking, and delamination damage due to impact, are of particular interest. This paper will present an overview of NASA's applications of NDE technologies being developed for the characterization and sustainment of advanced aerospace composites. The approaches presented include investigation of conventional, guided wave, and phase sensitive ultrasonic methods and infrared thermography techniques for NDE. Finally, the use of simulation tools for optimizing and validating these techniques will also be discussed.

Cramer, K. Elliott↗

Bipedal Isotropic Lattice Locomoting Explorer: Robotic Platform for Locomotion and Manipulation of Discrete Lattice Structures and Lightweight Space Structures

A robotic platform for traversing and manipulating a modular 3D lattice structure is described. The robot is designed specifically for its tasks within a structured environment, and is simplified in terms of its numbers of degrees of freedom (DOF). This allows for simpler controls and a reduction of mass and cost. Designing the robot relative to the environment in which it operates results in a specific type of robot called a "relative robot". Depending on the task and environment, there can be a number of relative robots. This invention describes a bipedal robot which can locomote across a periodic lattice structure made of building block parts. The robot is able to handle, manipulate, and transport these blocks when there is more than one robot. Based on a general inchworm design, the robot has added functionality while retaining minimal complexity, and can perform numerous maneuvers for increased speed, reach, and placement.

Jenett, Benjamin↗

Structure and Parameter Uncertainty in Centennial Projections of Forest Community Structure and Carbon Cycling

Secondary forest regrowth shapes community succession and biogeochemistry for decades, including in the Upper Great Lakes region. Vegetation models encapsulate our understanding of forest function, and whether models can reproduce multi‐decadal succession patterns is an indication of our ability to predict forest responses to future change. We test the ability of a vegetation model to simulate C cycling and community composition during 100 years of forest regrowth following stand‐replacing disturbance, asking (a) Which processes and parameters are most important to accurately model Upper Midwest forest succession? (b) What is the relative importance of model structure versus parameter values to these predictions? We ran ensembles of the Ecosystem Demography model v2.2 with different representations of processes important to competition for light. We compared the magnitude of structural and parameter uncertainty and assessed which sub‐model–parameter combinations best reproduced observed C fluxes and community composition. On average, our simulations underestimated observed net primary productivity (NPP) and leaf area index (LAI) after 100 years and predicted complete dominance by a single plant functional type (PFT). Out of 4,000 simulations, only nine fell within the observed range of both NPP and LAI, but these predicted unrealistically complete dominance by either early hardwood or pine PFTs. A different set of seven simulations were ecologically plausible but under‐predicted observed NPP and LAI. Parameter uncertainty was large; NPP and LAI ranged from ~0% to >200% of their mean value, and any PFT could become dominant. The two parameters that contributed most to uncertainty in predicted NPP were plant–soil water conductance and growth respiration, both unobservable empirical coefficients. We conclude that (a) parameter uncertainty is more important than structural uncertainty, at least for ED‐2.2 in Upper Midwest forests and (b) simulating both productivity and plant community composition accurately without physically unrealistic parameters remains challenging for demographic vegetation models.

canopy radiative transfer↗

COMPRESSION MOLDED, BIO-FIBER REINFORCED, HIGH PERFORMANCE THERMOSET COMPOSITES FOR STRUCTURAL AND SEMI-STRUCTURAL APPLICATIONS

Major goals for the future of transportation materials include reduced weight of components, reduced cost of materials and increased use of renewable content. Reinforcement of transportation composites with plant fibers has the potential to decrease component weight relative to glass fiber reinforcement, reduce cost of materials relative to carbon fiber reinforcement, and significantly increase the fraction of composite components from a renewable source. Barriers to widespread application of natural fiber reinforced components in structural and semi-structural vehicle applications have included the natural propensity of these materials to uptake moisture and the corresponding loss of mechanical properties with exposure to moisture. Through novel advances in fiber treatment, processing and molding to address moisture absorption and resin interfacing, Pacific Northwest National Laboratory is reducing these barriers. Herein we demonstrate natural fiber reinforced composites that are 1) composed of more than 50wt% renewable content, 2) weigh 17% less than glass fiber composites with the same fiber volume, and 3) exhibit wet mechanical properties suitable for semi-structural application. Lower cost, lower energy in production, and reduced greenhouse gas production are anticipated advantages of the described PNNL technologies.

natural fibers, composites, automotive, bio-fiber,↗

Catalyst support structure, catalyst including the structure, reactor including a catalyst, and methods of forming same

Structures, catalysts, and reactors suitable for use for a variety of applications, including gas-to-liquid and coal-to-liquid processes and methods of forming the structures, catalysts, and reactors are disclosed. The catalyst material can be deposited onto an inner wall of a microtubular reactor and/or onto porous tungsten support structures using atomic layer deposition techniques.

36 MATERIALS SCIENCE↗

Rate-sensitive and self-releasing battery cells and battery-cell structures as structural and/or energy-absorbing vehicle components

A battery system includes a load bearing structure having battery cells, or structures formed by battery cells, and at least one mechanical switch, and an electrical connection coupled with the battery cells of the load bearing structure. A battery has a rate-sensitive component that is configured to deform into a first state to provide a first reaction force under a mechanical loading of a first magnitude. The rate-sensitive component is configured to deform into a second state to provide a second reaction force under a mechanical loading of a second magnitude.

25 ENERGY STORAGE↗

Neutrino physics from the cosmic microwave background and large scale structure

This is a report on the status and prospects of the quantification of neutrino properties through the cosmological neutrino background for the Cosmic Frontier of the Division of Particles and Fields Community Summer Study long-term planning exercise. Experiments planned and underway are prepared to study the cosmological neutrino background in detail via its influence on distance-redshift relations and the growth of structure. The program for the next decade described in this document, including upcoming spectroscopic galaxy surveys eBOSS and DESI and a new Stage-IV CMB polarization experiment CMB-S4, will achieve σ (σmν)(σmν) = 16 meV and σ (Neff)(Neff) = 0.020. Such a mass measurement will produce a high significance detection of non-zero σmνσmν, whose lower bound derived from atmospheric and solar neutrino oscillation data is about 58 meV. If neutrinos have a minimal normal mass hierarchy, this measurement will definitively rule out the inverted neutrino mass hierarchy, shedding light on one of the most puzzling aspects of the Standard Model of particle physics — the origin of mass. This precise a measurement of NeffNeff will allow for high sensitivity to any light and dark degrees of freedom produced in the big bang and a precision test of the standard cosmological model prediction that View the MathML sourceNeff=3.046.

Cosmic microwave background↗

Synthesis, crystal structure, spectrum properties, and electronic structure of a novel non-centrosymmetric borate, BiCd{sub 3}(AlO){sub 3}(BO{sub 3}){sub 4}

A novel non-centrosymmetric borate, BiCd{sub 3}(AlO){sub 3}(BO{sub 3}){sub 4}, has been prepared by solid state reaction methods below 750 {sup o}C. Single-crystal XRD analysis showed that it crystallizes in the hexagonal group P6{sub 3} with a=10.3919(15) A, c=5.7215(11) A, Z=2. In its structure, AlO{sub 6} octahedra share edges to form 1D {sup 1}{sub {infinity}}[AlO{sub 4}]{sup 5-} chains that are bridged by BO{sub 3} groups through sharing O atoms to form the 3D {sup 3}{sub {infinity}}[AlBO{sub 4}]{sup 2-} framework. The 3D framework affords two kinds of channels that are occupied by Bi{sup 3+}/Cd{sup 2+} atoms only or by Bi{sup 3+}/Cd{sup 2+} atoms together with BO{sub 3} groups. The IR spectrum further confirmed the presence of BO{sub 3} groups. Second-harmonic-generation measurements displayed a response of about 0.5xKDP (KH{sub 2}PO{sub 4}). UV-vis diffuse reflectance spectrum showed a band gap of about 3.19 eV. Solid-state fluorescence spectrum exhibited the maximum emission peak at around 390.6 nm. Band structure calculations indicated that it is an indirect semiconductor. -- Graphical abstract: BiCd{sub 3}(AlO){sub 3}(BO{sub 3}){sub 4} has a 3D network formed by stitching 1D chains of edge-sharing AlO{sub 6} octahedra via BO{sub 3} groups. There are channels occupied by Bi{sup 3+}/Cd{sup 2+} only or by Bi{sup 3+}/Cd{sup 2+} with BO{sub 3} groups. Display Omitted

36 MATERIALS SCIENCE↗

A novel Bi-based phosphomolybdate photocatalyst K{sub 2}Bi(PO{sub 4})(MoO{sub 4}): Crystal structure, electronic structure and photocatalytic activity

Graphical abstract: - Highlights: • A new type of phosphomolybdate K{sub 2}Bi(PO{sub 4})(MoO{sub 4}) photocatalyst was successfully synthesized. • The products synthesized at 600 °C were mainly composed of nano-cubes. • The indirect band gap of K{sub 2}Bi(PO{sub 4})(MoO{sub 4}) has been determined to be 2.93 eV. • K{sub 2}Bi(PO{sub 4})(MoO{sub 4}) synthesized at 600 °C exhibits the highest photocatalytic activity. • The electronic structure was calculated by density functional calculations. - Abstract: A novel phosphomolybdate photocatalyst K{sub 2}Bi(PO{sub 4})(MoO{sub 4}) has been successfully developed via a solid-state reaction. The products were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), high-resolution transmission electron microscopy (HRTEM), diffuse reflectance spectrum (DRS) and photoluminescence (PL) spectra. The photocatalytic activities of the samples prepared at different temperature were determined by the photooxidative decomposition of methylene blue (MB) in aqueous solution. The results revealed that K{sub 2}Bi(PO{sub 4})(MoO{sub 4}) can be used as an effective photocatalyst under UV–vis irradiation and the nanocubes obtained at 600 °C exhibits the highest photocatalytic activity. The photodegradation of MB by K{sub 2}Bi(PO{sub 4})(MoO{sub 4}) nanocrystals followed the first-order kinetics. Theoretical calculations on electronic structure confirmed the indirect optical transitions property in the absorption edge region of K{sub 2}Bi(PO{sub 4})(MoO{sub 4}), and the orbital constitutions of CB and VB were also analyzed.

36 MATERIALS SCIENCE↗

Crystal structure, electronic structure, and photoluminescent properties of SrMoO{sub 4}:Tb{sup 3+} phosphors

Highlights: • SrMoO{sub 4}:Tb{sup 3+} phosphor samples were synthesized at different temperatures. • The crystal and electronic structures, and luminescence properties were studied. • The excitation peak shifts to red with increasing the sintering temperature. • The luminescence mechanism of SrMoO{sub 4}:Tb{sup 3+} was suggested. - Abstract: The experimental and theoretical studies of the optical properties of SrMoO{sub 4}:Tb{sup 3+} phosphors were carried out. The structural, optical, and electronical properties of the phosphors were systematically studied. The phosphor samples were crystallized at different temperatures via a sol–gel method. Excitation spectra of SrMoO{sub 4}:Tb{sup 3+} powder samples exhibited gradual red shift and luminescent intensity changed with increasing the sintering temperature. Such spectral changes depend strongly on the crystallographic properties such as lattice parameters and crystallinity. The shift of the excitation spectra is mainly ascribed to the covalent bond interaction between Mo−O bonds. An energy band model was demonstrated to describe the luminescence mechanism in the material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Structure determination of glycogen synthase kinase-3 from Leishmania major and comparative inhibitor structure-activity relationships with Trypanosoma brucei GSK-3

Glycogen synthase kinase-3 (GSK-3) is a drug target under intense investigation in pharmaceutical companies and constitutes an attractive piggyback target for eukaryotic pathogens. Two different GSKs are found in trypanosomatids, one about 150 residues shorter than the other. GSK-3 short (GeneDB: Tb927.10.13780) has previously been validated genetically as a drug target in Trypanosoma brucei by RNAi induced growth retardation; and chemically by correlation between enzyme and in vitro growth inhibition. Here, we report investigation of the equivalent GSK-3 short enzymes of L. major (LmjF18.0270) and L. infantum (LinJ18_V3.0270, identical in amino acid sequences to LdonGSK-3 short) and a crystal structure of LmajGSK-3 short at 2 Å resolution. The inhibitor structure-activity relationships (SARs) of L. major and L. infantum are virtually identical, suggesting that inhibitors could be useful for both cutaneous and visceral leishmaniasis. Leishmania spp. GSK-3 short has different inhibitor SARs than TbruGSK-3 short, which can be explained mostly by two variant residues in the ATP-binding pocket. Indeed, mutating these residues in the ATP-binding site of LmajGSK-3 short to the TbruGSK-3 short equivalents results in a mutant LmajGSK-3 short enzyme with SAR more similar to that of TbruGSK-3 short. The differences between human GSK-3β (HsGSK-3β) and LmajGSK-3 short SAR suggest that compounds which selectively inhibit LmajGSK-3 short may be found.

59 BASIC BIOLOGICAL SCIENCES↗

Quaternary Chalcogenide Semiconductors with 2D Structures: Rb 2 ZnBi 2 Se 5 and Cs 6 Cd 2 Bi 8 Te 17

In this work, two new layered compounds Rb 2 ZnBi 2 Se 5 and Cs 6 Cd 2 Bi 8 Te 17 are described. Rb 2 ZnBi 2 Se 5 crystallizes in the orthorhombic space group Pnma, with lattice parameters of a = 15.6509(17) Å, b = 4.218(8) Å, and c = 18.653(3) Å. Cs 6 Cd 2 Bi 8 Te 17 crystallizes in the monoclinic C2/m space group, with a = 28.646(6) Å, b = 4.4634(9) Å, c = 21.164(4) Å, and β = 107.65(3)°. The two structures are different and composed of anionic layers which are formed by inter connecting of BiQ 6 octahedra (Q = Se or Te) and MQ 4 (M = Zn or Cd) tetrahedra. The space between the layers hosts alkali metal as counter cations. The rubidium atoms of Rb 2 ZnBi 2 Se 5 structure can be exchanged with other cations (Cd 2+ , Pb 2+ and Zn 2+ ) in aqueous solutions forming new phases. Rb 2 ZnBi 2 Se 5 is an n-type semiconductor and exhibits an indirect band gap energy of 1.0 eV. Rb 2 ZnBi 2 Se 5 is a congruently melting compound (mp ~644 °C). The thermal conductivity of this semiconductor is very low with 0.38 W· m -1 ·K -1 at 873 K. Density functional theory (DFT) calculations suggest that the low lattice thermal conductivity of Rb 2 ZnBi 2 Se 5 is attributed to heavy Bi atom induced slow phonon velocities and large Gruneisen parameters especially in the a and c directions. The thermoelectric properties of Rb 2 ZnBi 2 Se 5 were characterized with the highest ZT value of ~0.25 at 839 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning

A molecular-level understanding of lignin structures and bond dissociation energies could facilitate depolymerization technologies. Still, this information is currently limited due to the lack of databases and the simplification of surrogate models. Here, substitution effects on seven common linkages in lignin polymers are systematically investigated. An automated reaction network generator is employed to create a database of structures. A new group additivity (GA) model based on principal component analysis (PCA) descriptors is introduced and trained on gas-phase density functional theory data of 4100 species at the M06-2X/6-311++G(d,p) level. Hydrogen bonds, local steric, and nonaromatic ring contributions are also incorporated. Lastly, we improve the accuracy of the group additivity model to reach the G4 theory by computing a data set of 770 species at this level and using a data fusion approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Electronic structure and spectroscopy of nucleic acid bases: Ionization energies, ionization-induced structural changes, and photoelectron spectra

We report high-level ab initio calculations and single-photon ionization mass spectrometry study of ionization of adenine (A), thymine (T), cytosine (C) and guanine (G). For thymine and adenine, only the lowest-energy tautomers were considered, whereas for cytosine and guanine we characterized five lowest-energy tautomeric forms. The first adiabatic and several vertical ionization energies were computed using equation-of-motion coupled-cluster method for ionization potentials with single and double substitutions. Equilibrium structures of the cationic ground states were characterized by DFT with the {omega}B97X-D functional. The ionization-induced geometry changes of the bases are consistent with the shapes of the corresponding molecular orbitals. For the lowest-energy tautomers, the magnitude of the structural relaxation decreases in the following series G > C > A > T, the respective relaxation energies being 0.41, 0.32, 0.25 and 0.20 eV. The computed adiabatic ionization energies (8.13, 8.89, 8.51-8.67 and 7.75-7.87 eV for A,T,C and G, respectively) agree well with the onsets of the photoionization efficiency (PIE) curves (8.20 {+-} 0.05, 8.95 {+-} 0.05, 8.60 {+-} 0.05 and 7.75 {+-} 0.05 eV). Vibrational progressions for the S{sub 0}-D{sub 0} vibronic bands computed within double-harmonic approximation with Duschinsky rotations are compared with previously reported experimental photoelectron spectra.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗