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At least 577 records · Page 32

Materials Data on K2PdC2 by Materials Project

K2PdC2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded in a trigonal planar geometry to three equivalent C2- atoms. All K–C bond lengths are 3.04 Å. Pd2+ is bonded in a linear geometry to two equivalent C2- atoms. Both Pd–C bond lengths are 2.01 Å. C2- is bonded to three equivalent K1+, one Pd2+, and one C2- atom to form distorted corner-sharing CK3PdC trigonal bipyramids. The C–C bond length is 1.27 Å.

36 MATERIALS SCIENCE↗

Materials Data on Li2Ca(MnN)2 by Materials Project

Li2Ca(MnN)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to three equivalent N atoms. There are one shorter (2.07 Å) and two longer (2.10 Å) Li–N bond lengths. Ca is bonded in a square co-planar geometry to four equivalent N atoms. All Ca–N bond lengths are 2.60 Å. Mn is bonded in a linear geometry to two equivalent N atoms. Both Mn–N bond lengths are 1.87 Å. N is bonded to three equivalent Li, two equivalent Ca, and two equivalent Mn atoms to form a mixture of distorted edge and corner-sharing NLi3Ca2Mn2 pentagonal bipyramids.

36 MATERIALS SCIENCE↗

Exploring the Tl 2H 2 potential energy surface: A comparative analysis with group 13 systems and experiment

Abstract Thallium chemistry is experiencing unprecedented importance. Therefore, it is valuable to characterize some of the simplest thallium compounds. Stationary points along the singlet and triplet TlH potential energy surface have been characterized. Stationary point geometries were optimized with the CCSD(T)/aug‐cc‐pwCVQZ‐PP method. Harmonic vibrational frequencies were computed at the same level of theory while anharmonic vibrational frequencies were computed at the CCSD(T)/aug‐cc‐pwCVTZ‐PP level of theory. Final energetics were obtained with the CCSDT(Q) method. Basis sets up to augmented quintuple‐zeta cardinality (aug‐cc‐pwCV5Z‐PP) were employed to obtain energetics in order to extrapolate to the complete basis set limits using the focal point approach. Zero‐point vibrational energy corrections were appended to the extrapolated energies in order to determine relative energies at 0 K. It was found that the planar dibridged isomer lies lowest in energy while the linear structure lies highest in energy. The results were compared to other group 13 MH (M = B, Al, Ga, In, and Tl) theoretical studies and some interesting variations are found. With respect to experiment, incompatibilities exist.

Chemistry↗

Numerical simulation of asteroid geometry variance on airburst threat

For an atmospheric airburst the primary source of concern when assessing uncertainty is the size and velocity. Determining these properties provides the basis for threat assessment, as the total energy of the asteroid may then be estimated, and the threat investigated thoroughly. Even with clarity as to how much energy an asteroid may deposit, a great deal of uncertainty still exists for the actual energy deposition process. One such source of uncertainty is the geometry of the incoming asteroid. The geometry of an asteroid will alter the stress distribution during entry, which adds uncertainty to when fracture will occur. Here, in this study, we use Smoothed Particle Hydrodynamics to model the atmospheric airburst of Tunguska-scale asteroids with varying geometric profiles, including a sphere, ellipsoid, binary and superellipsoid. Each asteroid is modeled as a homogenous structure with strength. We assess uncertainty through a series of planar 2D simulation cases for each geometry, comparing the source of stochasticity across geometries. A single 3D airburst simulation for each geometry is also analyzed. Additionally, the 3D cases are compared to the highly uncertain Tunguska event, predicting variance in burst height across geometries, but all bounded by theoretical burst heights proposed for Tunguska.

Airburst↗

The influence of temperature on the strain-hardening behavior of Fe-22/25/28Mn-3Al-3Si TRIP/TWIP steels

In this work, the influence of temperature and stacking fault energy (SFE) on the strain-hardening behavior and critical resolved shear stress for twinning was investigated for three Fe–22/25/28Mn–3Al–3Si wt.% transformation- and twinning-induced plasticity (TRIP/TWIP) steels. The SFEs were calculated by two different methods, density functional theory and statistical thermodynamic modeling. The dislocation structure, observed at low levels of plastic deformation, transitions from “planar” to “wavy” dislocation glide with an increase in temperature, Mn content, and/or SFE. The change in dislocation glide mechanisms from planar to wavy reduces the strain hardening rate, in part due to fewer planar obstacles and greater cross slip activity. Additionally, the alloys exhibit a large decrease in strength and ductility with increasing temperature from 25 to 200 °C, attributed to a substantial reduction in the thermally activated component of the flow stress, predominate suppression of TRIP and TWIP, and a significant increase in the critical resolved shear stress for mechanical twinning. Interestingly, the increase in SFE with temperature had a rather minor influence on the critical resolved shear stress for mechanical twinning, and other temperature dependent factors which likely play a more dominant role are discussed.

36 MATERIALS SCIENCE↗

A DNA packaging motor inchworms along one strand allowing it to adapt to alternative double-helical structures

Abstract Ring ATPases that translocate disordered polymers possess lock-washer architectures that they impose on their substrates during transport via a hand-over-hand mechanism. Here, we investigate the operation of ring motors that transport ordered, helical substrates, such as the bacteriophage ϕ29 dsDNA packaging motor. This pentameric motor alternates between an ATP loading dwell and a hydrolysis burst wherein it packages one turn of DNA in four steps. When challenged with DNA-RNA hybrids and dsRNA, the motor matches its burst to the shorter helical pitches, keeping three power strokes invariant while shortening the fourth. Intermittently, the motor loses grip on the RNA-containing substrates, indicating that it makes optimal load-bearing contacts with dsDNA. To rationalize these observations, we propose a helical inchworm translocation mechanism in which, during each cycle, the motor increasingly adopts a lock-washer structure during the ATP loading dwell and successively regains its planar form with each power stroke during the burst.

59 BASIC BIOLOGICAL SCIENCES↗

Soft, malleable double diamond twin

A twin boundary (TB) is a common low energy planar defect in crystals including those with the atomic diamond structure (C, Si, Ge, etc.). We study twins in a self-assembled soft matter block copolymer (BCP) supramolecular crystal having the double diamond (DD) structure, consisting of two translationally shifted, interpenetrating diamond networks of the minority polydimethyl siloxane block embedded in a polystyrene block matrix. The coherent, low energy, mirror-symmetric double tubular network twin has one minority block network with its nodes offset from the (222) TB plane, while nodes of the second network lie in the plane of the boundary. The offset network, although at a scale about a factor of 10 3 larger, has precisely the same geometry and symmetry as a (111) twin in atomic single diamond where the tetrahedral units spanning the TB retain nearly the same strut (bond) lengths and strut (bond) angles as in the normal unit cell. In DD, the second network undergoes a dramatic restructuring—the tetrahedral nodes transform into two new types of mirror-symmetric nodes (pentahedral and trihedral) which alternate and link to form a hexagonal mesh in the plane of the TB. The collective reorganization of the supramolecular packing highlights the hierarchical structure of ordered BCP phases and emphasizes the remarkable malleability of soft matter.

36 MATERIALS SCIENCE↗

Annihilation-limited long-range exciton transport in high-mobility conjugated copolymer films

A combination of ultrafast, long-range, and low-loss excitation energy transfer from the photoreceptor location to a functionally active site is essential for cost-effective polymeric semiconductors. Delocalized electronic wavefunctions along π-conjugated polymer (CP) backbone can enable efficient intrachain transport, while interchain transport is generally thought slow and lossy due to weak chain–chain interactions. In contrast to the conventional strategy of mitigating structural disorder, amorphous layers of rigid CPs, exemplified by highly planar poly(indacenodithiophene-co-benzothiadiazole) (IDT-BT) donor-accepter copolymer, exhibit trap-free transistor performance and charge-carrier mobilities similar to amorphous silicon. Here, we report long-range exciton transport in HJ -aggregated IDTBT thin-film, in which the competing exciton transport and exciton–exciton annihilation (EEA) dynamics are spectroscopically separated using a phase-cycling-based scheme and shown to depart from the classical diffusion-limited and strong-coupling regime. In the thin film, we find an annihilation-limited mechanism with ≪100% per-encounter annihilation probability, facilitating the minimization of EEA-induced excitation losses. In contrast, excitons on isolated IDTBT chains diffuse over 350 nm with 0.56 cm 2 s −1 diffusivity, before eventually annihilating with unit probability on first contact. We complement the pump–probe studies with temperature-dependent photocurrent and EEA measurements from 295 K to 77 K and find a remarkable correspondence of annihilation rate and photocurrent activation energies in the 140 K to 295 K temperature range.

Shi, Yuping (ORCID:0000000318289415)↗

Tunneling Spectroscopy at Megabar Pressures: Determination of the Superconducting Gap in Sulfur

The recent discovery of high-temperature, high-pressure superconductors, such as hydrides and nickelates, has opened exciting avenues in studying high-temperature superconductivity. The primary superconducting properties of these materials are well characterized by measuring various electrical and magnetic properties, despite the challenges posed by the high-pressure environment. Experimental microscopic insight into the pairing mechanism of these superconductors is even more challenging, due to the lack of direct probes of the superconducting gap structures at high pressure conditions. Here, we have developed a planar tunnel junction technique for diamond anvil cells and present ground-breaking tunneling spectroscopy measurements at megabar pressures. We determined the superconducting gap of elemental sulfur at 160 GPa, a key constituent of the high-temperature superconductor H 3 S . High quality tunneling spectra indicate that β -Po phase sulfur is a type II superconductor with a single s -wave gap with a gap value 2 Δ ( 0 ) = 5.6 meV . This technique is compatible with superconducting compounds synthesized in diamond anvil cells and provides insight into the pairing mechanism in novel superconductors under high-pressure conditions. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗

The structures of mcgovernite and carlfrancisite reconsidered: static disorder or ordered defects and twinning?

Here, the minerals mcgovernite and carlfrancisite possess an extraordinary rhombohedral unit cell [mcgovernite: a = b = 8.206 Å and c = 204.118 Å, with the complex formula unit M 2+ 19 Zn 3 (OH) 21 (AsO 3 )(AsO 4 ) 3 (SiO 4 ) 3 (M = Mn, Mg, Zn); carlfrancisite similar]. Hawthorne [(2018), Mineral. Mag. 82, 1101–1118] reported a single-crystal study using a centrosymmetric model ($R\bar{3}c$) containing disorder on three cationic sites and an AsIII lone-pair site for both mcgovernite and carlfrancisite. A solution of the structure of mcgovernite from high-resolution synchrotron powder diffraction data suggests a reinterpretation of the crystal structures of mcgovernite and carlfrancisite as noncentrosymmetric R3c with ordered planar defects which allows for merohedral twinning.

carlfrancisite↗

TEC (ThermoElastoCreep) [SWR-25-167]

This repository provides a Python script to simulate the thermomechanical behavior of Concentrating Solar Power (CSP) receivers under periodic thermal loading. The simulation couples elastic and creep strains to predict stress relaxation, fatigue, and rupture life of the receiver structure. The work was done under the project Light Trapping Planar Cavity Receiver (LTPCR) funded by U.S. Department of Energy. All other relevant work and publications from LTPCR project can be found at https://github.com/NatLabRockies/LTPCR-Public

He, Xin [National Laboratory of the Rockies (NLR),↗

Improved fabrication of scalable hybrid silicon nitride–thin-film lithium niobate electro-optic modulators

Strategies for improved fabrication of integrated thin-film lithium niobate electro-optic (EO) Mach–Zehnder modulators (MZMs) are reported using scalable processes and designs. The MZM devices utilize direct bonding of unetched and unpatterned thin-film lithium niobate to patterned and planarized silicon photonic microchips. The latter contains silicon nitride waveguide structures of various widths that are used to form hybrid modes that are suitable for high-bandwidth low-voltage EO modulators based on Pockels effect. We report that the incorporation of appropriately designed outgassing channels and certain modifications to key processing steps helped achieve a greater than 99% reduction in void density during bonding. Void reduction is critically important for these traveling-wave hybrid MZM devices in which the optical mode is controllably distributed between multiple thin layers and propagates over millimeter-scale lengths.

Mere, Viphretuo↗

Inferring assembly-curving trends of bacterial micro-compartment shell hexamers from crystal structure arrangements

Bacterial microcompartments (BMC) are complex macromolecular assemblies that participate in varied chemical processes in about one fourth of bacterial species. BMC-encapsulated enzymatic activities are segregated from other cell contents by means of semipermeable shells, justifying why BMC are viewed as prototype nano-reactors for biotechnological applications. Herein, we undertook a comparative study of bending propensities of BMC hexamers (BMC-H), the most abundant shell constituents. Published data show that some BMC-H, like β -carboxysomal CcmK, tend to assemble flat whereas other BMC-H often build curved objects. Inspection of available crystal structures presenting BMC-H in tiled arrangements permitted us to identify two major assembly modes with a striking connection with experimental trends. All-atom molecular dynamics (MD) supported that BMC-H bending is triggered robustly only from the arrangement adopted in crystals by BMC-H that experimentally form curved objects, leading to very similar arrangements to those found in structures of recomposed BMC shells. Simulations on triplets of planar-behaving hexamers, which were previously reconfigured to comply with such organization, confirmed that bending propensity is mostly defined by the precise lateral positioning of hexamers, rather than by BMC-H identity. Finally, an interfacial lysine was pinpointed as the most decisive residue in controlling PduA spontaneous curvature. Globally, results presented herein should contribute to improve our understanding of the variable mechanisms of biogenesis characterized for BMC, and of possible strategies to regulate BMC size and shape.

59 BASIC BIOLOGICAL SCIENCES↗

Materials Data on UCo3B2 by Materials Project

UCo3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. U3+ is bonded in a distorted hexagonal planar geometry to six equivalent B3- atoms. All U–B bond lengths are 2.87 Å. Co1+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Co–B bond lengths are 2.08 Å. B3- is bonded in a 6-coordinate geometry to three equivalent U3+ and six equivalent Co1+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on MnPt by Materials Project

PtMn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn2+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt2- atoms. All Mn–Pt bond lengths are 2.66 Å. Pt2- is bonded to six equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing PtMn6 cuboctahedra.

36 MATERIALS SCIENCE↗

A geometric modeler based on a dual-geometry representation polyhedra and rational b-splines

For speed and data base reasons, solid geometric modeling of large complex practical systems is usually approximated by a polyhedra representation. Precise parametric surface and implicit algebraic modelers are available but it is not yet practical to model the same level of system complexity with these precise modelers. In response to this contrast the GEOMOD geometric modeling system was built so that a polyhedra abstraction of the geometry would be available for interactive modeling without losing the precise definition of the geometry. Part of the reason that polyhedra modelers are effective is that all bounded surfaces can be represented in a single canonical format (i.e., sets of planar polygons). This permits a very simple and compact data structure. Nonuniform rational B-splines are currently the best representation to describe a very large class of geometry precisely with one canonical format. The specific capabilities of the modeler are described.

Klosterman, A. L.↗

Shape control of high degree-of-freedom variable geometry trusses

Common static trusses are constrained to permit no relative motion between truss elements. A Variable Geometry Truss (VGT), however, is a truss which contains some number of variable length links. The extensible links allow the truss to change shape in a precise, controllable manner. These changes can also be used to control the vibrational response of a truss structure or to perform robotic tasks. Many geometric configurations, both planar and spatial, are possible candidates for VGT manipulators. Here, only two geometries are discussed; the three degree-of-freedom (DOF) spatial octahedral/octahedral truss and the three DOF planar tetrahedral truss. These truss geometries are used as the fundamental element in a repeating chain of trusses. This results in a highly dexterous manipulator with perhaps 30 to 60 degrees of freedom that retains the favorable stiffness properties of a conventional truss. From a fixed base, this type of manipulator could perform shape or vibration control while extending and snaking through complex passageways or moving around obstacles to perform robotic tasks. The approach taken here is to first concentrate on fully understanding the forward and inverse kinematics of the fundamental elements and then utilizing the insight thus gained to solve the more complex problem of the kinematic chains.

Salerno, R. J.↗

Structural analysis and sizing of stiffened, metal matrix composite panels for hypersonic vehicles

The present method for strength and stability analyses of stiffened, fiber-reinforced composite panels to be used in hypersonic vehicle structures is of great generality, and can be linked with planar finite-element analysis (FEA). Nonlinear temperature and load-dependent material data for each laminate are used to 'build-up' the stiffened panel's membrane, bending, and membrane-bending coupling stiffness terms, as well as thermal coefficients. The resulting, FEA-solved thermomechanical forces and moments are used to calculate strain at any location in the panel; this allows an effective ply-by-ply orthotropic strength analysis to be conducted, together with orthotropic instability checks for each laminated segment of the cross-section.

Collier, Craig S.↗