Sparse Unorganized Point Cloud Based Relative Pose Estimation for Uncooperative Space Target

PubMed Central

Chou, Wusheng; Wu, Yun; Yang, Guang; Xu, Song

2018-01-01

This paper proposes an autonomous algorithm to determine the relative pose between the chaser spacecraft and the uncooperative space target, which is essential in advanced space applications, e.g., on-orbit serving missions. The proposed method, named Congruent Tetrahedron Align (CTA) algorithm, uses the very sparse unorganized 3D point cloud acquired by a LIDAR sensor, and does not require any prior pose information. The core of the method is to determine the relative pose by looking for the congruent tetrahedron in scanning point cloud and model point cloud on the basis of its known model. The two-level index hash table is built for speeding up the search speed. In addition, the Iterative Closest Point (ICP) algorithm is used for pose tracking after CTA. In order to evaluate the method in arbitrary initial attitude, a simulated system is presented. Specifically, the performance of the proposed method to provide the initial pose needed for the tracking algorithm is demonstrated, as well as their robustness against noise. Finally, a field experiment is conducted and the results demonstrated the effectiveness of the proposed method. PMID:29597323

Molecular dynamics study about the effect of substrate temperature on a-Si:H structure

NASA Astrophysics Data System (ADS)

Luo, Yaorong; Gong, Hongyong; Zhou, Naigen; Huang, Haibin; Zhou, Lang

2018-01-01

Molecular dynamics simulation of the microstructure of hydrogenated amorphous silicon (a-Si:H) thin film with different substrate temperatures has been performed based on the Tersoff potential. The results showed that: the silicon thin film maintained amorphous structure in the substrate temperature range from 200 to 1000 K; high substrate temperature could smooth the surface. The first neighbour Voronoi polyhedron was dominated by the tetrahedron. When the substrate temperature increased, the content of tetrahedrons increased due to the transition from pentahedrons and hexahedrons to tetrahedrons. The change of the second neighbour Voronoi polyhedron could be classified into two cases: one case with low medium coordination number decreased as temperature increased, while the other one with high medium coordination number showed an opposite change tendency. It indicated that the local paracrystalline structure arrangement of the second neighbour atoms had been enhanced as substrate temperature rose.

Tetrahedron Formation Control

NASA Technical Reports Server (NTRS)

Petruzzo, Charles; Guzman, Jose

2004-01-01

This paper considers the preliminary development of a general optimization procedure for tetrahedron formation control. The maneuvers are assumed to be impulsive and a multi-stage optimization method is employed. The stages include (1) targeting to a fixed tetrahedron location and orientation, and (2) rotating and translating the tetrahedron. The number of impulsive maneuvers can also be varied. As the impulse locations and times change, new arcs are computed using a differential corrections scheme that varies the impulse magnitudes and directions. The result is a continuous trajectory with velocity discontinuities. The velocity discontinuities are then used to formulate the cost function. Direct optimization techniques are employed. The procedure is applied to the NASA Goddard Magnetospheric Multi-Scale (MMS) mission to compute preliminary formation control fuel requirements.

Average geodesic distance of skeleton networks of Sierpinski tetrahedron

NASA Astrophysics Data System (ADS)

Yang, Jinjin; Wang, Songjing; Xi, Lifeng; Ye, Yongchao

2018-04-01

The average distance is concerned in the research of complex networks and is related to Wiener sum which is a topological invariant in chemical graph theory. In this paper, we study the skeleton networks of the Sierpinski tetrahedron, an important self-similar fractal, and obtain their asymptotic formula for average distances. To provide the formula, we develop some technique named finite patterns of integral of geodesic distance on self-similar measure for the Sierpinski tetrahedron.

Models for the Representation of Four-Component Systems.

ERIC Educational Resources Information Center

Kartzmark, Elinor M.

1980-01-01

Describes construction of two inexpensive three-dimensional models (tetrahedrons) using glass tubing and colored plastic sheeting. Diagrams show how these models are used in explaining how a point is plotted in a four-component system and how the composition of a point is deduced from its position in the model. (CS)

Geometric structure of thin SiO xN y films on Si(100)

NASA Astrophysics Data System (ADS)

Behrens, K.-M.; Klinkenberg, E.-D.; Finster, J.; Meiwes-Broer, K.-H.

1998-05-01

Thin films of amorphous stoichometric SiO xN y are deposited on radiation-heated Si(100) by rapid thermal low-pressure chemical vapour deposition. We studied the whole range of possible compositions. In order to determine the geometric structure, we used EXAFS and photoelectron spectroscopy. Tetrahedrons constitute the short-range units with a central Si atom connected to N and O. The distribution of the possible tetrahedrons can be described by a mixture of the Random Bonding Model and the Random Mixture Model. For low oxygen contents x/( x+ y)≤0.3, the geometric structure of the film is almost the structure of a-Si 3N 4, with the oxygen preferably on top of Si-N 3 triangles. Higher oxygen contents induce changes in the bond lengths, bond angles and coordination numbers.

Scaffolded DNA origami of a DNA tetrahedron molecular container.

PubMed

Ke, Yonggang; Sharma, Jaswinder; Liu, Minghui; Jahn, Kasper; Liu, Yan; Yan, Hao

2009-06-01

We describe a strategy of scaffolded DNA origami to design and construct 3D molecular cages of tetrahedron geometry with inside volume closed by triangular faces. Each edge of the triangular face is approximately 54 nm in dimension. The estimated total external volume and the internal cavity of the triangular pyramid are about 1.8 x 10(-23) and 1.5 x 10(-23) m(3), respectively. Correct formation of the tetrahedron DNA cage was verified by gel electrophoresis, atomic force microscopy, transmission electron microscopy, and dynamic light scattering techniques.

Agent Based Intelligence in a Tetrahedral Rover

NASA Technical Reports Server (NTRS)

Phelps, Peter; Truszkowski, Walt

2007-01-01

A tetrahedron is a 4-node 6-strut pyramid structure which is being used by the NASA - Goddard Space Flight Center as the basic building block for a new approach to robotic motion. The struts are extendable; it is by the sequence of activities: strut-extension, changing the center of gravity and falling that the tetrahedron "moves". Currently, strut-extension is handled by human remote control. There is an effort underway to make the movement of the tetrahedron autonomous, driven by an attempt to achieve a goal. The approach being taken is to associate an intelligent agent with each node. Thus, the autonomous tetrahedron is realized as a constrained multi-agent system, where the constraints arise from the fact that between any two agents there is an extendible strut. The hypothesis of this work is that, by proper composition of such automated tetrahedra, robotic structures of various levels of complexity can be developed which will support more complex dynamic motions. This is the basis of the new approach to robotic motion which is under investigation. A Java-based simulator for the single tetrahedron, realized as a constrained multi-agent system, has been developed and evaluated. This paper reports on this project and presents a discussion of the structure and dynamics of the simulator.

Blocking Mechanism Study of Self-Compacting Concrete Based on Discrete Element Method

NASA Astrophysics Data System (ADS)

Zhang, Xuan; Li, Zhida; Zhang, Zhihua

2017-11-01

In order to study the influence factors of blocking mechanism of Self-Compaction Concrete (SCC), Roussel’s granular blocking model was verified and extended by establishing the discrete element model of SCC. The influence of different parameters on the filling capacity and blocking mechanism of SCC were also investigated. The results showed that: it was feasible to simulate the blocking mechanism of SCC by using Discrete Element Method (DEM). The passing ability of pebble aggregate was superior to the gravel aggregate and the passing ability of hexahedron particles was bigger than tetrahedron particles, while the tetrahedron particle simulation results were closer to the actual situation. The flow of SCC as another significant factor affected the passing ability that with the flow increased, the passing ability increased. The correction coefficient λ of the steel arrangement (channel section shape) and flow rate γ in the block model were introduced that the value of λ was 0.90-0.95 and the maximum casting rate was 7.8 L/min.

Signal transduction in a covalent post-assembly modification cascade

NASA Astrophysics Data System (ADS)

Pilgrim, Ben S.; Roberts, Derrick A.; Lohr, Thorsten G.; Ronson, Tanya K.; Nitschke, Jonathan R.

2017-12-01

Natural reaction cascades control the movement of biomolecules between cellular compartments. Inspired by these systems, we report a synthetic reaction cascade employing post-assembly modification reactions to direct the partitioning of supramolecular complexes between phases. The system is composed of a self-assembled tetrazine-edged FeII8L12 cube and a maleimide-functionalized FeII4L6 tetrahedron. Norbornadiene (NBD) functions as the stimulus that triggers the cascade, beginning with the inverse-electron-demand Diels-Alder reaction of NBD with the tetrazine moieties of the cube. This reaction generates cyclopentadiene as a transient by-product, acting as a relay signal that subsequently undergoes a Diels-Alder reaction with the maleimide-functionalized tetrahedron. Cyclooctyne can selectively inhibit the cascade by outcompeting NBD as the initial trigger. Initiating the cascade with 2-octadecyl NBD leads to selective alkylation of the tetrahedron upon cascade completion. The increased lipophilicity of the C18-tagged tetrahedron drives this complex into a non-polar phase, allowing its isolation from the initially inseparable mixture of complexes.

Fabrication of circular assemblies with DNA tetrahedrons: from static structures to a dynamic rotary motor

PubMed Central

Wang, Liying; Meng, Zhenyu; Martina, Felicia; Shao, Huilin

2017-01-01

Abstract DNA tetrahedron as the simplest 3D DNA nanostructure has been applied widely in biomedicine and biosensing. Herein, we design and fabricate a series of circular assemblies of DNA tetrahedron with high purity and decent yields. These circular nanostructures are confirmed by endonuclease digestion, gel electrophoresis and atomic force microscopy. Inspired by rotary protein motor, we demonstrate these circular architectures can serve as a stator for a rotary DNA motor to achieve the circular rotation. The DNA motor can rotate on the stators for several cycles, and the locomotion of the motor is monitored by the real-time fluorescent measurements. PMID:29126166

75 FR 43162 - Tetrahedron, Inc., with Subcontractors: Syracuse Research Corporation; Tox Path, Inc; and...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-07-23

... Subcontractors: Syracuse Research Corporation; Tox Path, Inc; and Pathology Associates; Transfer of Data AGENCY... information that may have been claimed as confidential business information (CBI) by the submitter, will be transferred to Tetrahedron, Inc., and its subcontractors: Syracuse Research Corporation, Tox Path, Inc., and...

How Do Particle Shape and Internal Composition Affect Optical Properties of Atmospheric Dust: Studies of Individual Particles Based on Focused Ion-Beam Tomography

NASA Astrophysics Data System (ADS)

Conny, J. M.; Ortiz-Montalvo, D. L.

2017-12-01

In the remote sensing of atmospheric aerosols, coarse-mode dust particles are often modeled optically as a collection of spheroids. However, atmospheric particles rarely resemble simplified shapes such as spheroids. Moreover, individual particles often have a heterogenous composition and may not be sufficiently modeled as a single material. In this work, we determine the optical properties of dust particles based on 3-dimensional models of individual particles from focused ion-beam (FIB) tomography. We compare the optical properties of the actual particles with the particles as simplified shapes including one or more spheres, an ellipsoid, cube, rectangular prism, or tetrahedron. FIB tomography is performed with a scanning electron microscope equipped with an ion-beam column. The ion beam slices through the particle incrementally as the electron beam images each slice. Element maps of the particle may be acquired with energy-dispersive x-ray spectroscopy. The images and maps are used to create the 3-D spatial model, from which the discrete dipole approximation method is used to calculate extinction, single scattering albedo, asymmetry parameter, and the phase function. Models of urban dust show that shape is generally more important than accounting for composition heterogeneity. However, if a particle has material phases with widely-varying refractive indexes, a geometric model may be insufficient if it does not incorporate heterogeneity. Models of Asian dust show that geometric models generally exhibit lower extinction efficiencies than the actual particles suggesting that simplified models do not adequately account for particle surface roughness. Nevertheless, in most cases the extinction from the tetrahedron model comes closest to that of the actual particles suggesting that accounting for particle angularity is important. The phase function from the tetrahedron model is comparable to the ellipsoid model and generally close to the actual particle, particularly in the backscatter direction (90° to 180°). Current work focuses on optical models of particles with a strongly-absorbing soot phase attached to a scattering mineral phase.

76 FR 6468 - Versar, Tetrahedron, Inc. and Info Impact; Transfer of Data

Federal Register 2010, 2011, 2012, 2013, 2014

2011-02-04

... Info Impact; Transfer of Data AGENCY: Environmental Protection Agency (EPA). ACTION: Notice. SUMMARY... Food, Drug, and Cosmetic Act (FFDCA), including information that may have been claimed as Confidential..., Tetrahedron, Inc. and Info Impact, in accordance with 40 CFR 2.307(h)(3) and 2.308(i)(2). Versar and its...

Highly selective and sensitive detection of miRNA based on toehold-mediated strand displacement reaction and DNA tetrahedron substrate.

PubMed

Li, Wei; Jiang, Wei; Ding, Yongshun; Wang, Lei

2015-09-15

MicroRNAs (miRNAs) play important roles in a variety of biological processes and have been regarded as tumor biomarkers in cancer diagnosis and prognosis. In this work, a single-molecule counting method for miRNA analysis was proposed based on toehold-mediated strand displacement reaction (SDR) and DNA tetrahedron substrate. Firstly, a specially designed DNA tetrahedron was assembled with a hairpin at one of the vertex, which has an overhanging toehold domain. Then, the DNA tetrahedron was immobilized on the epoxy-functional glass slide by epoxy-amine reaction, forming a DNA tetrahedron substrate. Next, the target miRNA perhybridized with the toehold domain and initiated a strand displacement reaction along with the unfolding of the hairpin, realizing the selective recognization of miRNA. Finally, a biotin labeled detection DNA was hybridized with the new emerging single strand and the streptavidin coated QDs were used as fluorescent probes. Fluorescent images were acquired via epi-fluorescence microscopy, the numbers of fluorescence dots were counted one by one for quantification. The detection limit is 5 fM, which displayed an excellent sensitivity. Moreover, the proposed method which can accurately be identified the target miRNA among its family members, demonstrated an admirable selectivity. Furthermore, miRNA analysis in total RNA samples from human lung tissues was performed, suggesting the feasibility of this method for quantitative detection of miRNA in biomedical research and early clinical diagnostics. Copyright © 2015 Elsevier B.V. All rights reserved.

Computation Techniques for the Volume of a Tetrahedron

ERIC Educational Resources Information Center

Srinivasan, V. K.

2010-01-01

The purpose of this article is to discuss specific techniques for the computation of the volume of a tetrahedron. A few of them are taught in the undergraduate multivariable calculus courses. Few of them are found in text books on coordinate geometry and synthetic solid geometry. This article gathers many of these techniques so as to constitute a…

Fabrication of circular assemblies with DNA tetrahedrons: from static structures to a dynamic rotary motor.

PubMed

Wang, Liying; Meng, Zhenyu; Martina, Felicia; Shao, Huilin; Shao, Fangwei

2017-12-01

DNA tetrahedron as the simplest 3D DNA nanostructure has been applied widely in biomedicine and biosensing. Herein, we design and fabricate a series of circular assemblies of DNA tetrahedron with high purity and decent yields. These circular nanostructures are confirmed by endonuclease digestion, gel electrophoresis and atomic force microscopy. Inspired by rotary protein motor, we demonstrate these circular architectures can serve as a stator for a rotary DNA motor to achieve the circular rotation. The DNA motor can rotate on the stators for several cycles, and the locomotion of the motor is monitored by the real-time fluorescent measurements. © The Author(s) 2017. Published by Oxford University Press on behalf of Nucleic Acids Research.

Polyhedral meshing in numerical analysis of conjugate heat transfer

NASA Astrophysics Data System (ADS)

Sosnowski, Marcin; Krzywanski, Jaroslaw; Grabowska, Karolina; Gnatowska, Renata

2018-06-01

Computational methods have been widely applied in conjugate heat transfer analysis. The very first and crucial step in such research is the meshing process which consists in dividing the analysed geometry into numerous small control volumes (cells). In Computational Fluid Dynamics (CFD) applications it is desirable to use the hexahedral cells as the resulting mesh is characterized by low numerical diffusion. Unfortunately generating such mesh can be a very time-consuming task and in case of complicated geometry - it may not be possible to generate cells of good quality. Therefore tetrahedral cells have been implemented into commercial pre-processors. Their advantage is the ease of its generation even in case of very complex geometry. On the other hand tetrahedrons cannot be stretched excessively without decreasing the mesh quality factor, so significantly larger number of cells has to be used in comparison to hexahedral mesh in order to achieve a reasonable accuracy. Moreover the numerical diffusion of tetrahedral elements is significantly higher. Therefore the polyhedral cells are proposed within the paper in order to combine the advantages of hexahedrons (low numerical diffusion resulting in accurate solution) and tetrahedrons (rapid semi-automatic generation) as well as to overcome the disadvantages of both the above mentioned mesh types. The major benefit of polyhedral mesh is that each individual cell has many neighbours, so gradients can be well approximated. Polyhedrons are also less sensitive to stretching than tetrahedrons which results in better mesh quality leading to improved numerical stability of the model. In addition, numerical diffusion is reduced due to mass exchange over numerous faces. This leads to a more accurate solution achieved with a lower cell count. Therefore detailed comparison of numerical modelling results concerning conjugate heat transfer using tetrahedral and polyhedral meshes is presented in the paper.

Structures of Aln (n= 27, 28, 29, and 30) clusters with double-tetrahedron structures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, W.; Lu, W. C.; Sun, J.

2008-01-31

Global search for lowest-energy structures of neutral aluminum clusters Al{sub n} (n = 27, 28, 29 and 30) was performed using a genetic algorithm (GA) coupled with a tight-binding (TB) method. Structural candidates obtained from our GA search were further optimized with first-principles calculations. It is found that the medium-sized aluminum clusters Al{sub 27} to Al{sub 30} favor double-tetrahedron structures.

Computation techniques for the volume of a tetrahedron

NASA Astrophysics Data System (ADS)

Srinivasan, V. K.

2010-10-01

The purpose of this article is to discuss specific techniques for the computation of the volume of a tetrahedron. A few of them are taught in the undergraduate multivariable calculus courses. Few of them are found in text books on coordinate geometry and synthetic solid geometry. This article gathers many of these techniques so as to constitute a minor survey of a teaching-oriented article, useful to both students and teachers according to their needs in the classrooms.

Scallop-Inspired DNA Nanomachine: A Ratiometric Nanothermometer for Intracellular Temperature Sensing.

PubMed

Xie, Nuli; Huang, Jin; Yang, Xiaohai; He, Xiaoxiao; Liu, Jianbo; Huang, Jiaqi; Fang, Hongmei; Wang, Kemin

2017-11-21

Accurate measurement of intracellular temperature is of great significance in biology and medicine. With use of DNA nanotechnology and inspiration by nature's examples of "protective and reversible responses" exoskeletons, a scallop-inspired DNA nanomachine (SDN) is desgined as a ratiometric nanothermometer for intracellular temperature sensing. The SDN is composed of a rigid DNA tetrahedron, where a thermal-sensitive molecular beacon (MB) is embedded in one edge of the DNA tetrahedron. Relying on the thermal-sensitive MB and fluorescence resonance energy transfer (FRET) signaling mechanism, the "On" to "Off" signal is reversibly responding to "below" and "over" the melting temperature. Mimicking the functional anatomy of a scallop, the SDN exhibits high cellular permeability and resistance to enzymatic degradation, good reversibility, and tunable response range. Furthermore, FRET ratiometric signal that allows the simultaneous recording of two emission intensities at different wavelengths can provide a feasible approach for precise detection, minimizing the effect of system fluctuations.

Coherent states, 6j symbols and properties of the next to leading order asymptotic expansions

NASA Astrophysics Data System (ADS)

Kamiński, Wojciech; Steinhaus, Sebastian

2013-12-01

We present the first complete derivation of the well-known asymptotic expansion of the SU(2) 6j symbol using a coherent state approach, in particular we succeed in computing the determinant of the Hessian matrix. To do so, we smear the coherent states and perform a partial stationary point analysis with respect to the smearing parameters. This allows us to transform the variables from group elements to dihedral angles of a tetrahedron resulting in an effective action, which coincides with the action of first order Regge calculus associated to a tetrahedron. To perform the remaining stationary point analysis, we compute its Hessian matrix and obtain the correct measure factor. Furthermore, we expand the discussion of the asymptotic formula to next to leading order terms, prove some of their properties and derive a recursion relation for the full 6j symbol.

On a three-dimensional symmetric Ising tetrahedron and contributions to the theory of the dilogarithm and Clausen functions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Coffey, Mark W.

2008-04-15

Perturbative quantum field theory for the Ising model at the three-loop level yields a tetrahedral Feynman diagram C(a,b) with masses a and b and four other lines with unit mass. The completely symmetric tetrahedron C{sup Tet}{identical_to}C(1,1) has been of interest from many points of view, with several representations and conjectures having been given in the literature. We prove a conjectured exponentially fast convergent sum for C(1,1), as well as a previously empirical relation for C(1,1) as a remarkable difference of Clausen function values. Our presentation includes propositions extending the theory of the dilogarithm Li{sub 2} and Clausen Cl{sub 2} functions,more » as well as their relation to other special functions of mathematical physics. The results strengthen connections between Feynman diagram integrals, volumes in hyperbolic space, number theory, and special functions and numbers, specifically including dilogarithms, Clausen function values, and harmonic numbers.« less

Compositional effects on Si–OH bond length in hydrous silicates with implications for trends in the SiOH acidity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zarubin, Dmitri P., E-mail: dmitri.zarubin@mtu-net.ru

2014-04-01

Theoretical calculations of the structure and Brønsted acidity of SiOH groups in silica clusters have never addressed the question if these vary with the degree of SiOH deprotonation. In this connection, a statistical analysis is presented of Si–OH bond lengths in crystalline hydrogen silicates with well-determined structures with a special emphasis placed on effects of the silicate composition. It is found that among hydrogen silicates of large cations with low charges the Si–OH bonds are always longer than terminal Si–O bonds in the same anion and correlate in length with the anionic charge per tetrahedron. The findings are explained bymore » steric limitations on charge balancing at oxygen atoms by hydrogen bonds and/or cations. It is suggested that similar limitations and imbalances may underlie the well-known trends in the Brønsted acidity of silicic acids and silicas in aqueous media: decreased acidity with increased SiOH deprotonation and increased acidity with increased tetrahedra connectivity. - Graphical abstract: Si–OH bonds in crystalline silicates lengthen with the anionic charge per tetrahedron, which is in parallel with the well-known trend of decreased acidity of silicic acids and silicas in solution with increased degree of deprotonation. - Highlights: • Si–OH bonds in alkali hydrogen silicates are always longer than terminal Si–O bonds. • Si–OH bonds in silicates lengthen with the anionic charge per tetrahedron. • The Si–OH bond elongation results from inherent underbonding of terminal O atoms. • The longer the Si–OH bond, the less acidic the OH group is.« less

Analysis of telomerase activity based on a spired DNA tetrahedron TS primer.

PubMed

Li, Yan; Wen, Yanli; Wang, Lele; Liang, Wen; Xu, Li; Ren, Shuzhen; Zou, Ziying; Zuo, Xiaolei; Fan, Chunhai; Huang, Qing; Liu, Gang; Jia, Nengqin

2015-05-15

The development of sensitive telomerase biosensors is hindered by the restricted accessibility of telomere strand (TS) primer and the limited enzyme reaction space, which is mainly confined by the vertical distance. In this work, we designed an electrochemical telomerase biosensor based on a spired DNA tetrahedron TS primer (STTS). By adding a rigid dsDNA spire onto the top of the DNA tetrahedron, we successfully regulated the distance between the TS primer and the surface, and thus greatly facilitated the telomerase elongation on surface. The signal-to-noise ratio was 2 times higher than TSP without the spire structure. The limit of detection was calculated to be lower than 10 HeLa cells, which is at least 2 magnitudes lower than other surface extension-based electrochemical telomerase sensors without amplification. The practicability of STTS sensor was also demonstrated by analysing various other cell lines including cancer cells, stem cells of high telomerase activity and somatic cells of low telomerase activity. Copyright © 2014 Elsevier B.V. All rights reserved.

Design of a single-chain polypeptide tetrahedron assembled from coiled-coil segments.

PubMed

Gradišar, Helena; Božič, Sabina; Doles, Tibor; Vengust, Damjan; Hafner-Bratkovič, Iva; Mertelj, Alenka; Webb, Ben; Šali, Andrej; Klavžar, Sandi; Jerala, Roman

2013-06-01

Protein structures evolved through a complex interplay of cooperative interactions, and it is still very challenging to design new protein folds de novo. Here we present a strategy to design self-assembling polypeptide nanostructured polyhedra based on modularization using orthogonal dimerizing segments. We designed and experimentally demonstrated the formation of the tetrahedron that self-assembles from a single polypeptide chain comprising 12 concatenated coiled coil-forming segments separated by flexible peptide hinges. The path of the polypeptide chain is guided by a defined order of segments that traverse each of the six edges of the tetrahedron exactly twice, forming coiled-coil dimers with their corresponding partners. The coincidence of the polypeptide termini in the same vertex is demonstrated by reconstituting a split fluorescent protein in the polypeptide with the correct tetrahedral topology. Polypeptides with a deleted or scrambled segment order fail to self-assemble correctly. This design platform provides a foundation for constructing new topological polypeptide folds based on the set of orthogonal interacting polypeptide segments.

Computer-aided modeling and prediction of performance of the modified Lundell class of alternators in space station solar dynamic power systems

NASA Technical Reports Server (NTRS)

Demerdash, Nabeel A. O.; Wang, Ren-Hong

1988-01-01

The main purpose of this project is the development of computer-aided models for purposes of studying the effects of various design changes on the parameters and performance characteristics of the modified Lundell class of alternators (MLA) as components of a solar dynamic power system supplying electric energy needs in the forthcoming space station. Key to this modeling effort is the computation of magnetic field distribution in MLAs. Since the nature of the magnetic field is three-dimensional, the first step in the investigation was to apply the finite element method to discretize volume, using the tetrahedron as the basic 3-D element. Details of the stator 3-D finite element grid are given. A preliminary look at the early stage of a 3-D rotor grid is presented.

Average Weighted Receiving Time of Weighted Tetrahedron Koch Networks

NASA Astrophysics Data System (ADS)

Dai, Meifeng; Zhang, Danping; Ye, Dandan; Zhang, Cheng; Li, Lei

2015-07-01

We introduce weighted tetrahedron Koch networks with infinite weight factors, which are generalization of finite ones. The term of weighted time is firstly defined in this literature. The mean weighted first-passing time (MWFPT) and the average weighted receiving time (AWRT) are defined by weighted time accordingly. We study the AWRT with weight-dependent walk. Results show that the AWRT for a nontrivial weight factor sequence grows sublinearly with the network order. To investigate the reason of sublinearity, the average receiving time (ART) for four cases are discussed.

Small-angle scattering from 3D Sierpinski tetrahedron generated using chaos game

NASA Astrophysics Data System (ADS)

Slyamov, Azat

2017-12-01

We approximate a three dimensional version of deterministic Sierpinski gasket (SG), also known as Sierpinski tetrahedron (ST), by using the chaos game representation (CGR). Structural properties of the fractal, generated by both deterministic and CGR algorithms are determined using small-angle scattering (SAS) technique. We calculate the corresponding monodisperse structure factor of ST, using an optimized Debye formula. We show that scattering from CGR of ST recovers basic fractal properties, such as fractal dimension, iteration number, scaling factor, overall size of the system and the number of units composing the fractal.

Synthetic Beta-Lactam Antibiotic as a Selective Breast Cancer Cell Apoptosis Inducer: Significance in Breast Cancer Prevention and Treatment

DTIC Science & Technology

2005-04-01

discovery, Drug Discovery Today 2002; 7: 471-8. 3. Morin RB and Gorman M. Chemistry and Biology of beta-Lactam Antibiotics, Vol. 1-3. New York: Academic Press...J. of Applied Polymer Science 1979, 24, 1551-1564. 13. J. of Polymer Science: Polymer Chemistry Edition 1975, 13, 2019-2030. 14. Langmuir 2003, 19...8542-8549. 15. Tetrahedron Letters 1985, 26, 3891-3894 16. J. of Organic Chemistry 1998, 63, 8898-8917. 13 PI: Q Ping Dou 17. Tetrahedron 1997, 42

DNA–DNA kissing complexes as a new tool for the assembly of DNA nanostructures

PubMed Central

Barth, Anna; Kobbe, Daniela; Focke, Manfred

2016-01-01

Kissing-loop annealing of nucleic acids occurs in nature in several viruses and in prokaryotic replication, among other circumstances. Nucleobases of two nucleic acid strands (loops) interact with each other, although the two strands cannot wrap around each other completely because of the adjacent double-stranded regions (stems). In this study, we exploited DNA kissing-loop interaction for nanotechnological application. We functionalized the vertices of DNA tetrahedrons with DNA stem-loop sequences. The complementary loop sequence design allowed the hybridization of different tetrahedrons via kissing-loop interaction, which might be further exploited for nanotechnology applications like cargo transport and logical elements. Importantly, we were able to manipulate the stability of those kissing-loop complexes based on the choice and concentration of cations, the temperature and the number of complementary loops per tetrahedron either at the same or at different vertices. Moreover, variations in loop sequences allowed the characterization of necessary sequences within the loop as well as additional stability control of the kissing complexes. Therefore, the properties of the presented nanostructures make them an important tool for DNA nanotechnology. PMID:26773051

Binding of anions in triply interlocked coordination catenanes and dynamic allostery for dehalogenation reactions.

PubMed

Yang, Linlin; Jing, Xu; An, Bowen; He, Cheng; Yang, Yang; Duan, Chunying

2018-01-28

By synergistic combination of multicomponent self-assembly and template-directed approaches, triply interlocked metal organic catenanes that consist of two isolated chirally identical tetrahedrons were constructed and stabilized as thermodynamic minima. In the presence of suitable template anions, the structural conversion from the isolated tetrahedral conformers into locked catenanes occurred via the cleavage of an intrinsically reversible coordination bond in each of the tetrahedrons, followed by the reengineering and interlocking of two fragments with the regeneration of the broken coordination bonds. The presence of several kinds of individual pocket that were attributed to the triply interlocked patterns enabled the possibility of encapsulating different anions, allowing the dynamic allostery between the unlocked/locked conformers to promote the dehalogenation reaction of 3-bromo-cyclohexene efficiently, as with the use of dehalogenase enzymes. The interlocked structures could be unlocked into two individual tetrahedrons through removal of the well-matched anion templates. The stability and reversibility of the locked/unlocked structures were further confirmed by the catching/releasing process that accompanied emission switching, providing opportunities for the system to be a dynamic molecular logic system.

Cluster and constraint analysis in tetrahedron packings

NASA Astrophysics Data System (ADS)

Jin, Weiwei; Lu, Peng; Liu, Lufeng; Li, Shuixiang

2015-04-01

The disordered packings of tetrahedra often show no obvious macroscopic orientational or positional order for a wide range of packing densities, and it has been found that the local order in particle clusters is the main order form of tetrahedron packings. Therefore, a cluster analysis is carried out to investigate the local structures and properties of tetrahedron packings in this work. We obtain a cluster distribution of differently sized clusters, and peaks are observed at two special clusters, i.e., dimer and wagon wheel. We then calculate the amounts of dimers and wagon wheels, which are observed to have linear or approximate linear correlations with packing density. Following our previous work, the amount of particles participating in dimers is used as an order metric to evaluate the order degree of the hierarchical packing structure of tetrahedra, and an order map is consequently depicted. Furthermore, a constraint analysis is performed to determine the isostatic or hyperstatic region in the order map. We employ a Monte Carlo algorithm to test jamming and then suggest a new maximally random jammed packing of hard tetrahedra from the order map with a packing density of 0.6337.

Analytical and finite element simulation of a three-bar torsion spring

NASA Astrophysics Data System (ADS)

Rădoi, M.; Cicone, T.

2016-08-01

The present study is dedicated to the innovative 3-bar torsion spring used as suspension solution for the first time at Lunokhod-1, the first autonomous vehicle sent for the exploration of the Moon in the early 70-ies by the former USSR. The paper describes a simple analytical model for calculation of spring static characteristics, taking into account both torsion and bending effects. Closed form solutions of this model allows quick and elegant parametric analysis. A comparison with a single torsion bar with the same stiffness reveal an increase of the maximum stress with more than 50%. A 3D finite element (FE) simulation is proposed to evaluate the accuracy of the analytical model. The model was meshed in an automated pattern (sweep for hubs and tetrahedrons for bars) with mesh morphing. Very close results between analytical and numerical solutions have been found, concluding that the analytical model is accurate. The 3-D finite element simulation was used to evaluate the effects of design details like fillet radius of the bars or contact stresses in the hex hub.

Initial Satellite Formation Flight Results from the Magnetospheric Multiscale Mission

NASA Technical Reports Server (NTRS)

Williams, Trevor; Ottenstein, Neil; Palmer, Eric; Farahmand, Mitra

2016-01-01

This paper describes the underlying dynamics of formation flying in a high-eccentricity orbit such as that of the Magnetospheric Multiscale mission. The GPS-based results used for MMS navigation is summarized, as well as the procedures that are used to design the maneuvers used to place the spacecraft into a tetrahedron formation and then maintain it. The details of how to carry out these maneuvers are then discussed. Finally, the numerical results that have been obtained concerning formation flying for the MMS mission to date (e.g. tetrahedron sizes flown, maneuver execution error, fuel usage, etc.) are presented in detail.

Butterfly wing color: A photonic crystal demonstration

NASA Astrophysics Data System (ADS)

Proietti Zaccaria, Remo

2016-01-01

We have theoretically modeled the optical behavior of a natural occurring photonic crystal, as defined by the geometrical characteristics of the Teinopalpus Imperialis butterfly. In particular, following a genetic algorithm approach, we demonstrate how its wings follow a triclinic crystal geometry with a tetrahedron unit base. By performing both photonic band analysis and transmission/reflection simulations, we are able to explain the characteristic colors emerging by the butterfly wings, thus confirming their crystal form.

Real-Time Study of the Interaction between G-Rich DNA Oligonucleotides and Lead Ion on DNA Tetrahedron-Functionalized Sensing Platform by Dual Polarization Interferometry.

PubMed

Wang, Shuang; Lu, Shasha; Zhao, Jiahui; Huang, Jianshe; Yang, Xiurong

2017-11-29

G-quadruplex plays roles in numerous physiological and pathological processes of organisms. Due to the unique properties of G-quadruplex (e.g., forming G4/hemin complexes with catalytic activity and electron acceptability, binding with metal ions, proteins, fluorescent ligands, and so on), it has been widely applied in biosensing. But the formation process of G-quadruplex is not yet fully understood. Here, a DNA tetrahedron platform with higher reproducibility, regenerative ability, and time-saving building process was coupled with dual polarization interferometry technique for the real-time and label-free investigation of the specific interaction process of guanine-rich singled-stranded DNA (G-rich ssDNA) and Pb 2+ . The oriented immobilization of probes greatly decreased the spatial hindrance effect and improved the accessibility of the probes to the Pb 2+ ions. Through real-time monitoring of the whole formation process of the G-quadruplex, we speculated that the probes on the tetrahedron platform initially stood on the sensing surface with a random coil conformation, then the G-rich ssDNA preliminarily formed unstable G-quartets by H-bonding and cation binding, subsequently forming a completely folded and stable quadruplex structure through relatively slow strand rearrangements. On the basis of these studies, we also developed a novel sensing platform for the specific and sensitive determination of Pb 2+ and its chelating agent ethylenediaminetetraacetic acid. This study not only provides a proof-of-concept for conformational dynamics of G-quadruplex-related drugs and pathogenes, but also enriches the biosensor tools by combining nanomaterial with interfaces technique.

Satellite Formation Flight Results from Phase 1 of the Magnetospheric Multiscale Mission

NASA Technical Reports Server (NTRS)

Williams, Trevor; Ottenstein, Neil; Palmer, Eric; Godine, Dominic

2017-01-01

This paper describes the underlying dynamics of formation flying in a high-eccentricity orbit such as that of the Magnetospheric Multiscale mission. The GPS-based results used for MMS navigation are summarized, as well as the procedures that are used to design the maneuvers used to place the spacecraft into a tetrahedron formation and then maintain it. The details of how to carry out these maneuvers are then discussed. Finally, the numerical results that have been obtained concerning formation flying for the MMS mission to date (e.g. tetrahedron sizes flown, maneuver execution error, fuel usage, etc.) are presented in detail.

Massively Parallel Simulations of Diffusion in Dense Polymeric Structures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Faulon, Jean-Loup, Wilcox, R.T.

1997-11-01

An original computational technique to generate close-to-equilibrium dense polymeric structures is proposed. Diffusion of small gases are studied on the equilibrated structures using massively parallel molecular dynamics simulations running on the Intel Teraflops (9216 Pentium Pro processors) and Intel Paragon(1840 processors). Compared to the current state-of-the-art equilibration methods this new technique appears to be faster by some orders of magnitude.The main advantage of the technique is that one can circumvent the bottlenecks in configuration space that inhibit relaxation in molecular dynamics simulations. The technique is based on the fact that tetravalent atoms (such as carbon and silicon) fit in themore » center of a regular tetrahedron and that regular tetrahedrons can be used to mesh the three-dimensional space. Thus, the problem of polymer equilibration described by continuous equations in molecular dynamics is reduced to a discrete problem where solutions are approximated by simple algorithms. Practical modeling applications include the constructing of butyl rubber and ethylene-propylene-dimer-monomer (EPDM) models for oxygen and water diffusion calculations. Butyl and EPDM are used in O-ring systems and serve as sealing joints in many manufactured objects. Diffusion coefficients of small gases have been measured experimentally on both polymeric systems, and in general the diffusion coefficients in EPDM are an order of magnitude larger than in butyl. In order to better understand the diffusion phenomena, 10, 000 atoms models were generated and equilibrated for butyl and EPDM. The models were submitted to a massively parallel molecular dynamics simulation to monitor the trajectories of the diffusing species.« less

A point-centered arbitrary Lagrangian Eulerian hydrodynamic approach for tetrahedral meshes

DOE PAGES

Morgan, Nathaniel R.; Waltz, Jacob I.; Burton, Donald E.; ...

2015-02-24

We present a three dimensional (3D) arbitrary Lagrangian Eulerian (ALE) hydrodynamic scheme suitable for modeling complex compressible flows on tetrahedral meshes. The new approach stores the conserved variables (mass, momentum, and total energy) at the nodes of the mesh and solves the conservation equations on a control volume surrounding the point. This type of an approach is termed a point-centered hydrodynamic (PCH) method. The conservation equations are discretized using an edge-based finite element (FE) approach with linear basis functions. All fluxes in the new approach are calculated at the center of each tetrahedron. A multidirectional Riemann-like problem is solved atmore » the center of the tetrahedron. The advective fluxes are calculated by solving a 1D Riemann problem on each face of the nodal control volume. A 2-stage Runge–Kutta method is used to evolve the solution forward in time, where the advective fluxes are part of the temporal integration. The mesh velocity is smoothed by solving a Laplacian equation. The details of the new ALE hydrodynamic scheme are discussed. Results from a range of numerical test problems are presented.« less

A Virtual Reality Simulator Prototype for Learning and Assessing Phaco-sculpting Skills

NASA Astrophysics Data System (ADS)

Choi, Kup-Sze

This paper presents a virtual reality based simulator prototype for learning phacoemulsification in cataract surgery, with focus on the skills required for making a cross-shape trench in cataractous lens by an ultrasound probe during the phaco-sculpting procedure. An immersive virtual environment is created with 3D models of the lens and surgical tools. Haptic device is also used as 3D user interface. Phaco-sculpting is simulated by interactively deleting the constituting tetrahedrons of the lens model. Collisions between the virtual probe and the lens are effectively identified by partitioning the space containing the lens hierarchically with an octree. The simulator can be programmed to collect real-time quantitative user data for reviewing and assessing trainee's performance in an objective manner. A game-based learning environment can be created on top of the simulator by incorporating gaming elements based on the quantifiable performance metrics.

A metal-organic tetrahedron as a redox vehicle to encapsulate organic dyes for photocatalytic proton reduction.

PubMed

Jing, Xu; He, Cheng; Yang, Yang; Duan, Chunying

2015-03-25

The design of artificial systems that mimic highly evolved and finely tuned natural photosynthetic systems is a subject of intensive research. We report herein a new approach to constructing supramolecular systems for the photocatalytic generation of hydrogen from water by encapsulating an organic dye molecule into the pocket of a redox-active metal-organic polyhedron. The assembled neutral Co4L4 tetrahedron consists of four ligands and four cobalt ions that connect together in alternating fashion. The cobalt ions are coordinated by three thiosemicarbazone NS chelators and exhibit a redox potential suitable for electrochemical proton reduction. The close proximity between the redox site and the photosensitizer encapsulated in the pocket enables photoinduced electron transfer from the excited state of the photosensitizer to the cobalt-based catalytic sites via a powerful pseudo-intramolecular pathway. The modified supramolecular system exhibits TON values comparable to the highest values reported for related cobalt/fluorescein systems. Control experiments based on a smaller tetrahedral analogue of the vehicle with a filled pocket and a mononuclear compound resembling the cobalt corner of the tetrahedron suggest an enzymatic dynamics behavior. The new, well-elucidated reaction pathways and the increased molarity of the reaction within the confined space render these supramolecular systems superior to other relevant systems.

Geometry of the Gene Expression Space of Individual Cells

PubMed Central

Korem, Yael; Szekely, Pablo; Hart, Yuval; Sheftel, Hila; Hausser, Jean; Mayo, Avi; Rothenberg, Michael E.; Kalisky, Tomer; Alon, Uri

2015-01-01

There is a revolution in the ability to analyze gene expression of single cells in a tissue. To understand this data we must comprehend how cells are distributed in a high-dimensional gene expression space. One open question is whether cell types form discrete clusters or whether gene expression forms a continuum of states. If such a continuum exists, what is its geometry? Recent theory on evolutionary trade-offs suggests that cells that need to perform multiple tasks are arranged in a polygon or polyhedron (line, triangle, tetrahedron and so on, generally called polytopes) in gene expression space, whose vertices are the expression profiles optimal for each task. Here, we analyze single-cell data from human and mouse tissues profiled using a variety of single-cell technologies. We fit the data to shapes with different numbers of vertices, compute their statistical significance, and infer their tasks. We find cases in which single cells fill out a continuum of expression states within a polyhedron. This occurs in intestinal progenitor cells, which fill out a tetrahedron in gene expression space. The four vertices of this tetrahedron are each enriched with genes for a specific task related to stemness and early differentiation. A polyhedral continuum of states is also found in spleen dendritic cells, known to perform multiple immune tasks: cells fill out a tetrahedron whose vertices correspond to key tasks related to maturation, pathogen sensing and communication with lymphocytes. A mixture of continuum-like distributions and discrete clusters is found in other cell types, including bone marrow and differentiated intestinal crypt cells. This approach can be used to understand the geometry and biological tasks of a wide range of single-cell datasets. The present results suggest that the concept of cell type may be expanded. In addition to discreet clusters in gene-expression space, we suggest a new possibility: a continuum of states within a polyhedron, in which the vertices represent specialists at key tasks. PMID:26161936

Multi-technology Investigation of the Atomic Structure of Calcium Silicate Hydrates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Geng, Guoqing; Kilcoyne, David A.; Benmore, Chris J.

2015-01-01

In this study, synthetic C-S-H samples were investigated to reveal the feature at atomic scale. Rietveld refinement was applied to high resolution X-ray scattering data, yielding the lattice constants of the pseudocrystal structure, as well as the crystallinity along three axes. Near Edge X-ray Absorption Fine Structure (NEXAFS) spectra was collected at calcium L3,2-edge. Evolution of calcium coordination symmetry were studied by investigating spectra characteristics. Pair Distribution Function (PDF) study yields the statistics of atom pair distribution. Coordination number of Ca and Si were obtained by integrating Radial distribution function. Atomic model based on dimeric structure were discussed and comparedmore » with experimental data. Synthetic C-S-H samples with increasing Ca/Si ratio exhibit pseudo-crystal structure, resembling Dreierketten configuration similar to natural tobermorite structure. Along c-axis, the repeated structure could not survives two layers in case of low Ca/Si ratio (0.70, 1.05). But in high Ca/Si ratio (1.42) case, the crystallinity along c-axis is much bigger. The coordination number of Ca decreases with increasing Ca/Si ratio. Octahedrally coordinated Ca are observed in sample with Ca/Si ratio of 1.42. Various dimeric models are compared with experimental data. In case of Ca/Si ratio of 1.42, SiO4 tetrahedron chain needs to be shortened in linkage, most probably by substituting bridging SiO4 tetrahedron with CaO6 octahedron. These octahedrons in interlayer space act like pins to join two adjacent layer structures together. The crystallinity is thus increased along c-axis, and average coordination number is therefore reduced. In case of Ca/Si 1.05, crystallinity is low along c-axis since, indicating that not too many Ca ions exist in interlayer space to hold two layers together. Instead, negative charge of end oxygen could be balanced by proton. Ca/Si 0.70 has long tetrahedron chain linkage within layer while the linkage between adjacent layers are not strong, resulting in low crystallinity along c-axis. Neither Ca/Si ratio 0.70 nor 1.42 sample contains any Ca in octahedral symmetry, as indicated by the weak crystal field splitting of NEXAFS spectra.« less

Size, Shape, and Sequence-Dependent Immunogenicity of RNA Nanoparticles.

PubMed

Guo, Sijin; Li, Hui; Ma, Mengshi; Fu, Jian; Dong, Yizhou; Guo, Peixuan

2017-12-15

RNA molecules have emerged as promising therapeutics. Like all other drugs, the safety profile and immune response are important criteria for drug evaluation. However, the literature on RNA immunogenicity has been controversial. Here, we used the approach of RNA nanotechnology to demonstrate that the immune response of RNA nanoparticles is size, shape, and sequence dependent. RNA triangle, square, pentagon, and tetrahedron with same shape but different sizes, or same size but different shapes were used as models to investigate the immune response. The levels of pro-inflammatory cytokines induced by these RNA nanoarchitectures were assessed in macrophage-like cells and animals. It was found that RNA polygons without extension at the vertexes were immune inert. However, when single-stranded RNA with a specific sequence was extended from the vertexes of RNA polygons, strong immune responses were detected. These immunostimulations are sequence specific, because some other extended sequences induced little or no immune response. Additionally, larger-size RNA square induced stronger cytokine secretion. 3D RNA tetrahedron showed stronger immunostimulation than planar RNA triangle. These results suggest that the immunogenicity of RNA nanoparticles is tunable to produce either a minimal immune response that can serve as safe therapeutic vectors, or a strong immune response for cancer immunotherapy or vaccine adjuvants. Copyright © 2017 The Authors. Published by Elsevier Inc. All rights reserved.

An Approach for Autonomy: A Collaborative Communication Framework for Multi-Agent Systems

NASA Technical Reports Server (NTRS)

Dufrene, Warren Russell, Jr.

2005-01-01

Research done during the last three years has studied the emersion properties of Complex Adaptive Systems (CAS). The deployment of Artificial Intelligence (AI) techniques applied to remote Unmanned Aerial Vehicles has led the author to investigate applications of CAS within the field of Autonomous Multi-Agent Systems. The core objective of current research efforts is focused on the simplicity of Intelligent Agents (IA) and the modeling of these agents within complex systems. This research effort looks at the communication, interaction, and adaptability of multi-agents as applied to complex systems control. The embodiment concept applied to robotics has application possibilities within multi-agent frameworks. A new framework for agent awareness within a virtual 3D world concept is possible where the vehicle is composed of collaborative agents. This approach has many possibilities for applications to complex systems. This paper describes the development of an approach to apply this virtual framework to the NASA Goddard Space Flight Center (GSFC) tetrahedron structure developed under the Autonomous Nano Technology Swarm (ANTS) program and the Super Miniaturized Addressable Reconfigurable Technology (SMART) architecture program. These projects represent an innovative set of novel concepts deploying adaptable, self-organizing structures composed of many tetrahedrons. This technology is pushing current applied Agents Concepts to new levels of requirements and adaptability.

Structural characterization and compositional dependence of the optical properties of Ge-Ga-La-S chalcohalide glass system

NASA Astrophysics Data System (ADS)

Li, Lini; Jiao, Qing; Lin, Changgui; Dai, Shixun; Nie, Qiuhua

2018-04-01

In this paper, chalcogenide glasses of 80GeS2sbnd (20sbnd x)Ga2S3sbnd xLa2S3 (x = 0, 1, 3, 5 mol%) were synthesized through the traditional melt-quenching technique. The effects of La2S3 addition on the thermal, optical, and structural properties of Gesbnd Gasbnd S glasses were investigated. Results showed that the synthesized glasses possessed considerably high glass transition temperature, improved glass forming ability, high refractive index, and excellent infrared transmittance. A redshift at the visible absorbing cut-off edge lower than 500 nm was observed with increasing of La2S3 content. Direct and indirect optical band gap values were calculated. SEM result suggested that this glass system owned better glass forming ability and uniformity. Raman spectral analysis indicated that the introduction of La2S3 induced the dissociation of Gesbnd Ge metal bonds and transformed the [S3Gesbnd GeS3] structure to GeS4 tetrahedrons. Consequently, the connectivity between tetrahedrons of the vitreous network was enhanced. This work suggests that La2S3 modified Ge-Gasbnd Lasbnd S glass is a promising material for infrared optical research.

Acid-Catalyzed Degradation of Poly(2-butyl-1,3,6-trioxocane.

DTIC Science & Technology

1985-10-21

case, n = 8, was not studied. The detailed investigation of ring formation by Illuminati and his coworkers 1 1 󈧐 show that formation of 8-membered... Illuminati et al. have evaluated the oxygen effect in eq. 8 by studying the effect of replacing X = CH2 with X= 0. a o- (CCHn 2Br B 8 0 X-(CH )-Br .(H) +B...Macrosol. 16, 21 1000. 10. S. Winsten, E. Allred, R. Heck and R. Olick, Tetrahedron, 10. 3, 1. 29 11. G. Illuminati and L. Mandolini, Acct Ce 14, 95. 12

Binding of anions in triply interlocked coordination catenanes and dynamic allostery for dehalogenation reactions† †Electronic supplementary information (ESI) available: Characterization data and additional tables and figures. CCDC 1515722 and 1515723. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7sc04070a

PubMed Central

Yang, Linlin; Jing, Xu; An, Bowen; Yang, Yang

2017-01-01

By synergistic combination of multicomponent self-assembly and template-directed approaches, triply interlocked metal organic catenanes that consist of two isolated chirally identical tetrahedrons were constructed and stabilized as thermodynamic minima. In the presence of suitable template anions, the structural conversion from the isolated tetrahedral conformers into locked catenanes occurred via the cleavage of an intrinsically reversible coordination bond in each of the tetrahedrons, followed by the reengineering and interlocking of two fragments with the regeneration of the broken coordination bonds. The presence of several kinds of individual pocket that were attributed to the triply interlocked patterns enabled the possibility of encapsulating different anions, allowing the dynamic allostery between the unlocked/locked conformers to promote the dehalogenation reaction of 3-bromo-cyclohexene efficiently, as with the use of dehalogenase enzymes. The interlocked structures could be unlocked into two individual tetrahedrons through removal of the well-matched anion templates. The stability and reversibility of the locked/unlocked structures were further confirmed by the catching/releasing process that accompanied emission switching, providing opportunities for the system to be a dynamic molecular logic system. PMID:29675152

Tetrahedron deformation and alignment of perceived vorticity and strain in a turbulent flow

NASA Astrophysics Data System (ADS)

Pumir, Alain; Bodenschatz, Eberhard; Xu, Haitao

2013-03-01

We describe the structure and dynamics of turbulence by the scale-dependent perceived velocity gradient tensor as supported by following four tracers, i.e., fluid particles, that initially form a regular tetrahedron. We report results from experiments in a von Kármán swirling water flow and from numerical simulations of the incompressible Navier-Stokes equation. We analyze the statistics and the dynamics of the perceived rate of strain tensor and vorticity for initially regular tetrahedron of size r0 from the dissipative to the integral scale. Just as for the true velocity gradient, at any instant, the perceived vorticity is also preferentially aligned with the intermediate eigenvector of the perceived rate of strain. However, in the perceived rate of strain eigenframe fixed at a given time t = 0, the perceived vorticity evolves in time such as to align with the strongest eigendirection at t = 0. This also applies to the true velocity gradient. The experimental data at the higher Reynolds number suggests the existence of a self-similar regime in the inertial range. In particular, the dynamics of alignment of the perceived vorticity and strain can be rescaled by t0, the turbulence time scale of the flow when the scale r0 is in the inertial range. For smaller Reynolds numbers we found the dynamics to be scale dependent.

Novel, Solvent-Free, Single Ion-Conductive Polymer Electrolytes

DTIC Science & Technology

2008-02-01

tetrahedron structure wherein no hydrogen is present. The main advantage of the use of LiBOB salt is the high ionic conductivity at low-ambient...In addition to its plasticizing effect, the LiBOB salt offers other important advantages such as: no risk of production of harmful gases and/or...6 to the (120) reflection. Increase of CP concentration up to 1:0.5 salt -to-additive ratio in the SiO2-containing PE is followed by a

DOE Office of Scientific and Technical Information (OSTI.GOV)

ALAM,TODD M.

Monte Carlo simulations of phosphate tetrahedron connectivity distributions in alkali and alkaline earth phosphate glasses are reported. By utilizing a discrete bond model, the distribution of next-nearest neighbor connectivities between phosphate polyhedron for random, alternating and clustering bonding scenarios was evaluated as a function of the relative bond energy difference. The simulated distributions are compared to experimentally observed connectivities reported for solid-state two-dimensional exchange and double-quantum NMR experiments of phosphate glasses. These Monte Carlo simulations demonstrate that the polyhedron connectivity is best described by a random distribution in lithium phosphate and calcium phosphate glasses.

Materials science tetrahedron--a useful tool for pharmaceutical research and development.

PubMed

Sun, Changquan Calvin

2009-05-01

The concept of materials science tetrahedron (MST) concisely depicts the inter-dependent relationship among the structure, properties, performance, and processing of a drug. Similar to its role in traditional materials science, MST encompasses the development in the emerging field of pharmaceutical materials science and forms a scientific foundation to the design and development of new drug products. Examples are given to demonstrate the applicability of MST to both pharmaceutical research and product development. It is proposed that a systematic implementation of MST can expedite the transformation of pharmaceutical product development from an art to a science. By following the principle of MST, integration of research among different laboratories can be attained. The pharmaceutical science community as a whole can conduct more efficient, collaborative, and coherent research.

Monte Carlo Simulations of the Formation Flying Dynamics for the Magnetospheric Multiscale (MMS) Mission

NASA Technical Reports Server (NTRS)

Schiff, Conrad; Dove, Edwin

2011-01-01

The MMS mission is an ambitious space physics mission that will fly 4 spacecraft in a tetrahedron formation in a series of highly elliptical orbits in order to study magnetic reconnection in the Earth's magnetosphere. The mission design is comprised of a combination of deterministic orbit adjust and random maintenance maneuvers distributed over the 2.5 year mission life. Formal verification of the requirements is achieved by analysis through the use of the End-to-End (ETE) code, which is a modular simulation of the maneuver operations over the entire mission duration. Error models for navigation accuracy (knowledge) and maneuver execution (control) are incorporated to realistically simulate the possible maneuver scenarios that might be realized These error models, coupled with the complex formation flying physics, lead to non-trivial effects that must be taken into account by the ETE automation. Using the ETE code, the MMS Flight Dynamics team was able to demonstrate that the current mission design satisfies the mission requirements.

Inverse gravity modeling for depth varying density structures through genetic algorithm, triangulated facet representation, and switching routines

NASA Astrophysics Data System (ADS)

King, Thomas Steven

A hybrid gravity modeling method is developed to investigate the structure of sedimentary mass bodies. The method incorporates as constraints surficial basement/sediment contacts and topography of a mass target with a quadratically varying density distribution. The inverse modeling utilizes a genetic algorithm (GA) to scan a wide range of the solution space to determine initial models and the Marquardt-Levenberg (ML) nonlinear inversion to determine final models that meet pre-assigned misfit criteria, thus providing an estimate of model variability and uncertainty. The surface modeling technique modifies Delaunay triangulation by allowing individual facets to be manually constructed and non-convex boundaries to be incorporated into the triangulation scheme. The sedimentary body is represented by a set of uneven prisms and edge elements, comprised of tetrahedrons, capped by polyhedrons. Each underlying prism and edge element's top surface is located by determining its point of tangency with the overlying terrain. The remaining overlying mass is gravitationally evaluated and subtracted from the observation points. Inversion then proceeds in the usual sense, but on an irregular tiered surface with each element's density defined relative to their top surface. Efficiency is particularly important due to the large number of facets evaluated for surface representations and the many repeated element evaluations of the stochastic GA. The gravitation of prisms, triangular faceted polygons, and tetrahedrons can be formulated in different ways, either mathematically or by physical approximations, each having distinct characteristics, such as evaluation time, accuracy over various spatial ranges, and computational singularities. A decision tree or switching routine is constructed for each element by combining these characteristics into a single cohesive package that optimizes the computation for accuracy and speed while avoiding singularities. The GA incorporates a subspace technique and parameter dependency to maintain model smoothness during development, thus minimizing creating nonphysical models. The stochastic GA explores the solution space, producing a broad range of unbiased initial models, while the ML inversion is deterministic and thus quickly converges to the final model. The combination allows many solution models to be determined from the same observed data.

Helicity in the atmospheric boundary layer

NASA Astrophysics Data System (ADS)

Kurgansky, Michael; Koprov, Boris; Koprov, Victor; Chkhetiani, Otto

2017-04-01

An overview is presented of recent direct field measurements at the Tsimlyansk Scientific Station of A.M. Obukhov Institute of Atmospheric Physics in Moscow of turbulent helicity (and potential vorticity) using four acoustic anemometers positioned, within the atmospheric surface-adjacent boundary layer, in the vertices of a rectangular tetrahedron, with an approximate 5 m distance between the anemometers and a 5.5 m elevation of the tetrahedron base above the ground surface (Koprov, Koprov, Kurgansky and Chkhetiani. Izvestiya, Atmospheric and Oceanic Physics, 2015, Vol.51, 565-575). The same ideology was applied in a later field experiment in Tsimlyansk with the tetrahedron's size of 0.7 m and variable elevation over the ground from 3.5 to 25 m. It is illustrated with examples of the statistical distribution of instantaneous (both positive and negative) turbulent helicity values. A theory is proposed that explains the measured mean turbulent helicity sign, including the sign of contribution to helicity from the horizontal and vertical velocity & vorticity components, respectively, and the sign of helicity buoyant production term. By considering a superposition of the classic Ekman spiral solution and a jet-like wind profile that mimics a shallow breeze circulation over a non-uniformly heated Earth surface, a possible explanation is provided, why the measured mean turbulent helicity sign is negative. The pronounced breeze circulation over the Tsimlyansk polygon which is located nearby the Tsimlyansk Reservoir was, indeed, observed during the measurements period. Whereas, essentially positive helicity is injected into the boundary layer from the free atmosphere in the Northern Hemisphere.

Implication of substrate-assisted catalysis on improving lipase activity or enantioselectivity in organic solvents.

PubMed

Tsai, Shau-Wei; Chen, Chun-Chi; Yang, Hung-Shien; Ng, I-Son; Chen, Teh-Liang

2006-08-01

In comparison with the biocatalyst engineering and medium engineering approaches, very few examples have been reported on using the substrate engineering approach such as substrate-assisted catalysis (SAC) for naturally occurring or engineered lipases and serine proteases to improve the enzyme activity and enantioselectivity. By employing lipase-catalyzed hydrolysis of (R,S)-naproxen esters in water-saturated isooctane as the model system, we demonstrate the proton shuttle device to the leaving alcohol of the substrate as a new means of SAC to effectively improve the lipase activity or enantioselectivity. The result cannot only provide a strong evidence for the rate-limiting proton transfer for the bond-breaking of tetrahedron intermediate of the acylation step, but also sheds light for performing the hydrolysis, transesterification or aminolysis in organic solvents for the ester substrate that originally lipases cannot catalyze, but now can after introducing the device.

Influence of the forming process on the mechanical behavior of a commingled carbon PPS composite part

NASA Astrophysics Data System (ADS)

Patou, J.; De Luycker, E.; Bonnaire, R.; Cutard, T.; Bernhart, G.

2018-05-01

In this research work, the influence of the forming process on commingled thermoplastic composite parts mechanical behavior was investigated. The aim of this work is to evaluate the influence of fabric shearing on the mechanical response of composite laminate. Different sheets with a given shear angle are manufactured. Tensile experimental results are compared with the properties obtained from a simple model based on the laminate plate theory for various off angles. Later, the link with a tetrahedron shape 3D part manufactured by punch deep drawing will be made.

Inducing tunable host luminescence in Zn2GeO4 tetrahedral materials via doping Cr3+

NASA Astrophysics Data System (ADS)

Bai, Qiongyu; Li, Panlai; Wang, Zhijun; Xu, Shuchao; Li, Ting; Yang, Zhiping; Xu, Zheng

2018-06-01

Zn2GeO4 consisting of tetrahedron, and it is a self-luminescent material due to the presence of the native defects and shows a bluish white emission excited by ultraviolet. Although Cr3+ doped in a tetrahedron generally cannot show luminescence, in this research, new defects are formed as Cr3+ doped in Zn2GeO4, hence a green emission band can be obtained. Meanwhile, the intensity of host emission is also decreased. Therefore, Zn2GeO4:Cr3+ are synthesized using a high-temperature solid-phase method. Thermoluminescence (TL) and luminescence decay curves are used to investigate the variation of native defects. The emission colour can be tuned from bluish white to green when Cr3+ doped in Zn2GeO4. This result has guidance for controlling the native emission of self-luminescent material.

Phase Diagram of KxFe2-ySe2-zSz and the Suppression of its Superconducting State by an Fe2-Se=S Tetrahedron Distortion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lei H.; Abeykoon, M.; Bozin, E.S.

2011-09-19

We report structurally tuned superconductivity in a K{sub x}Fe{sub 2-y}Se{sub 2-z}S{sub z} (0 {le} z {le} 2) phase diagram. Superconducting T{sub c} is suppressed as S is incorporated into the lattice, eventually vanishing at 80% of S. The magnetic and conductivity properties can be related to stoichiometry on a poorly occupied Fe1 site and the local environment of a nearly fully occupied Fe2 site. The decreasing T{sub c} coincides with the increasing Fe1 occupancy and the overall increase in Fe stoichiometry from z = 0 to z = 2. Our results indicate that the irregularity of the Fe2-Se/S tetrahedron ismore » an important controlling parameter that can be used to tune the ground state in the new superconductor family.« less

Phase Diagram of K x Fe 2 - y Se 2 - z S z and the Suppression of its Superconducting State by an Fe 2 - Se / S Tetrahedron Distortion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lei, Hechang; Abeykoon, Milinda; Bozin, Emil S.

2011-09-01

We report structurally tuned superconductivity in a K x Fe 2 - y Se 2 - z S z ( 0 ≤ z ≤ 2 ) phase diagram. Superconducting T c is suppressed as S is incorporated into the lattice, eventually vanishing at 80% of S. The magnetic and conductivity properties can be related to stoichiometry on a poorly occupied Fe1 site and the local environment of a nearly fully occupied Fe2 site. The decreasing T c coincides with the increasing Fe1 occupancy and the overall increase in Fe stoichiometry from z = 0 to z = 2 . Ourmore » results indicate that the irregularity of the Fe 2 - Se / S tetrahedron is an important controlling parameter that can be used to tune the ground state in the new superconductor family.« less

Phase Diagram of KxFe2-ySe2-zSz and the Suppression of its Superconducting State by an Fe2-Se/S Tetrahedron Distortion

DOE Office of Scientific and Technical Information (OSTI.GOV)

H Lei; M Abeykoon; E Bozin

2011-12-31

We report structurally tuned superconductivity in a K{sub x}Fe{sub 2-y}Se{sub 2-z}S{sub z} (0 {le} z {le} 2) phase diagram. Superconducting T{sub c} is suppressed as S is incorporated into the lattice, eventually vanishing at 80% of S. The magnetic and conductivity properties can be related to stoichiometry on a poorly occupied Fe1 site and the local environment of a nearly fully occupied Fe2 site. The decreasing T{sub c} coincides with the increasing Fe1 occupancy and the overall increase in Fe stoichiometry from z = 0 to z = 2. Our results indicate that the irregularity of the Fe2-Se/S tetrahedron ismore » an important controlling parameter that can be used to tune the ground state in the new superconductor family.« less

Target surface finding using 3D SAR data

NASA Astrophysics Data System (ADS)

Ruiter, Jason R.; Burns, Joseph W.; Subotic, Nikola S.

2005-05-01

Methods of generating more literal, easily interpretable imagery from 3-D SAR data are being studied to provide all weather, near-visual target identification and/or scene interpretation. One method of approaching this problem is to automatically generate shape-based geometric renderings from the SAR data. In this paper we describe the application of the Marching Tetrahedrons surface finding algorithm to 3-D SAR data. The Marching Tetrahedrons algorithm finds a surface through the 3-D data cube, which provides a recognizable representation of the target surface. This algorithm was applied to the public-release X-patch simulations of a backhoe, which provided densely sampled 3-D SAR data sets. The performance of the algorithm to noise and spatial resolution were explored. Surface renderings were readily recognizable over a range of spatial resolution, and maintained their fidelity even under relatively low Signal-to-Noise Ratio (SNR) conditions.

Effect of Al/Ga substitution on the structural and luminescence properties of Y3(Al1-xGax)5O12: Ce3+ phosphors

NASA Astrophysics Data System (ADS)

Fu, Sheng; Tan, Jin; Bai, Xin; Yang, Shanjie; You, Lei; Du, Zhengkang

2018-01-01

As candidates for display and lighting materials, a series of gallium-substituted cerium-doped yttrium aluminum garnet (Y3(GaxAl1-x)5O12: Ce3+) phosphors were synthesized by high temperature solid-state reaction. The phases, morphology, luminescence spectra and thermal stability of the phosphors were investigated. The volatilization of Ga2O3 induces the constituents out of stoichiometric ratio and different impurities in the system. The excitation and emission spectra occur red shift (339 nm - 351 nm) and blue shift (465 nm - 437 nm), and blue shift (541 nm - 517 nm), respectively. The spectra have no further blue shift and the luminescence intensity decrease with x over 0.4. Combining crystal structure with PL spectrum, the distortion of dodecahedron and crystal field splitting of 5d level of Ce3+ are influenced by Ga3+ in octahedral coordination polyhedron rather than tetrahedron. The crystalline perfection and Ga3+ occupying the tetrahedron induce less garnet phase formation, more impurities and the 5d level located in the conductive bands, thus accounting for the x = 0.4 turning points of the PL and PLE intensity. Based on the thermal quenching and CIE, the Y3(GaxAl1-x)5O12: Ce3+0.06 phosphors have great potential for use on the w-LED.

Anisotropic Exchange within Decoupled Tetrahedra in the Quantum Breathing Pyrochlore Ba 3 Yb 2 Zn 5 O 11

DOE PAGES

Rau, J. G.; Wu, L. S.; May, A. F.; ...

2016-06-24

Tmore » he low energy spin excitation spectrum of the breathing pyrochlore Ba 3 Yb 2 Zn 5 O 11 has been investigated with inelastic neutron scattering. Several nearly resolution limited modes with no observable dispersion are observed at 250 mK while, at elevated temperatures, transitions between excited levels become visible. o gain deeper insight, a theoretical model of isolated Yb 3+ tetrahedra parametrized by four anisotropic exchange constants is constructed. he model reproduces the inelastic neutron scattering data, specific heat, and magnetic susceptibility with high fidelity. he fitted exchange parameters reveal a Heisenberg antiferromagnet with a very large Dzyaloshinskii-Moriya interaction. Ultimately, using this model, we predict the appearance of an unusual octupolar paramagnet at low temperatures and speculate on the development of inter-tetrahedron correlations.« less

Building complex simulations rapidly using MATRIX(x): The Space Station redesign

NASA Technical Reports Server (NTRS)

Carrington, C. K.

1994-01-01

MSFC's quick response to the Space Station redesign effort last year required the development of a computer simulation to model the attitude and station-keeping dynamics of a complex body with rotating solar arrays in orbit around the Earth. The simulation was written using a rapid-prototyping graphical simulation and design tool called MATRIX(x) and provided the capability to quickly remodel complex configuration changes by icon manipulation using a mouse. The simulation determines time-dependent inertia properties, and models forces and torques from gravity-gradient, solar radiation, and aerodynamic disturbances. Surface models are easily built from a selection of beams, plates, tetrahedrons, and cylinders. An optimization scheme was written to determine the torque equilibrium attitudes that balance gravity-gradient and aerodynamic torques over an orbit, and propellant-usage estimates were determined. The simulation has been adapted to model the attitude dynamics for small spacecraft.

A tetrahedron beam computed tomography benchtop system with a multiple pixel field emission x-ray tube.

PubMed

Xu, Xiaochao; Kim, Joshua; Laganis, Philip; Schulze, Derek; Liang, Yongguang; Zhang, Tiezhi

2011-10-01

To demonstrate the feasibility of Tetrahedron Beam Computed Tomography (TBCT) using a carbon nanotube (CNT) multiple pixel field emission x-ray (MPFEX) tube. A multiple pixel x-ray source facilitates the creation of novel x-ray imaging modalities. In a previous publication, the authors proposed a Tetrahedron Beam Computed Tomography (TBCT) imaging system which comprises a linear source array and a linear detector array that are orthogonal to each other. TBCT is expected to reduce scatter compared with Cone Beam Computed Tomography (CBCT) and to have better detector performance. Therefore, it may produce improved image quality for image guided radiotherapy. In this study, a TBCT benchtop system has been developed with an MPFEX tube. The tube has 75 CNT cold cathodes, which generate 75 x-ray focal spots on an elongated anode, and has 4 mm pixel spacing. An in-house-developed, 5-row CT detector array using silicon photodiodes and CdWO(4) scintillators was employed in the system. Hardware and software were developed for tube control and detector data acquisition. The raw data were preprocessed for beam hardening and detector response linearity and were reconstructed with an FDK-based image reconstruction algorithm. The focal spots were measured at about 1 × 2 mm(2) using a star phantom. Each cathode generates around 3 mA cathode current with 2190 V gate voltage. The benchtop system is able to perform TBCT scans with a prolonged scanning time. Images of a commercial CT phantom were successfully acquired. A prototype system was developed, and preliminary phantom images were successfully acquired. MPFEX is a promising x-ray source for TBCT. Further improvement of tube output is needed in order for it to be used in clinical TBCT systems.

Real-time simulation of soft tissue deformation and electrocautery procedures in laparoscopic rectal cancer radical surgery.

PubMed

Sui, Yuan; Pan, Jun J; Qin, Hong; Liu, Hao; Lu, Yun

2017-12-01

Laparoscopic surgery (LS), also referred to as minimally invasive surgery, is a modern surgical technique which is widely applied. The fulcrum effect makes LS a non-intuitive motor skill with a steep learning curve. A hybrid model of tetrahedrons and a multi-layer triangular mesh are constructed to simulate the deformable behavior of the rectum and surrounding tissues in the Position-Based Dynamics (PBD) framework. A heat-conduction based electric-burn technique is employed to simulate the electrocautery procedure. The simulator has been applied for laparoscopic rectum cancer surgery training. From the experimental results, trainees can operate in real time with high degrees of stability and fidelity. A preliminary study was performed to evaluate the realism and usefulness. This prototype simulator has been tested and verified by colorectal surgeons through a pilot study. They believed both the visual and the haptic performance of the simulation are realistic and helpful to enhance laparoscopic skills. Copyright © 2017 John Wiley & Sons, Ltd.

The dynamical environment of asteroid 21 Lutetia according to different internal models

NASA Astrophysics Data System (ADS)

Aljbaae, S.; Chanut, T. G. G.; Carruba, V.; Souchay, J.; Prado, A. F. B. A.; Amarante, A.

2017-01-01

One of the most accurate models currently used to represent the gravity field of irregular bodies is the polyhedral approach. In this model, the mass of the body is assumed to be homogeneous, which may not be true for a real object. The main goal of the this paper is to study the dynamical effects induced by three different internal structures (uniform, three- and four-layered) of asteroid (21) Lutetia, an object that recent results from space probe suggest being at least partially differentiated. The Mascon gravity approach used in the this work consists of dividing each tetrahedron into eight parts to calculate the gravitational field around the asteroid. The zero-velocity curves show that the greatest displacement of the equilibrium points occurs in the position of the E4 point for the four-layered structure and the smallest one occurs in the position of the E3 point for the three-layered structure. Moreover, stability against impact shows that the planar limit gets slightly closer to the body with the four-layered structure. We then investigated the stability of orbital motion in the equatorial plane of (21) Lutetia and propose numerical stability criteria to map the region of stable motions. Layered structures could stabilize orbits that were unstable in the homogeneous model.

A Fractal Excursion.

ERIC Educational Resources Information Center

Camp, Dane R.

1991-01-01

After introducing the two-dimensional Koch curve, which is generated by simple recursions on an equilateral triangle, the process is extended to three dimensions with simple recursions on a regular tetrahedron. Included, for both fractal sequences, are iterative formulae, illustrations of the first several iterations, and a sample PASCAL program.…

A platonic solid templating Archimedean solid: an unprecedented nanometre-sized Ag37 cluster

NASA Astrophysics Data System (ADS)

Li, Xiao-Yu; Su, Hai-Feng; Yu, Kai; Tan, Yuan-Zhi; Wang, Xing-Po; Zhao, Ya-Qin; Sun, Di; Zheng, Lan-Sun

2015-04-01

The spontaneous formation of discrete spherical nanosized molecules is prevalent in nature, but the authentic structural mimicry of such highly symmetric polyhedra from edge sharing of regular polygons has remained elusive. Here we present a novel ball-shaped {(HNEt3)[Ag37S4(SC6H4tBu)24(CF3COO)6(H2O)12]} cluster (1) that is assembled via a one-pot process from polymeric {(HNEt3)2[Ag10(SC6H4tBu)12]}n and CF3COOAg. Single crystal X-ray analysis confirmed that 1 is a Td symmetric spherical molecule with a [Ag36(SC6H4tBu)24] anion shell enwrapping a AgS4 tetrahedron. The shell topology of 1 belongs to one of 13 Archimedean solids, a truncated tetrahedron with four edge-shared hexagons and trigons, which are supported by a AgS4 Platonic solid in the core. Interestingly, the cluster emits green luminescence centered at 515 nm at room temperature. Our investigations have provided a promising synthetic protocol for a high-nuclearity silver cluster based on underlying geometrical principles.The spontaneous formation of discrete spherical nanosized molecules is prevalent in nature, but the authentic structural mimicry of such highly symmetric polyhedra from edge sharing of regular polygons has remained elusive. Here we present a novel ball-shaped {(HNEt3)[Ag37S4(SC6H4tBu)24(CF3COO)6(H2O)12]} cluster (1) that is assembled via a one-pot process from polymeric {(HNEt3)2[Ag10(SC6H4tBu)12]}n and CF3COOAg. Single crystal X-ray analysis confirmed that 1 is a Td symmetric spherical molecule with a [Ag36(SC6H4tBu)24] anion shell enwrapping a AgS4 tetrahedron. The shell topology of 1 belongs to one of 13 Archimedean solids, a truncated tetrahedron with four edge-shared hexagons and trigons, which are supported by a AgS4 Platonic solid in the core. Interestingly, the cluster emits green luminescence centered at 515 nm at room temperature. Our investigations have provided a promising synthetic protocol for a high-nuclearity silver cluster based on underlying geometrical principles. Electronic supplementary information (ESI) available: detailed synthesis procedure, tables, crystal data in CIF files, IR data, TGA results and powder X-ray diffractogram for 1. CCDC 1042228. See DOI: 10.1039/c5nr01222h

An XPS study on the chemical bond structure at the interface between SiO{sub x}N{sub y} and N doped polyethylene terephthalate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ding Wanyu; Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Ministry of Education, Dalian University of Technology, Dalian 116024; Li Li

2013-03-14

The super-thin silicon oxynitride (SiO{sub x}N{sub y}) films were deposited onto the N doped polyethylene terephthalate (PET) surface. Varying the N doping parameters, the different chemical bond structures were obtained at the interface between the SiO{sub x}N{sub y} film and the PET surface. X-ray photoelectron spectra results showed that at the initial stage of SiO{sub x}N{sub y} film growth, the C=N bonds could be broken and C-N-Si crosslink bonds could be formed at the interface of SiO{sub x}N{sub y}/PET, which C=N bonds could be formed onto the PET surface during the N doping process. At these positions, the SiO{sub x}N{submore » y} film could be crosslinked well onto the PET surface. Meanwhile, the doped N could crosslink the [SiO{sub 4}] and [SiN{sub 4}] tetrahedrons, which could easily form the dense layer structure at the initial stage of SiO{sub x}N{sub y} film growth, instead of the ring and/or chain structures of [SiO{sub 4}] tetrahedrons crosslinked by O. Finally, from the point of applying SiO{sub x}N{sub y}/PET complex as the substrate, the present work reveals a simple way to crosslink them, as well as the crosslink model and physicochemical mechanism happened at the interface of complex.« less

Charge and spin correlations in the monopole liquid

NASA Astrophysics Data System (ADS)

Slobinsky, D.; Baglietto, G.; Borzi, R. A.

2018-05-01

A monopole liquid is a spin system with a high density of magnetic charges but no magnetic-charge order. We study such a liquid over an Ising pyrochlore lattice, where a single topological charge or monopole sits in each tetrahedron. Restricting the study to the case with no magnetic field applied we show that, in spite of the liquidlike correlations between charges imposed by construction constraints, the spins are uncorrelated like in a perfect paramagnet. We calculate a massive residual entropy for this phase (ln(2 )/2 , a result which is exact in the thermodynamic limit), implying a free Ising-like variable per tetrahedron. After defining a simple model Hamiltonian for this system (the balanced monopole liquid) we study its thermodynamics. Surprisingly, this monopole liquid remains a perfect paramagnet at all temperatures. Thermal disorder can then be simply and quantitatively interpreted as single charge dilution, by the excitation of neutral sites and double monopoles. The addition of the usual nearest neighbors interactions favoring neutral `2in-2out' excitations as a perturbation maintains the same ground state but induces short-range (topological) order by thermal disorder. While it decreases charge-charge correlations, pair spin correlations—resembling those in spin ice—appear on increasing temperature. This helps us to see in another light the dipolarlike correlations present in spin ices at unexpectedly high temperatures. On the other side, favoring double excitations strengthens the charges short range order and its associated spin correlations. Finally, we discuss how the monopole liquid can be related to other systems and materials where different phases of monopole matter have been observed.

Aerobic oxidation of alcohols in visible light on Pd-grafted Ti ...

EPA Pesticide Factsheets

The titanium cluster with the reduced band gap has been synthesized having the palladium nanoparticles over the surface, which not only binds to the atmospheric oxygen but also catalyzes the oxidation of alcohols under visible light. Prepared as an invited article for submission to the Elsevier journal, Tetrahedron.

Melting Behavior of a Model Molecular Crystalline GeI4

NASA Astrophysics Data System (ADS)

Fuchizaki, Kazuhiro; Asano, Yuta

2015-06-01

A model molecular crystalline GeI4 was examined using molecular dynamics simulation. The model was constructed in such a way that rigid tetrahedral molecules interact with each other via Lennard-Jones potentials whose centers are located at the vertices of a tetrahedron. Because no other interaction that can "soften" the intermolecular interaction was introduced, the melting curve of the model crystalline material does not exhibit the anomaly that was found for the real substance. However, the current investigation is useful in that it could settle the upper bound of pressure below which the model can predict properties of the molecular liquid. Moreover, singularity-free nature of the melting curve allowed us to analytically treat the melting curve in the light of the Kumari-Dass-Kechin equation. As a result, we could definitely conclude that the well-known Simon equation for the melting curve is merely an approximate expression. The condition for the validity of Simon's equation was identified.

Cattaneo-Christov based study of {TiO}_2 -CuO/EG Casson hybrid nanofluid flow over a stretching surface with entropy generation

NASA Astrophysics Data System (ADS)

Jamshed, Wasim; Aziz, Asim

2018-06-01

In the present research, a simplified mathematical model is presented to study the heat transfer and entropy generation analysis of thermal system containing hybrid nanofluid. Nanofluid occupies the space over an infinite horizontal surface and the flow is induced by the non-linear stretching of surface. A uniform transverse magnetic field, Cattaneo-Christov heat flux model and thermal radiation effects are also included in the present study. The similarity technique is employed to reduce the governing non-linear partial differential equations to a set of ordinary differential equation. Keller Box numerical scheme is then used to approximate the solutions for the thermal analysis. Results are presented for conventional copper oxide-ethylene glycol (CuO-EG) and hybrid titanium-copper oxide/ethylene glycol ({TiO}_2 -CuO/EG) nanofluids. The spherical, hexahedron, tetrahedron, cylindrical, and lamina-shaped nanoparticles are considered in the present analysis. The significant findings of the study is the enhanced heat transfer capability of hybrid nanofluids over the conventional nanofluids, greatest heat transfer rate for the smallest value of the shape factor parameter and the increase in Reynolds number and Brinkman number increases the overall entropy of the system.

The Biochemistry Tetrahedron and the Development of the Taxonomy of Biochemistry External Representations (TOBER)

ERIC Educational Resources Information Center

Towns, Marcy H.; Raker, Jeffrey R.; Becker, Nicole; Harle, Marissa; Sutcliffe, Jonathan

2012-01-01

Visual literacy, the ability to interpret and create external representations (ERs), is essential to success in biochemistry. Studies have been conducted that describe students' abilities to use and interpret specific types of ERs. However, a framework for describing ERs derived through a naturalistic inquiry of biochemistry classrooms has not…

A Disposable Cage for Obtaining Individual Eggs of the Elm Spanworm

Treesearch

A.T. Drooz

1969-01-01

A waxed paper cage in the shape of a paper coffee creamer (tetrahedron) is easy to make, inexpensive, and ideal for collecting individual eggs or small groups of eggs from the egg-mass depositing elm spanworm. The moths and eggs can be readily observed through the translucent waxed paper.

Flying High with the Bird Tetrahedron

ERIC Educational Resources Information Center

Gjovik, Oistein

2012-01-01

This article presents an origami activity which can lead to rich tasks in several branches of mathematics. This activity is a good first step for preservice teachers to get to know one another, start talking to one another, and start discussing mathematics. It can also show them how mathematics teaching and learning have changed to a more…

Evolution of short- and medium-range order in the melt-quenching amorphization of Ge 2 Sb 2 Te 5

DOE PAGES

Qiao, Chong; Guo, Y. R.; Dong, F.; ...

2018-01-01

Five structures (a tetrahedron and 3-, 4-, 5- and 6-fold octahedrons) are shown in the upper panel of the figure. Figures in the lower panel show the fractions of the five structures in Ge- and Sb-centered clusters with temperature.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sornadurai, D.; Ravindran, T. R.; Paul, V. Thomas

Synthesis parameters are optimized in order to grow single crystals of multiferroic BiFeO{sub 3}. 2 to 3 mm size pyramid (tetrahedron) shaped single crystals were successfully obtained by solvothermal method. Scanning electron microscopy with EDAX confirmed the phase formation. Raman scattering spectra of bulk BiFeO3 single crystals have been measured which match well with reported spectra.

Triangles: Shapes in Math, Science and Nature.

ERIC Educational Resources Information Center

Ross, Catherine Sheldrick

This book examines everything having to do with the triangle. It begins with a basic definition of the triangle and continues with discussions on tetrahedrons, triangular prisms, and pyramid shapes. Some ideas addressed include how triangles are used to measure heights and distances, the importance of triangles to builders, Alexander Graham Bell's…

The Volume of a Stretched Tetrahedron; The Easy Way?

ERIC Educational Resources Information Center

Griffiths, Martin

2015-01-01

We consider here a number of ideas for the classroom or lecture theatre associated with the mensuration of solids. In particular, the volumes of various tetrahedra are obtained in an indirect manner (by way of prisms and square-based pyramids). This activity develops problem-solving skills, spatial visualization and a from-first-principles…

Roles of Bi, M and VO{sub 4} tetrahedron in photocatalytic properties of novel Bi{sub 0.5}M{sub 0.5}VO{sub 4} (M=La, Eu, Sm and Y) solid solutions for overall water splitting

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu Hui; Research Center for Combustion and Environment Technology, Shanghai Jiao Tong University, shanghai 200240; Faculty of Engineering Sciences, Kyushu University, Fukuoka 816-8580

2012-02-15

Novel Bi{sub 0.5}M{sub 0.5}VO{sub 4} (BMV; M=La, Eu, Sm and Y) solid solutions were prepared and studied in this paper. All the samples were proved to produce H{sub 2} and O{sub 2} simultaneously from pure water under the irradiation of UV light. M-O bond lengths were proved to increase with M cations by refining cell parameters and atomic positions. Besides, band gaps, energy gaps and photocatalytic activities of BMV also changed with M cations. Both of M-O and V-O bond lengths were suggested to account for this phenomenon. Inactive A{sub 0.5}Y{sub 0.5}VO{sub 4} (A=La, Ce) for water splitting proved incorporationmore » of Bi rather than distortion of VO{sub 4} tetrahedron was a critical factor for improving efficiency of overall water splitting by facilitating the generation of electron and hole with lighter effective masses. Replacement of Bi by M cations not only gave indirect effect on band structure but also raised position of conduction band minimum to meet requirement of H{sub 2} production. - Graphical abstract: Novel Bi{sub 0.5}M{sub 0.5}VO{sub 4} (M=La, Eu, Sm and Y) solid solutions showed the high and stable photocatalytic activities for overall water splitting with their crystal radii of M elements. Highlights: Black-Right-Pointing-Pointer BMV solid solutions were novel highly efficient V-based photocatalysts for overall water splitting. Black-Right-Pointing-Pointer Photocatalytic activity of BMV solid solution related to the effective ionic radii of M cations. Black-Right-Pointing-Pointer Incorporation of Bi is one of key factors for the highly efficient activity of BMV solid solution. Black-Right-Pointing-Pointer Incorporation of Y is dispensable for H{sub 2} production.« less

A tetrahedron beam computed tomography benchtop system with a multiple pixel field emission x-ray tube

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, Xiaochao; Kim, Joshua; Laganis, Philip

2011-10-15

Purpose: To demonstrate the feasibility of Tetrahedron Beam Computed Tomography (TBCT) using a carbon nanotube (CNT) multiple pixel field emission x-ray (MPFEX) tube. Methods: A multiple pixel x-ray source facilitates the creation of novel x-ray imaging modalities. In a previous publication, the authors proposed a Tetrahedron Beam Computed Tomography (TBCT) imaging system which comprises a linear source array and a linear detector array that are orthogonal to each other. TBCT is expected to reduce scatter compared with Cone Beam Computed Tomography (CBCT) and to have better detector performance. Therefore, it may produce improved image quality for image guided radiotherapy. Inmore » this study, a TBCT benchtop system has been developed with an MPFEX tube. The tube has 75 CNT cold cathodes, which generate 75 x-ray focal spots on an elongated anode, and has 4 mm pixel spacing. An in-house-developed, 5-row CT detector array using silicon photodiodes and CdWO{sub 4} scintillators was employed in the system. Hardware and software were developed for tube control and detector data acquisition. The raw data were preprocessed for beam hardening and detector response linearity and were reconstructed with an FDK-based image reconstruction algorithm. Results: The focal spots were measured at about 1 x 2 mm{sup 2} using a star phantom. Each cathode generates around 3 mA cathode current with 2190 V gate voltage. The benchtop system is able to perform TBCT scans with a prolonged scanning time. Images of a commercial CT phantom were successfully acquired. Conclusions: A prototype system was developed, and preliminary phantom images were successfully acquired. MPFEX is a promising x-ray source for TBCT. Further improvement of tube output is needed in order for it to be used in clinical TBCT systems.« less

Defragged Binary I Ching Genetic Code Chromosomes Compared to Nirenberg’s and Transformed into Rotating 2D Circles and Squares and into a 3D 100% Symmetrical Tetrahedron Coupled to a Functional One to Discern Start From Non-Start Methionines through a Stella Octangula

PubMed Central

Castro-Chavez, Fernando

2012-01-01

Background Three binary representations of the genetic code according to the ancient I Ching of Fu-Xi will be presented, depending on their defragging capabilities by pairing based on three biochemical properties of the nucleic acids: H-bonds, Purine/Pyrimidine rings, and the Keto-enol/Amino-imino tautomerism, yielding the last pair a 32/32 single-strand self-annealed genetic code and I Ching tables. Methods Our working tool is the ancient binary I Ching's resulting genetic code chromosomes defragged by vertical and by horizontal pairing, reverse engineered into non-binaries of 2D rotating 4×4×4 circles and 8×8 squares and into one 3D 100% symmetrical 16×4 tetrahedron coupled to a functional tetrahedron with apical signaling and central hydrophobicity (codon formula: 4[1(1)+1(3)+1(4)+4(2)]; 5:5, 6:6 in man) forming a stella octangula, and compared to Nirenberg's 16×4 codon table (1965) pairing the first two nucleotides of the 64 codons in axis y. Results One horizontal and one vertical defragging had the start Met at the center. Two, both horizontal and vertical pairings produced two pairs of 2×8×4 genetic code chromosomes naturally arranged (M and I), rearranged by semi-introversion of central purines or pyrimidines (M' and I') and by clustering hydrophobic amino acids; their quasi-identity was disrupted by amino acids with odd codons (Met and Tyr pairing to Ile and TGA Stop); in all instances, the 64-grid 90° rotational ability was restored. Conclusions We defragged three I Ching representations of the genetic code while emphasizing Nirenberg's historical finding. The synthetic genetic code chromosomes obtained reflect the protective strategy of enzymes with a similar function, having both humans and mammals a biased G-C dominance of three H-bonds in the third nucleotide of their most used codons per amino acid, as seen in one chromosome of the i, M and M' genetic codes, while a two H-bond A-T dominance was found in their complementary chromosome, as seen in invertebrates and plants. The reverse engineering of chromosome I' into 2D rotating circles and squares was undertaken, yielding a 100% symmetrical 3D geometry which was coupled to a previously obtained genetic code tetrahedron in order to differentiate the start methionine from the methionine that is acting as a codifying non-start codon. PMID:23431415

Atomistic simulation study of influence of Al2O3-Al interface on dislocation interaction and prismatic loop formation during nano-indentation on Al2O3-coated aluminum.

PubMed

Mishra, Srishti; Meraj, Md; Pal, Snehanshu

2018-06-19

A large-scale molecular dynamics (MD) simulation of nano-indentation was carried out to provide insight into the influence of the Al-Al 2 O 3 interface on dislocation evolution and deformation behavior of Al substrate coated with Al 2 O 3 thin film. Adaptive common neighbor analysis (a-CNA), centro-symmetry parameter (CSP) estimation, and dislocation extraction algorithm (DXA) were implemented to represent structural evolution during nano-indentation deformation. The absence of elastic regime was observed in the P-h curve for this simulated nano-indentation test of Al 2 O 3 thin film coated Al specimen. The displacement of oxygen atoms from Al 2 O 3 to Al partly through the interface greatly influences the plastic deformation behavior of the specimen during nano-indentation. Prismatic dislocation loops, which are formed due to pinning of Shockley partials (1/6 < 112>) by Stair-rod (1/6 < 110>) and Hirth dislocation (1/3 < 001>), were observed in all cases studied in this work. Pile-up of atoms was also observed and the extent of the pile-up was found to vary with the test temperature. A distorted stacking fault tetrahedron (SFT) is formed when a nano-indentation test is carried out at 100 K. The presence of a prismatic dislocation loop, SFT and dislocation forest caused strain hardening and, consequently, there is an increase in hardness as indentation depth increases. Graphical abstract Figure illustrates nano-indentation model set up along with load vs. depth curve and distorted stacking fault tetrahedron.

An Electrochemical and Infrared Study of Chloranil in n-Butylpyridinium Chloride: Aluminum Chloride Ionic Liquid.

DTIC Science & Technology

1982-06-01

Chem. Soc., 4540 (1962). 32. G. B. Ansell , P. R. Hammond, S. V. Hering and P. Corradini, Tetrahedron, 25, 2549 (1969). 33. L. G. Boxall, H. L. Jones and...Rill, New Jersey 07974 1 Materials Division, Research 6 Technology Deoartment Dr. Adam Weller Naval Surface Weapons Center Bell Laboratories White

Dynamic and Interactive Mathematics Learning Environments: Opportunities and Challenges for Future Research

ERIC Educational Resources Information Center

Olive, John

2013-01-01

New networking and social interaction technologies offer new media for learning and teaching both inside and outside the classroom. How and what kind of learning may take place in these new media is the main focus of this paper. An integrative theoretical framework for investigating these questions is posed based on the Didactic Tetrahedron (Olive…

Initial Chemical Events in CL-20 Under Extreme Conditions: An Ab Initio Molecular Dynamics Study

DTIC Science & Technology

2006-11-01

M.; Ehara, M.; Toyota , K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E...M.P.; Nissan , R.A.; Vanderah, D.J.; Gilardi, R.D.; George, C. F.; Flippen-Anderson, J. L. Tetrahedron, 1998, 54, 11793- 11812. 27. Okovytyy, S

Ever Fly a Tetrahedron?

ERIC Educational Resources Information Center

King, Kenneth

2004-01-01

Few things capture the spirit of spring like flying a kite. Watching a kite dance and sail across a cloud spotted sky is not only a visually appealing experience it also provides a foundation for studies in science and mathematics. Put simply, a kite is an airfoil surface that flies when the forces of lift and thrust are greater than the forces of…

Mesh morphing for finite element analysis of implant positioning in cementless total hip replacements.

PubMed

Bah, Mamadou T; Nair, Prasanth B; Browne, Martin

2009-12-01

Finite element (FE) analysis of the effect of implant positioning on the performance of cementless total hip replacements (THRs) requires the generation of multiple meshes to account for positioning variability. This process can be labour intensive and time consuming as CAD operations are needed each time a specific orientation is to be analysed. In the present work, a mesh morphing technique is developed to automate the model generation process. The volume mesh of a baseline femur with the implant in a nominal position is deformed as the prosthesis location is varied. A virtual deformation field, obtained by solving a linear elasticity problem with appropriate boundary conditions, is applied. The effectiveness of the technique is evaluated using two metrics: the percentages of morphed elements exceeding an aspect ratio of 20 and an angle of 165 degrees between the adjacent edges of each tetrahedron. Results show that for 100 different implant positions, the first and second metrics never exceed 3% and 3.5%, respectively. To further validate the proposed technique, FE contact analyses are conducted using three selected morphed models to predict the strain distribution in the bone and the implant micromotion under joint and muscle loading. The entire bone strain distribution is well captured and both percentages of bone volume with strain exceeding 0.7% and bone average strains are accurately computed. The results generated from the morphed mesh models correlate well with those for models generated from scratch, increasing confidence in the methodology. This morphing technique forms an accurate and efficient basis for FE based implant orientation and stability analysis of cementless hip replacements.

On the symmetries of integrability

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bellon, M.; Maillard, J.M.; Viallet, C.

1992-06-01

In this paper the authors show that the Yang-Baxter equations for two-dimensional models admit as a group of symmetry the infinite discrete group A{sub 2}{sup (1)}. The existence of this symmetry explains the presence of a spectral parameter in the solutions of the equations. The authors show that similarly, for three-dimensional vertex models and the associated tetrahedron equations, there also exists an infinite discrete group of symmetry. Although generalizing naturally the previous one, it is a much bigger hyperbolic Coxeter group. The authors indicate how this symmetry can help to resolve the Yang-Baxter equations and their higher-dimensional generalizations and initiatemore » the study of three-dimensional vertex models. These symmetries are naturally represented as birational projective transformations. They may preserve non-trivial algebraic varieties, and lead to proper parametrizations of the models, be they integrable or not. The authors mention the relation existing between spin models and the Bose-Messner algebras of algebraic combinatorics. The authors' results also yield the generalization of the condition q{sup n} = 1 so often mentioned in the theory of quantum groups, when no q parameter is available.« less

Deformation analysis of the unified lunar control networks

NASA Astrophysics Data System (ADS)

Iz, H. Bâki; Chen, Yong Qi; King, Bruce Anthony; Ding, Xiaoli; Wu, Chen

2009-12-01

This study compares the latest Unified Lunar Control Network, ULCN 2005, solution with the earlier ULCN 1994 solution at global and local scales. At the global scale, the relative rotation, translation, and deformation (normal strains and shears) parameters between the two networks are estimated as a whole using their colocated station Cartesian coordinate differences. At the local scale, the network station coordinate differences are examined in local topocentric coordinate systems whose origins are located at the geometric center of quadrangles and tetrahedrons. This study identified that the omission of the topography in the old ULCN solutions shifted the geometric center of the lunar figure up to 5 km in the lunar equatorial plane and induced a few hundred-meter level global rotations of the ULCN 1994 reference frame with respect to ULCN 2005. The displacements between the old and new control networks are less than ± 2 km on the average at the local scale, which behave like translations, caused by the omission of lunar topography in the earlier solution. The contribution of local rigid body rotations and dilatational and compressional components to the local displacements are approximately ± 100 m for a quadrangle/tetrahedron of an average side length of 10 km.

Evidence of phase transition in Nd3+ doped phosphate glass determined by thermal lens spectrometry.

PubMed

Andrade, Acácio A; Lourenço, Sidney A; Pilla, Viviane; Silva, Anielle C Almeida; Dantas, Noelio O

2014-01-28

Thermal lens spectroscopy (TLS), differential scanning calorimetry (DSC) and Fourier transform infrared (FTIR) techniques were applied to the thermo-optical property analysis of a new phosphate glass matrix PANK with nominal composition 40P2O5·20Al2O3·35Na2O·5K2O (mol%), doped with different Nd(3+) compositions. This glass system, synthesized by the fusion protocol, presents high transparency from UV to the near infrared, excellent thermo-optical properties at room temperature and high fluorescence quantum efficiency. Thermal lens phase shift parameters, thermal diffusivity and the DSC signal present pronounced changes at about 61 °C for the PANK glass system. This anomalous behavior was associated with a phase transition in the nanostructured glass materials. The FTIR signal confirms the presence of isolated PO4 tetrahedron groups connected to different cations in PANK glass. As a main result, our experimental data suggest that these tetrahedron groups present a structural phase transition, paraelectric-ferroelectric phase transition, similar to that in potassium dihydrogen phosphate, KH2PO4, nanocrystals and which TLS technique can be used as a sensitive method to investigate changes in the structural level of nanostructured materials.

Edge enhanced growth induced shape transition in the formation of GaN nanowall network

NASA Astrophysics Data System (ADS)

Nayak, Sanjay; Kumar, Rajendra; Shivaprasad, S. M.

2018-01-01

We address the mechanism of early stages of growth and shape transition of the unique nanowall network (NwN) of GaN by experimentally monitoring its morphological evolution and complementing it by first-principles calculations. Using atomic force and scanning electron microscopy, we observe the formation of oval shaped islands at very early stages of the growth which later transformed into tetrahedron shaped (3 faced pyramid) islands. These tetrahedron shaped islands further grow anisotropically along their edges of the (20 2 ¯ 1) facets to form the wall-like structure as the growth proceeds. The mechanism of this crystal growth is discussed in light of surface free energies of the different surfaces, adsorption energy, and diffusion barrier of Ga ad-atoms on the (20 2 ¯ 1) facets. By first-principles calculations, we find that the diffusion barrier of ad-atoms reduces with decreasing width of facets and is responsible for the anisotropic growth leading to the formation of NwN. This study suggests that formation of NwN is an archetype example of structure dependent attachment kinetic instability induced shape transition in thin film growth.

Synthesis, crystal structures and luminescence properties of two metal carboxyphosphonates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Chaonan; Feng, Pingjing; Li, Jintang, E-mail: leejt@xmu.edu.cn

2017-05-15

Two metal carboxyphosphonates, [Co{sub 2}(OOCC{sub 5}H{sub 3}NPO{sub 3}){sub 2·}(H{sub 2}O){sub 3}] (Compound1) and Zn{sub 3}[OOCC{sub 6}H{sub 3}CH(OH)PO{sub 3}]{sub 2·}2H{sub 2}O (Compound2) were successfully synthesized under the hydrothermal reactions. In compound 1, two (Co1-NO{sub 5}) octahedra link the (CPO{sub 3}) by sharing the corner, which link the two (Co2-O{sub 6}) octahedra. From a-axis the six clusters form the layer. Each layer is linked through hydrogen bond. In compound 2, the (Zn-O{sub 4}) tetrahedron and (CPO{sub 3}) tetrahedron are corner-shared, which arrange in line. From a-axis, each line forms the columnar. The thermal and luminescence properties of these compounds were investigated. -more » Graphical abstract: The synthesis conditions of the two compounds and the crystal morphology. Compound 1 shows the layer and the compound 2 shows the pillared-layer. - Highlights: • Two new carboxyphosphonate ligands have been prepared. • Using the two ligands, two metal carboxyphosphonates have been synthesized. • The two MOFs may be candidates for fluorescent materials.« less

Modelling the local atomic structure of molybdenum in nuclear waste glasses with ab initio molecular dynamics simulations.

PubMed

Konstantinou, Konstantinos; Sushko, Peter V; Duffy, Dorothy M

2016-09-21

The nature of chemical bonding of molybdenum in high level nuclear waste glasses has been elucidated by ab initio molecular dynamics simulations. Two compositions, (SiO 2 ) 57.5 -(B 2 O 3 ) 10 -(Na 2 O) 15 -(CaO) 15 -(MoO 3 ) 2.5 and (SiO 2 ) 57.3 -(B 2 O 3 ) 20 -(Na 2 O) 6.8 -(Li 2 O) 13.4 -(MoO 3 ) 2.5 , were considered in order to investigate the effect of ionic and covalent components on the glass structure and the formation of the crystallisation precursors (Na 2 MoO 4 and CaMoO 4 ). The coordination environments of Mo cations and the corresponding bond lengths calculated from our model are in excellent agreement with experimental observations. The analysis of the first coordination shell reveals two different types of molybdenum host matrix bonds in the lithium sodium borosilicate glass. Based on the structural data and the bond valence model, we demonstrate that the Mo cation can be found in a redox state and the molybdate tetrahedron can be connected with the borosilicate network in a way that inhibits the formation of crystalline molybdates. These results significantly extend our understanding of bonding in Mo-containing nuclear waste glasses and demonstrate that tailoring the glass composition to specific heavy metal constituents can facilitate incorporation of heavy metals at high concentrations.

A pneumatic cylinder driving polyhedron mobile mechanism

NASA Astrophysics Data System (ADS)

Ding, Wan; Kim, Sung-Chan; Yao, Yan-An

2012-03-01

A novel pneumatic cylinder driving polyhedron mobile mechanism is proposed in this paper. The mechanism is comprised of 5 tetrahedrons which includes a pneumatic cylinder in each edge. It locomotes by rolling and the rolling principle refers to the center of mass (CM) of the mechanism moved out of the supporting area and let it tip over through the controlling of the motion sequence of these cylinders. Firstly, the mathematical model is built to analysis the relation between the configuration and the CM of the mechanism. Then, a binary control strategy is developed to simplify and improve the control of this mobile mechanism. After that, dynamic simulation is performed to testify the analytical validity and feasibility of the rolling gaits. At last, a prototype is fabricated to achieve the rolling successfully to demonstrate the proposed concept.

Lie, Santilli, and nanotechnology: From the elementary particles to the periodic table of the elements

DOE Office of Scientific and Technical Information (OSTI.GOV)

Trell, Erik, E-mail: erik.trell@gmail.com

2014-12-10

Santilli’s revolutionary iso-, geno- and hypermathematics have provided the original straight line Lie groups and algebras with a span and coherence in all dimensions, and thus already at the infinitesimal level an extension in the Cartesian sense, allowing a continuous self-similar cyclical realization of matter from the elementary particle threshold level via the atomic to molecular and visible scale where it meets and marries with modern nanotechnology in the form of an isotropic vector matrix of space-filling octahedron-tetrahedron composition. This is distributed as an electron transition matrix with Bohr shell model stratified signature and is here directly outlining a new,more » centrally coordinated organic composition and chart of the periodic system as specifically exemplified by the noble gases.« less

The site occupation and valence of Mn ions in the crystal lattice of Sr{sub 4}Al{sub 14}O{sub 25} and its deep red emission for high color-rendering white light-emitting diodes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Lei, E-mail: shanggan2009@qq.com; Xue, Shaochan; Chen, Xiuling

2014-12-15

Highlights: • Different valences of Mn ions in Sr{sub 4}Al{sub 14}O{sub 25} were identified using XANES and EPR. • Red luminescence was attributed to Mn{sup 4+} occupying the center of AlO{sub 6} octahedron. • The Mn{sup 3+} incorporated in the center of AlO{sub 4} tetrahedron was non-luminescent. • The bond-valence theory was used to analyze the effective valences of cations. • A white LED device with CRI up to Ra 93.23 was packaged by using the red phosphor. - Abstract: The synthesis and component of red phosphor, Sr{sub 4}Al{sub 14}O{sub 25}: Mn, were optimized for application in white light-emitting diodes.more » The microstructure and morphology were investigated by the X-ray diffraction and scanning electron microscopy. Different valences of Mn ions in Sr{sub 4}Al{sub 14}O{sub 25} were discriminated using the electron paramagnetic resonance and X-ray absorption near-edge structure spectroscopy techniques. The bond-valence theory was used to analyze the effective valences of Sr{sup 2+} and Al{sup 3+} in Sr{sub 4}Al{sub 14}O{sub 25}. As a result, the strong covalence of Al{sup 3+} in the AlO{sub 4} tetrahedron other than in the AlO{sub 6} octahedron is disclosed. The deep red emission is attributed to Mn{sup 4+} occupying the center of AlO{sub 6} octahedron. The mechanism of energy transfer is mainly through dipole–dipole interaction, revealed by the analyses of critical distance and concentration quench. A high color rendering white LED prototype with color-rendering index up to Ra 93.23 packaged by using the red phosphor demonstrates its applicability.« less

Crystal structure refinements of tetragonal (OH,F)-rich spessartine and henritermierite garnets

DOE Office of Scientific and Technical Information (OSTI.GOV)

Antao, Sytle M.; Cruickshank, Laura A.

Cubic garnet (space group Ia\\overline 3 d) has the general formulaX 3Y 2Z 3O 12, whereX,YandZare cation sites. In the tetragonal garnet (space groupI4 1/acd), the corresponding cation sites areX1 andX2,Y, andZ1 andZ2. In both space groups only theYsite is the same. The crystal chemistry of a tetragonal (OH,F)-rich spessartine sample from Tongbei, near Yunxiao, Fujian Province, China, with composition X(Mn 2.82Fe^{2+}_{0.14}Ca 0.04) Σ3 Y{Al 1.95Fe^{3+}_{0.05}} Σ2 Z[(SiO 4) 2.61(O 4H 4) 0.28(F 4) 0.11] Σ3(Sps 94Alm 5Grs 1) was studied with single-crystal X-ray diffraction and space groupI4 1/acd. The deviation of the unit-cell parameters from cubic symmetry is smallmore » [a= 11.64463(1),c= 11.65481 (2) Å,c/a= 1.0009]. Point analyses and back-scattered electron images, obtained by electron-probe microanalysis, indicate a homogeneous composition. TheZ2 site is fully occupied, but theZ1 site contains vacancies. The occupiedZ1 andZ2 sites with Si atoms are surrounded by four O atoms, as in anhydrous cubic garnets. Pairs of split sites are O1 with F11 and O2 with O22. When theZ1 site is vacant, a larger [(O 2H 2)F 2] tetrahedron is formed by two OH and two F anions in the O22 and F11 sites, respectively. This [(O 2H 2)F 2] tetrahedron is similar to the O 4H 4tetrahedron in hydrogarnets. These results indicate ^{X}{{\\rm Mn}^ {2+}_{3}}\\,^{Y}{\\rm Al}_{2}^{Z}[({\\rm SiO}_{4})_{2}({\\rm O}_{2}{\\rm H}_{2})_{0.5}({\\rm F}_{2})_{0.5}]_{\\Sigma3} as a possible end member, which is yet unknown. The H atom that is bonded to the O22 site is not located because of the small number of OH groups. In contrast, tetragonal henritermierite, ideally ^{X}{\\rm Ca}_{3}\\,^{Y}{\\rm Mn}^{3+}_{2}\\,^{Z}[({\\rm SiO}_{4})_{2}({\\rm O}_{4}{\\rm H}_{4})_1]_{\\Sigma3}, has a vacantZ2 site that contains the O 4H 4tetrahedron. The H atom is bonded to an O3 atom [O3—H3 = 0.73 (2) Å]. Because of O2—Mn 3+—O2 Jahn–Teller elongation of the Mn 3+O 6octahedron, a weak hydrogen bond is formed to the under-bonded O2 atom. This causes a large deviation from cubic symmetry (c/a= 0.9534).« less

Transition of Blast Furnace Slag from Silicate-Based to Aluminate-Based: Structure Evolution by Molecular Dynamics Simulation and Raman Spectroscopy

NASA Astrophysics Data System (ADS)

Liang, Dong; Yan, Zhiming; Lv, Xuewei; Zhang, Jie; Bai, Chenguang

2017-02-01

To determine the effect of Al2O3 content and Al2O3/SiO2 mass ratio on the structure of molten aluminosilicate systems, CaO-SiO2-Al2O3-MgO-TiO2 systems were investigated by conducting molecular dynamics (MD) simulation and Raman spectroscopy. The capabilities of different elements to attract O on the basis of bond length are ranked as follows: Si > Al > Ca. The CNSi-O (approximately 4) and the average CNAl-O (approximately 4.09) demonstrate that the [AlO4] tetrahedron is not as stable as the [SiO4] tetrahedron and that some highly coordinated Al units exist in the slags. Non-bridging oxygen prefers to be coordinated with Si, and Al tends to be localized in polymerized environments as a network intermediate phase. In addition, Ca2+ is more energetically active than Mg2+ as the charge compensation ion. MD results and Raman analysis show that an increase in Al2O3 content complicates the structure at a fixed CaO/SiO2 ratio. In addition, the viscosity of the sample may increase with increasing Al2O3 content but is also influenced by polymerization strength. The substitution of Al2O3 for SiO2 simplifies the structure of the slag at a fixed CaO concentration when Al2O3/SiO2 is less than 0.92, as indicated by the (Q4 + Q3)/(Q2 + Q1) ratio of Al and the structure complexity. The results of MD and Raman analysis agree with those of viscosity measurement.

Modelling the sulfate capacity of simulated radioactive waste borosilicate glasses

DOE PAGES

Bingham, Paul A.; Vaishnav, Shuchi; Forder, Sue D.; ...

2016-11-10

In this paper, the capacity of simulated high-level radioactive waste borosilicate glasses to incorporate sulfate has been studied as a function of glass composition. Combined Raman, 57Fe Mössbauer and literature evidence supports the attribution of coordination numbers and oxidation states of constituent cations for the purposes of modelling, and results confirm the validity of correlating sulfate incorporation in multicomponent borosilicate radioactive waste glasses with different models. A strong compositional dependency is observed and this can be described by an inverse linear relationship between incorporated sulfate (mol% SO 4 2-) and total cation field strength index of the glass, Σ(z/a 2),more » with a high goodness-of-fit (R 2 ≈ 0.950). Similar relationships are also obtained if theoretical optical basicity, Λ th (R 2 ≈ 0.930) or non-bridging oxygen per tetrahedron ratio, NBO/T (R 2 ≈ 0.919), are used. Finally, results support the application of these models, and in particular Σ(z/a 2), as predictive tools to aid the development of new glass compositions with enhanced sulfate capacities.« less

Synthesis, characterization and modelling of zinc and silicate co-substituted hydroxyapatite

PubMed Central

Friederichs, Robert J.; Chappell, Helen F.; Shepherd, David V.; Best, Serena M.

2015-01-01

Experimental chemistry and atomic modelling studies were performed here to investigate a novel ionic co-substitution in hydroxyapatite (HA). Zinc, silicate co-substituted HA (ZnSiHA) remained phase pure after heating to 1100°C with Zn and Si amounts of 0.6 wt% and 1.2 wt%, respectively. Unique lattice expansions in ZnSiHA, silicate Fourier transform infrared peaks and changes to the hydroxyl IR stretching region suggested Zn and silicate co-substitution in ZnSiHA. Zn and silicate insertion into HA was modelled using density functional theory (DFT). Different scenarios were considered where Zn substituted for different calcium sites or at a 2b site along the c-axis, which was suspected in singly substituted ZnHA. The most energetically favourable site in ZnSiHA was Zn positioned at a previously unreported interstitial site just off the c-axis near a silicate tetrahedron sitting on a phosphate site. A combination of experimental chemistry and DFT modelling provided insight into these complex co-substituted calcium phosphates that could find biomedical application as a synthetic bone mineral substitute. PMID:26040597

Modelling the sulfate capacity of simulated radioactive waste borosilicate glasses

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bingham, P. A.; Vaishnav, S.; Forder, S. D.

2017-02-01

The capacity of simulated high-level radioactive waste borosilicate glasses to incorporate sulfate has been studied as a function of glass composition. Combined Raman, 57Fe Mössbauer and literature evidence supports the attribution of coordination numbers and oxidation states of constituent cations for the purposes of modelling, and results confirm the validity of correlating sulfate incorporation in multicomponent borosilicate radioactive waste glasses with different models. A strong compositional dependency is observed and this can be described by an inverse linear relationship between incorporated sulfate (mol% SO 4 2-) and total cation field strength index of the glass, Σ(z/a 2), with a highmore » goodness-of-fit (R 2 ≈ 0.950). Similar relationships are also obtained if theoretical optical basicity, Λ th (R 2 ≈ 0.930) or non-bridging oxygen per tetrahedron ratio, NBO/T (R 2 ≈ 0.919), are used. Results support the application of these models, and in particular Σ(z/a 2), as predictive tools to aid the development of new glass compositions with enhanced sulfate capacities.« less

Applications of the theorem of Pythagoras in R3

NASA Astrophysics Data System (ADS)

Srinivasan, V. K.

2010-01-01

Three distinct points ? and ? with ? are taken, respectively on the x, y and the z-axes of a rectangular coordinate system in ? Using the converse of the theorem of Pythagoras, it is shown that the triangle ? can never be a right-angled triangle. The result seems to be intuitive, but nevertheless requires a proof. As an application, some intuitive results about a tetrahedron are confirmed.

Tetrahedra and Their Nets: Mathematical and Pedagogical Implications

ERIC Educational Resources Information Center

Mussa, Derege Haileselassie

2013-01-01

If one has three sticks (lengths), when can you make a triangle with the sticks? As long as any two of the lengths sum to a value strictly larger than the third length one can make a triangle. Perhaps surprisingly, if one is given 6 sticks (lengths) there is no simple way of telling if one can build a tetrahedron with the sticks. In fact, even…

Structure refinements of members in the brownmillerite solid solution series Ca{sub 2}Al{sub x}(Fe{sub 0.5}Mn{sub 0.5}){sub 2-x}O{sub 5+{delta}} with 1/2{<=}x{<=}4/3

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stoeber, Stefan, E-mail: stefan.stoeber@geo.uni-halle.de; Redhammer, Guenther; Schorr, Susan

2013-01-15

Four different brownmillerite solid solutions Ca{sub 2}Al{sub x}(Fe{sub 0.5}Mn{sub 0.5}){sub 2-x}O{sub 5+{delta}} with 1/2{<=}x{<=}4/3 were synthesized by a solid oxide ceramic method. The phases crystallize either in a primitive centered orthorhombic cell with space group Pnma or in a body centered cell with space group I2mb dependent on the aluminum concentration present in the solid solution. Mn{sup 3+} ions occupy exclusively site 4a coordinated by six oxygen anions. Increasing Mn{sup 3+} concentrations cause a remarkable distortion of the octahedron and indirectly of the tetrahedron, resulting in twisted and tilted octahedral layers as well as buckled tetrahedral chains. The influences aremore » discussed on the site 4a of trivalent manganese due to its Jahn-Teller activity, with regard to the occupation of octahedron and tetrahedron with different sized iron and aluminum ions. - Graphical Abstract: The coupled substitution Fe{sup 3+}>Mn{sup 3+}+Fe{sup 3+} <=>2 Al{sup 3+} in brownmillerite phases (Ca{sub 2}(Fe{sub 0.5}Mn{sub 0.5}){sub 2-x}Al{sub x}O{sub 5+{delta}}) changes predominantly their structural properties, which is essential for the hydration performance of the calcium aluminate cement, where brownmillerites occur as clinker phases. Highlights: Black-Right-Pointing-Pointer We present structural data of four Ca-Al-Fe-Mn-brownmillerites. Black-Right-Pointing-Pointer Mn{sup 3+}-ions occupy exclusively the octahedrally coordinated site 0,0,0. Black-Right-Pointing-Pointer Bonds and angles of the octahedrally coordinated site are distorted strongly. Black-Right-Pointing-Pointer Mn{sup 3+}-ions influence indirectly the shape of the tetrahedron. Black-Right-Pointing-Pointer Mn{sup 3+}-ions stabilize Pnma instead of I2mb in Ca-Al-Fe-Mn-brownmillerites.« less

A Finite Element Solution of Lateral Periodic Poisson–Boltzmann Model for Membrane Channel Proteins

PubMed Central

Xu, Jingjie; Lu, Benzhuo

2018-01-01

Membrane channel proteins control the diffusion of ions across biological membranes. They are closely related to the processes of various organizational mechanisms, such as: cardiac impulse, muscle contraction and hormone secretion. Introducing a membrane region into implicit solvation models extends the ability of the Poisson–Boltzmann (PB) equation to handle membrane proteins. The use of lateral periodic boundary conditions can properly simulate the discrete distribution of membrane proteins on the membrane plane and avoid boundary effects, which are caused by the finite box size in the traditional PB calculations. In this work, we: (1) develop a first finite element solver (FEPB) to solve the PB equation with a two-dimensional periodicity for membrane channel proteins, with different numerical treatments of the singular charges distributions in the channel protein; (2) add the membrane as a dielectric slab in the PB model, and use an improved mesh construction method to automatically identify the membrane channel/pore region even with a tilt angle relative to the z-axis; and (3) add a non-polar solvation energy term to complete the estimation of the total solvation energy of a membrane protein. A mesh resolution of about 0.25 Å (cubic grid space)/0.36 Å (tetrahedron edge length) is found to be most accurate in linear finite element calculation of the PB solvation energy. Computational studies are performed on a few exemplary molecules. The results indicate that all factors, the membrane thickness, the length of periodic box, membrane dielectric constant, pore region dielectric constant, and ionic strength, have individually considerable influence on the solvation energy of a channel protein. This demonstrates the necessity to treat all of those effects in the PB model for membrane protein simulations. PMID:29495644

A Finite Element Solution of Lateral Periodic Poisson-Boltzmann Model for Membrane Channel Proteins.

PubMed

Ji, Nan; Liu, Tiantian; Xu, Jingjie; Shen, Longzhu Q; Lu, Benzhuo

2018-02-28

Membrane channel proteins control the diffusion of ions across biological membranes. They are closely related to the processes of various organizational mechanisms, such as: cardiac impulse, muscle contraction and hormone secretion. Introducing a membrane region into implicit solvation models extends the ability of the Poisson-Boltzmann (PB) equation to handle membrane proteins. The use of lateral periodic boundary conditions can properly simulate the discrete distribution of membrane proteins on the membrane plane and avoid boundary effects, which are caused by the finite box size in the traditional PB calculations. In this work, we: (1) develop a first finite element solver (FEPB) to solve the PB equation with a two-dimensional periodicity for membrane channel proteins, with different numerical treatments of the singular charges distributions in the channel protein; (2) add the membrane as a dielectric slab in the PB model, and use an improved mesh construction method to automatically identify the membrane channel/pore region even with a tilt angle relative to the z -axis; and (3) add a non-polar solvation energy term to complete the estimation of the total solvation energy of a membrane protein. A mesh resolution of about 0.25 Å (cubic grid space)/0.36 Å (tetrahedron edge length) is found to be most accurate in linear finite element calculation of the PB solvation energy. Computational studies are performed on a few exemplary molecules. The results indicate that all factors, the membrane thickness, the length of periodic box, membrane dielectric constant, pore region dielectric constant, and ionic strength, have individually considerable influence on the solvation energy of a channel protein. This demonstrates the necessity to treat all of those effects in the PB model for membrane protein simulations.

Atomistic simulation of mineral-melt trace-element partitioning

NASA Astrophysics Data System (ADS)

Allan, Neil L.; Du, Zhimei; Lavrentiev, Mikhail Yu.; Blundy, Jon D.; Purton, John A.; van Westrenen, Wim

2003-09-01

We discuss recent advances in computational approaches to trace-element incorporation in minerals and melts. It is crucial to take explicit account of the local structural environment of each ion in the solid and the change in this environment following the introduction of a foreign atom or atoms. Particular attention is paid to models using relaxation (strain) energies and solution energies, and the use of these different models for isovalent and heterovalent substitution in diopside and forsterite. Solution energies are also evaluated for pyrope and grossular garnets, and pyrope-grossular solid solutions. Unfavourable interactions between dodecahedral sites containing ions of the same size and connected by an intervening tetrahedron lead to larger solubilities of trace elements in the garnet solid solution than in either end member compound and to the failure of Goldschmidt's first rule. Our final two examples are the partitioning behaviour of noble gases, which behave as 'ions of zero charge' and the direct calculation of high-temperature partition coefficients between CaO solid and melt via Monte Carlo simulations.

Modeling of amorphous SiCxO6/5 by classical molecular dynamics and first principles calculations.

PubMed

Liao, Ningbo; Zhang, Miao; Zhou, Hongming; Xue, Wei

2017-02-14

Polymer-derived silicon oxycarbide (SiCO) presents excellent performance for high temperature and lithium-ion battery applications. Current experiments have provided some information on nano-structure of SiCO, while it is very challenging for experiments to take further insight into the molecular structure and its relationship with properties of materials. In this work, molecular dynamics (MD) based on empirical potential and first principle calculation were combined to investigate amorphous SiC x O 6/5 ceramics. The amorphous structures of SiCO containing silicon-centered mix bond tetrahedrons and free carbon were successfully reproduced. The calculated radial distribution, angular distribution and Young's modulus were validated by current experimental data, and more details on molecular structure were discussed. The change in the slope of Young's modulus is related to the glass transition temperature of the material. The proposed modeling approach can be used to predict the properties of SiCO with different compositions.

Modeling of amorphous SiCxO6/5 by classical molecular dynamics and first principles calculations

NASA Astrophysics Data System (ADS)

Liao, Ningbo; Zhang, Miao; Zhou, Hongming; Xue, Wei

2017-02-01

Polymer-derived silicon oxycarbide (SiCO) presents excellent performance for high temperature and lithium-ion battery applications. Current experiments have provided some information on nano-structure of SiCO, while it is very challenging for experiments to take further insight into the molecular structure and its relationship with properties of materials. In this work, molecular dynamics (MD) based on empirical potential and first principle calculation were combined to investigate amorphous SiCxO6/5 ceramics. The amorphous structures of SiCO containing silicon-centered mix bond tetrahedrons and free carbon were successfully reproduced. The calculated radial distribution, angular distribution and Young’s modulus were validated by current experimental data, and more details on molecular structure were discussed. The change in the slope of Young’s modulus is related to the glass transition temperature of the material. The proposed modeling approach can be used to predict the properties of SiCO with different compositions.

Rapid Isolation and Detection for RNA Biomarkers for TBI Diagnostics

DTIC Science & Technology

2015-10-01

V., Grape and wine sensory attributes correlate with pattern- based discrimination of Cabernet Sauvignon wines by a peptidic sensor array, Tetrahedron... wine samples. Partial Least Squares Regression (PLSR) was used for the correlation of wine sensory attributes to the peptide-based receptor...responses. Data analysis was done using the software XLSTAT Addinsoft, NewYork) and R.Absorbance values due to wine without the sensing ensembles were

Implementation of tetrahedral-mesh geometry in Monte Carlo radiation transport code PHITS

NASA Astrophysics Data System (ADS)

Furuta, Takuya; Sato, Tatsuhiko; Han, Min Cheol; Yeom, Yeon Soo; Kim, Chan Hyeong; Brown, Justin L.; Bolch, Wesley E.

2017-06-01

A new function to treat tetrahedral-mesh geometry was implemented in the particle and heavy ion transport code systems. To accelerate the computational speed in the transport process, an original algorithm was introduced to initially prepare decomposition maps for the container box of the tetrahedral-mesh geometry. The computational performance was tested by conducting radiation transport simulations of 100 MeV protons and 1 MeV photons in a water phantom represented by tetrahedral mesh. The simulation was repeated with varying number of meshes and the required computational times were then compared with those of the conventional voxel representation. Our results show that the computational costs for each boundary crossing of the region mesh are essentially equivalent for both representations. This study suggests that the tetrahedral-mesh representation offers not only a flexible description of the transport geometry but also improvement of computational efficiency for the radiation transport. Due to the adaptability of tetrahedrons in both size and shape, dosimetrically equivalent objects can be represented by tetrahedrons with a much fewer number of meshes as compared its voxelized representation. Our study additionally included dosimetric calculations using a computational human phantom. A significant acceleration of the computational speed, about 4 times, was confirmed by the adoption of a tetrahedral mesh over the traditional voxel mesh geometry.

Implementation of tetrahedral-mesh geometry in Monte Carlo radiation transport code PHITS.

PubMed

Furuta, Takuya; Sato, Tatsuhiko; Han, Min Cheol; Yeom, Yeon Soo; Kim, Chan Hyeong; Brown, Justin L; Bolch, Wesley E

2017-06-21

A new function to treat tetrahedral-mesh geometry was implemented in the particle and heavy ion transport code systems. To accelerate the computational speed in the transport process, an original algorithm was introduced to initially prepare decomposition maps for the container box of the tetrahedral-mesh geometry. The computational performance was tested by conducting radiation transport simulations of 100 MeV protons and 1 MeV photons in a water phantom represented by tetrahedral mesh. The simulation was repeated with varying number of meshes and the required computational times were then compared with those of the conventional voxel representation. Our results show that the computational costs for each boundary crossing of the region mesh are essentially equivalent for both representations. This study suggests that the tetrahedral-mesh representation offers not only a flexible description of the transport geometry but also improvement of computational efficiency for the radiation transport. Due to the adaptability of tetrahedrons in both size and shape, dosimetrically equivalent objects can be represented by tetrahedrons with a much fewer number of meshes as compared its voxelized representation. Our study additionally included dosimetric calculations using a computational human phantom. A significant acceleration of the computational speed, about 4 times, was confirmed by the adoption of a tetrahedral mesh over the traditional voxel mesh geometry.

Recycled tetrahedron-like CuCl from waste Cu scraps for lithium ion battery anode.

PubMed

Hou, Hongying; Yao, Yuan; Liu, Song; Duan, Jixiang; Liao, Qishu; Yu, Chengyi; Li, Dongdong; Dai, Zhipeng

2017-07-01

The wide applications of metal Cu inevitably resulted in a large quantity of waste Cu materials. In order to recover the useful Cu under the mild conditions and reduce the environmental emission, waste Cu scraps were recycled in the form of CuCl powders with high economic value added (EVA) via the facile hydrothermal route. The recycled CuCl powders were characterized in terms of scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDX) and X-ray diffraction (XRD). The results suggested that the recycled CuCl powders consisted of many regular tetrahedron-like micro-particles. Furthermore, in order to reduce the cost of lithium ion battery (LIB) anode and build the connection of waste Cu scraps and LIB, the recycled CuCl powders were evaluated as the anode active material of LIB. As expected, the reversible discharge capacity was about 171.8mAh/g at 2.0C even after 50 cycles, implying the satisfactory cycle stability. Clearly, the satisfactory results may open a new avenue to develop the circular economy and the sustainable energy industry, which would be very important in terms of both the resource recovery and the environmental protection. Copyright © 2017. Published by Elsevier Ltd.

Determination of the structures of small gold clusters on stepped magnesia by density functional calculations.

PubMed

Damianos, Konstantina; Ferrando, Riccardo

2012-02-21

The structural modifications of small supported gold clusters caused by realistic surface defects (steps) in the MgO(001) support are investigated by computational methods. The most stable gold cluster structures on a stepped MgO(001) surface are searched for in the size range up to 24 Au atoms, and locally optimized by density-functional calculations. Several structural motifs are found within energy differences of 1 eV: inclined leaflets, arched leaflets, pyramidal hollow cages and compact structures. We show that the interaction with the step clearly modifies the structures with respect to adsorption on the flat defect-free surface. We find that leaflet structures clearly dominate for smaller sizes. These leaflets are either inclined and quasi-horizontal, or arched, at variance with the case of the flat surface in which vertical leaflets prevail. With increasing cluster size pyramidal hollow cages begin to compete against leaflet structures. Cage structures become more and more favourable as size increases. The only exception is size 20, at which the tetrahedron is found as the most stable isomer. This tetrahedron is however quite distorted. The comparison of two different exchange-correlation functionals (Perdew-Burke-Ernzerhof and local density approximation) show the same qualitative trends. This journal is © The Royal Society of Chemistry 2012

Minima de L'intégrale D'action du Problème Newtoniende 4 Corps de Masses Égales Dans R3: Orbites `Hip-Hop'

NASA Astrophysics Data System (ADS)

Chenciner, Alain; Venturelli, Andrea

2000-09-01

We consider the problem of 4 bodies of equal masses in R 3 for the Newtonian r-1 potential. We address the question of the absolute minima of the action integral among (anti)symmetric loops of class H 1 whose period is fixed. It is the simplest case for which the results of [4] (corrected in [5]) do not apply: the minima cannot be the relative equilibria whose configuration is an absolute minimum of the potential among the configurations having a given moment of inertia with respect to their center of mass. This is because the regular tetrahedron cannot have a relative equilibrium motion in R 3 (see [2]). We show that the absolute minima of the action are not homographic motions. We also show that if we force the configuration to admit a certain type of symmetry of order 4, the absolute minimum is a collisionless orbit whose configuration ‘hesitates’ between the central configuration of the square and the one of the tetrahedron. We call these orbits ‘hip-hop’. A similar result holds in case of a symmetry of order 3 where the central configuration of the equilateral triangle with a body at the center of mass replaces the square.

Effects of Al-Impurity Type on Formation Energy, Crystal Structure, Electronic Structure, and Optical Properties of ZnO by Using Density Functional Theory and the Hubbard-U Method.

PubMed

Wu, Hsuan-Chung; Chen, Hsing-Hao; Zhu, Yu-Ren

2016-08-01

We systematically investigated the effects of Al-impurity type on the formation energy, crystal structure, charge density, electronic structure, and optical properties of ZnO by using density functional theory and the Hubbard-U method. Al-related defects, such as those caused by the substitution of Zn and O atoms by Al atoms (Al s(Zn) and Al s(O) , respectively) and the presence of an interstitial Al atom at the center of a tetrahedron (Al i(tet) ) or an octahedron (Al i(oct) ), and various Al concentrations were evaluated. The calculated formation energy follows the order E f (Al s(Zn) ) < E f (Al i(tet) ) < E f (Al i(oct) ) < E f (Al s(O) ). Electronic structure analysis showed that the Al s(Zn) , Al s(O) , Al i(tet) , and Al i(oct) models follow n -type conduction, and the optical band gaps are higher than that of pure ZnO. The calculated carrier concentrations of the Al s(O) and Al i(tet) /Al i(oct) models are higher than that of the Al s(Zn) model. However, according to the curvature of the band structure, the occurrence of interstitial Al atoms or the substitution of O atoms by Al atoms results in a high effective mass, possibly reducing the carrier mobility. The average transmittance levels in the visible light and ultraviolet (UV) regions of the Al s(Zn) model are higher than those of pure ZnO. However, the presence of an interstitial Al atom within the ZnO crystal reduces transmittance in the visible light region; Al s(O) substantially reduces the transmittance in the visible light and UV regions. In addition, the properties of ZnO doped with various Al s(Zn) concentrations were analyzed.

Synthesis, characterization and modelling of zinc and silicate co-substituted hydroxyapatite.

PubMed

Friederichs, Robert J; Chappell, Helen F; Shepherd, David V; Best, Serena M

2015-07-06

Experimental chemistry and atomic modelling studies were performed here to investigate a novel ionic co-substitution in hydroxyapatite (HA). Zinc, silicate co-substituted HA (ZnSiHA) remained phase pure after heating to 1100 °C with Zn and Si amounts of 0.6 wt% and 1.2 wt%, respectively. Unique lattice expansions in ZnSiHA, silicate Fourier transform infrared peaks and changes to the hydroxyl IR stretching region suggested Zn and silicate co-substitution in ZnSiHA. Zn and silicate insertion into HA was modelled using density functional theory (DFT). Different scenarios were considered where Zn substituted for different calcium sites or at a 2b site along the c-axis, which was suspected in singly substituted ZnHA. The most energetically favourable site in ZnSiHA was Zn positioned at a previously unreported interstitial site just off the c-axis near a silicate tetrahedron sitting on a phosphate site. A combination of experimental chemistry and DFT modelling provided insight into these complex co-substituted calcium phosphates that could find biomedical application as a synthetic bone mineral substitute. © 2015 The Author(s) Published by the Royal Society. All rights reserved.

Highly macroscopically degenerated single-point ground states as source of specific heat capacity anomalies in magnetic frustrated systems

NASA Astrophysics Data System (ADS)

Jurčišinová, E.; Jurčišin, M.

2018-04-01

Anomalies of the specific heat capacity are investigated in the framework of the exactly solvable antiferromagnetic spin- 1 / 2 Ising model in the external magnetic field on the geometrically frustrated tetrahedron recursive lattice. It is shown that the Schottky-type anomaly in the behavior of the specific heat capacity is related to the existence of unique highly macroscopically degenerated single-point ground states which are formed on the borders between neighboring plateau-like ground states. It is also shown that the very existence of these single-point ground states with large residual entropies predicts the appearance of another anomaly in the behavior of the specific heat capacity for low temperatures, namely, the field-induced double-peak structure, which exists, and should be observed experimentally, along with the Schottky-type anomaly in various frustrated magnetic system.

[Cu13 {S2 CNn Bu2 }6 (acetylide)4 ]+ : A Two-Electron Superatom.

PubMed

Chakrahari, Kiran Kumarvarma; Liao, Jian-Hong; Kahlal, Samia; Liu, Yu-Chiao; Chiang, Ming-Hsi; Saillard, Jean-Yves; Liu, C W

2016-11-14

The first structurally characterized copper cluster with a Cu 13 centered cuboctahedral arrangement, a model of the bulk copper fcc structure, was observed in [Cu 13 (S 2 CN n Bu 2 ) 6 (C≡CR) 4 ](PF 6 ) (R=C(O)OMe, C 6 H 4 F) nanoclusters. Four of the eight triangular faces of the cuboctahedron are capped by acetylide groups in μ 3  fashion, and each of the six square faces is bridged by a dithiolate ligand in μ 2 ,μ 2 fashion, which leads to a truncated tetrahedron of twelve sulfur atoms. DFT calculations are fully consistent with the description of these Cu 13 clusters as two-electron superatoms, that is, a [Cu 13 ] 11+ core passivated by ten monoanionic ligands, with an a 1 HOMO containing two 1S jellium electrons. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Collective Flows of 16O+16O Collisions with α-Clustering Configurations

NASA Astrophysics Data System (ADS)

Guo, Chen-Chen; He, Wan-Bing; Ma, Yu-Gang

2017-08-01

The main purpose of the present paper is to discuss whether or not the collective flows in heavy-ion collision at Fermi energy can be taken as a tool to investigate the cluster configuration in light nuclei. In practice, within an Extended Quantum Molecular Dynamics model, four $\\alpha$-clustering (linear chain, kite, square, and tetrahedron) configurations of $^{16}$O are employed in the initialization, $^{16}$O+$^{16}$O around Fermi energy (40 - 60 MeV$/$nucleon) with impact parameter 1 - 3 fm are simulated, the directed and elliptic flows are analyzed. It is found that collective flows are influenced by the different $\\alpha$-clustering configurations, and the directed flow of free protons is more sensitive to the initial cluster configuration than the elliptic flow. Nuclear reaction at Fermi energy can be taken a useful way to study cluster configuration in light nuclei.

Coordinated Cluster/Double Star observations of dayside flux transfer events on 6 April 2004

NASA Astrophysics Data System (ADS)

Wang, Jue; Pu, ZuYin; Zhou, XuZhi; Zhang, XianGuo; Dunlop, Malcolm; Fu, SuiYan; Xie, Lun; Zong, QiuGang; Xiao, ChiJie; Wang, XiaoGang; Liu, ZhenXing

2008-10-01

With the Double Star Program TC1 in the equatorial orbit and Cluster tetrahedron in the high latitude polar orbit, a conjunct observation of FTEs on the dayside magnetopause (MP) on April 6, 2004 is presented in this study. The FTEs observed by TC1 at low latitudes are characterized to be generated in the subsolar region and the obtained flux tube axes orientate along the predicted low latitude component magnetic reconnection X-line, indicating that these FTEs were more likely to be generated through multiple X-line reconnection or single X-line bursty reconnection. During the same period, Cluster also encountered a series of magnetosheath FTEs with their axes pointing roughly along the interplanetary magnetic field. At last, the global FTE configuration is obtained from observations in different locations, which is in good agreement with the "elbow shape" model.

Low conductive support for thermal insulation of a sample holder of a variable temperature scanning tunneling microscope

NASA Astrophysics Data System (ADS)

Hanzelka, Pavel; Vonka, Jakub; Musilova, Vera

2013-08-01

We have designed a supporting system to fix a sample holder of a scanning tunneling microscope in an UHV chamber at room temperature. The microscope will operate down to a temperature of 20 K. Low thermal conductance, high mechanical stiffness, and small dimensions are the main features of the supporting system. Three sets of four glass balls placed in vertices of a tetrahedron are used for thermal insulation based on small contact areas between the glass balls. We have analyzed the thermal conductivity of the contacts between the balls mutually and between a ball and a metallic plate while the results have been applied to the entire support. The calculation based on a simple model of the setup has been verified with some experimental measurements. In comparison with other feasible supporting structures, the designed support has the lowest thermal conductance.

Low conductive support for thermal insulation of a sample holder of a variable temperature scanning tunneling microscope.

PubMed

Hanzelka, Pavel; Vonka, Jakub; Musilova, Vera

2013-08-01

We have designed a supporting system to fix a sample holder of a scanning tunneling microscope in an UHV chamber at room temperature. The microscope will operate down to a temperature of 20 K. Low thermal conductance, high mechanical stiffness, and small dimensions are the main features of the supporting system. Three sets of four glass balls placed in vertices of a tetrahedron are used for thermal insulation based on small contact areas between the glass balls. We have analyzed the thermal conductivity of the contacts between the balls mutually and between a ball and a metallic plate while the results have been applied to the entire support. The calculation based on a simple model of the setup has been verified with some experimental measurements. In comparison with other feasible supporting structures, the designed support has the lowest thermal conductance.

Neutron-scattering spectrum of cesium hydrogen dinitrate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Roziere, J.; Berney, C.V.

1976-03-17

The neutron-scattering spectrum of cesium hydrogen dinitrate was obtained in order to complete previously reported structural chemical studies obtained by x-ray diffraction and infrared-Raman spectra. The proton position was of particular interest. Satellite peak intensities suggested proton coupling to motions of the NO/sub 3//sup -/ groups, and therefore not located at the center of the distorted tetrahedron formed by four of the oxygen groups. The precise position of the proton was not established. (DDA)

Rondorfite-type structure — XPS and UV–vis study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dulski, M., E-mail: mateusz.dulski@smcebi.edu.pl; A.Chelkowski Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007 Katowice; Bilewska, K., E-mail: kbilewska@us.edu.pl

2015-10-15

Highlights: • Structural and spectroscopic characterization of chlorosilicate mineral, rondorfite. • Characterization of main photoemission lines and valence band spectra. • The study of color origin’s using UV–vis spectroscopy. • Analysis of structural changes in context of origin of natural fluorescence. • Discussion of a new application possibilities of analyzed mineral - Abstract: This paper focuses on X-ray diffraction, X-ray photoelectron and UV–vis spectroscopy of two different (green, orange) rondorfite samples. The differences in the sample color originate from various O/Cl ratios. The orange color was found to be related either to the isomorphic substitution of Fe{sup 3+}/Al{sup 3+} formore » Mg{sup 2+}, the presence of atypical [MgO{sub 4}] tetrahedrons in crystal structure or electronegativity of the sample. The tetrahedron is known to be very prone to accumulation of impurities and substitute atoms. Moreover, the XPS data showed tetrahedrally coordinated Mg{sup 2+} and isomorphic substitution of Al{sup 3+}/Fe{sup 3+} for Mg{sup 2+}, which influences local disordering and the point defects density and distribution. Non-equilibrium chlorine positions inside the crystal cages as well as Ca-Cl bonds have also been found. The XPS measurements as a function of temperature indicate occurrence of a structural transformation at about 770 K which is accompanied by a rotation of silicate tetrahedra within magnesiosilicate pentamer and luminescence disappearance.« less

Energy transport towards magnetosphere: current background and perspectives

NASA Astrophysics Data System (ADS)

Savin, Sergey; Zelenyi, Lev

On the background of rising number of multi-scale magnetospheric constellations of satellites (e.g. MMS, ROY, SCOPE etc.), we discuss realistic options for the future experimental efforts in the current international framework. Now space weather predictions require cross-scale (i.e. multi-point) and micro-scale (down to the electron inertial length and gyroradius, i.e. few km and 0.1 s) measurements, which should facilitate the fundamental turbulence explorations impacting e.g. fusion and astrophysical tasks. Both ROY and SCOPE could provide 4-6 space-craft under wide international collaboration. For SCOPE near-equatorial plane is the region for the multi-scale studies, while ROY will start from high latitudes and finish at the intermediate and, hopefully, low ones. We suggest a new strategy for the correlated measurements instead of a multi-tetrahedron configuration: -place spacecraft along magnetospheric boundaries: magne-topause, neutral sheet, bow shock et. instead of tetrahedron Cluster-like configuration trying to get the multi-scale measurements along the natural boundaries; -monitor the processes along the streamlines in magnetosheath; -use extra 2-8 nano/ pico-satellites for campaigns of the multi-spacecraft explorations, -utilize multi-frequency radio-tomography for monitoring of the inter-spacecraft processes Both SCOPE and ROY launchers have respective payload resources, which, with the respective international cooperation, should provide a new step in the magnetospheric plasma explorations.

[Influence of cations on the laser Raman spectra of silicate glasses].

PubMed

Xiong, Yi; Zhao, Hong-xia; Gan, Fu-xi

2012-04-01

Na2O(K2O)-CaO(MgO)-SiO2, Na2O(K2O)-Al2O3-SiO2, Na2O(K2O)-B2O3-SiO2, Na2O(K2O)-PbO-SiO2 and PbO-BaO-SiO2 glass systems were investigated using laser Raman spectroscopic technique. The modification of short-range structure of glass caused by network modifier cations will influence Raman signature. Alkali and alkali-earth ions can weaken the bridging oxygen bond, thus lower the frequency of Si-O(b)-Si anti-symmetric stretching vibration. When coordina ted by oxygen ions, B3+ can form [BO4] tetrahedron and enter the silicon-oxygen network, but this effect had little impact on the frequency of Raman peaks located in the high-frequency region. Al3+ can also be coordinated by oxygen ions to form [AlO4] tetrahedron. [AlO4] will increase the disorder degree of network while entering network. Ba2+ can increase the density of electron cloud along the Si-O(nb) bond when it bonds with non-bridging oxygen, which will lead to a higher peak intensity of O-Si-O stretching vibration. The Raman peaks of alkli- and alkali-earth silicate glasses are mainly distributed in the region of 400 - 1 200 cm(-1), while in the spectrum of Na2O(K2O)-PbO-SiO2 glass system a 131 cm(-1) peak existed. The authors assigned it to the Pb-O symmetric stretching vibration. Some of the samples were produced in the laboratory according to the average compositions of ancient glasses, so this research is very significant to discriminating ancient silicate glasses of different systems by Laser Raman spectroscopic technique.

Saturnian north polar region: a triangle inside the hexagon?

NASA Astrophysics Data System (ADS)

Kochemasov, Gennady G.

2010-05-01

The famous and "mysterious" stable hexagon structure around the North Pole of Saturn was earlier interpreted as projections of faces of a structural tetrahedron [1]. This "hidden" simplest Plato's polyhedron is a result of an interference of four fundamental (wave 1) warping waves having in any rotating celestial body four directions: orthogonal and diagonal. Origin of the warping waves in any celestial body is due to their movements in elliptical keplerian orbits with periodically changing accelerations. The structural tetrahedron is an intrinsic geometric feature marking the celestial bodies ubiquitous tectonic dichotomy as in a tetrahedron always there is an opposition of a face (expansion) and a vertex (contraction). In the saturnian case the tetrahedron shows a face at the north and a vertex at the south. Morphologically this is manifested by the hexagon and opposing it in the south a vertex. Blue and pink hues of the northern and southern hemispheres also underline the tectonic dichotomy. These geometric expressions are enforced by a subtle dark equilateral triangle appearing in the image PIA11682 also around the north pole and inside the hexagon (the triangle side is about 15000 km long). One angle of the triangle is clearly visible, another one just shows itself and the third one is barely distinguished. The sides of the triangle are not strait lines but slightly broken amidst lines what makes the triangle appear a bit hexagonal (spherical) and the angle is a bit bigger than 60 degrees of a classical equilateral triangle (~70 degrees). The central part of the triangle is not imaged (a black hole in the PIA11682). This image also confirms that the wide northern polar region is also densely "peppered" with bright cloudy more or less isometric spots on average 400 to 800 km across as in other latitudinal belts of Saturn [2, 3, 4]. Earlier they were observed in IR wavelengths, now they show themselves in visible wavelengths. Their origin and size were interpreted as interference wave features of modulated atmospheric inertia-gravity waves [2, 3]. It seems, as it was mentioned before, that the "leopard' spots in the north are slightly larger than those in the south [3, 4]. This observation confirms the north-south dichotomy of Saturn with expanding northern hemisphere. Finally, very distinctive wave features of this giant gas planet (often geometrically regular) are probably due to its comparatively high eccentricity exciting important warping waves in its body. References: [1] Kochemasov G.G. (2007a) Dichotomous Saturn in infrared images: huge northern hexagon against smaller southern hurricane // ERSC Abctracts, Vol. 2, EPSC2007-A-00015, 2007. [2] Kochemasov G.G. (2007b) Calculating size of the Saturn's "leopard skin" spots // Lunar and Planetary Science Conference XXXVIII, Abstract #1040, CD-ROM. [3] Kochemasov G.G (2007c) Saturn's infrared spots at the southern and northern polar regions and calculation of their sizes by a wave modulation procedure // ERSC Abstracts, Vol. 2, EPSC2007-A-00017, 2007. [4] Kochemasov G.G. (2008) Systematic not random "peppering" saturnian surface by the IR round clouds: wave features with predictable size // European Geosciences Union General Assembly, 2008, Vienna, Austria, 13-18 April 2008, Abstracts, EGU2008-A-01274, CD-ROM.

Sublatitudinal Isotope Heterogeneity of The Atlantic and Adjacent Continents: A Relation To The Litospheric Plates and Superplums

NASA Astrophysics Data System (ADS)

Mironov, Yu. V.; Ryakhovsky, V. M.; Pustovoy, A. A.; Lapidus, I. V.

Four Sr-Nd-Pb isotope sublatitudinal provinces are chosen in the Atlantic and on ad- jacent continents. They include mid-ocean ridges, oceanic rises and islands, as well as Late Mesozoic - Cenozoic continental rifts and traps. A modified Zindler-Hart "man- tle tetrahedron" (1986) have been used for rock systematics. Its major classification element alongside with known end-members (DM, HIMU, EM1, EM2) is any in- tratetrahedron component F ("focal") (Mironov et al., 2000; Rundquist et al., 2000; Ryakhovsky, 2000). It represents average characteristic of all known intratetrahedron components (FOZO, C, PREMA etc.), updated by methods of multidimensional statis- tics. Northern province includes Mid-Atlantic Ridge from a southern part of Reykjanes ridge up to 24S, numerous islands and rises, located at the same latitudes, Cameroon Line, African and European rifts, Aden and Red sea spreading centres, and also Co- mores in Indian ocean. The main composition dispersion of volcanics from withinplate oceanic and continental structures is determined by mixture of F and HIMU (rarely with admixture EM2). MORB within this area are characterized by stable admixture HIMU. Similar composition have the rocks in Bouvet-Antarctic province, within the limits of which the rises Spiss and Shona, the most southern part of Mid-Atlantic ridge, island Bouvet, an adjacent part of Southwest-Indian Ridge, and also traps and rifts on northern coast of Antarctic Continent are located. The Southern province lies in outlines of known Southern hemisphere DUPAL-anomaly (Hart, 1984). The with- inplate oceanic rocks (Gough, Tristan-da-Kunha, Walvis ridge, Rio Grande Plateau, Discovery) correspond to a mixture F + EM1 (sometimes F + EM1 + EM2) and are similar with traps of Southern America and Africa. Further to east this province is traced on islands and mid-ocean ridges in Indian ocean. MORB of Southern Atlantic and Indian ocean are enriched EM1. The Arctic province includes spreading ridges of Northern Atlantic, Norvegian-Greenland sea and Arctic ocean, islands Iceland and Jan-Mayen, Iceland-Faeroe Rise, and also traps of Norway, Britain, and Greenland. MORB and the island rocks correspond to the line of mixture F + DM. On major- ity of isotope characteristics they are similar with DUPAL-MORB (with admixture EM1), but on a ratio 206Pb and 207Pb are close to normal MORB (with admixture 1 HIMU). This specificity is connected to admixture of the special component ARC- TIC. This component represents one of end-components of trends, which are formed by compositions of continental rocks of the Arctic area and reach far beyond "mantle tetrahedron". Thus, transoceanic sublatitudinal isotope heterogeneity, which we have revealed earlier using data on oceanic structures (Mironov et al., 2000; Rundquist et al., 2000; Ryakhovsky, 2000), is traced and on continents. The specificity of main elements of this heterogeneity determine or end-members of "mantle tetrahedron" (HIMU or EM1), or component ARCTIC, located outside "tetrahedron". The main differences between types of structures are determined by mixture of specific compo- nent for given province (HIMU, EM1 or ARCTIC) or with intratetrahedron compo- nent F, or with depleted mantle (DM). The isotopic provinces are discordant to the lithospheric plate boundaries, to extended transform fault, and also to areas of low velosity mantle at the core boundary, which are considered as a places of superplume generating (Fukao et al., 1994). The work is supported by RFBR, and federal program "World Ocean". 2

Structure resolution by electron diffraction tomography of the complex layered iron-rich Fe-2234-type Sr{sub 5}Fe{sub 6}O{sub 15.4}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lepoittevin, Christophe, E-mail: christophe.lepoittevin@neel.cnrs.fr

2016-10-15

The crystal structure of the strontium ferrite Sr{sub 5}Fe{sub 6}O{sub 15.4}, was solved by direct methods on electron diffraction tomography data acquired on a transmission electron microscope. The refined cell parameters are a=27.4047(3) Å, b=5.48590(7) Å and c=42.7442(4) Å in Fm2m symmetry. Its structure is built up from the intergrowth sequence between a quadruple perovskite-type layer with a complex rock-salt (RS)-type block. In the latter iron atoms are found in two different environments : tetragonal pyramid and tetrahedron. The structural model was refined by Rietveld method based on the powder X-ray diffraction pattern. - Highlights: • Complex structure of Sr{submore » 5}Fe{sub 6}O{sub 15.4} solved by electron diffraction tomography. • Observed Fourier maps allow determining missing oxygen atoms in the structure. • Structural model refined from powder X-ray diffraction data. • Intergrowth between quadruple perovskite layer with double rock-salt-type layer.« less

Reconstruction and simplification of urban scene models based on oblique images

NASA Astrophysics Data System (ADS)

Liu, J.; Guo, B.

2014-08-01

We describe a multi-view stereo reconstruction and simplification algorithms for urban scene models based on oblique images. The complexity, diversity, and density within the urban scene, it increases the difficulty to build the city models using the oblique images. But there are a lot of flat surfaces existing in the urban scene. One of our key contributions is that a dense matching algorithm based on Self-Adaptive Patch in view of the urban scene is proposed. The basic idea of matching propagating based on Self-Adaptive Patch is to build patches centred by seed points which are already matched. The extent and shape of the patches can adapt to the objects of urban scene automatically: when the surface is flat, the extent of the patch would become bigger; while the surface is very rough, the extent of the patch would become smaller. The other contribution is that the mesh generated by Graph Cuts is 2-manifold surface satisfied the half edge data structure. It is solved by clustering and re-marking tetrahedrons in s-t graph. The purpose of getting 2- manifold surface is to simply the mesh by edge collapse algorithm which can preserve and stand out the features of buildings.

Spatial correlation between chemical and topological defects in vitreous silica: UV-resonance Raman study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Saito, M., E-mail: makina.saito@elettra.eu; D’Amico, F.; Bencivenga, F.

2014-06-28

A spatial correlation between chemical and topological defects in the tetrahedron network in vitreous silica produced by a fusion process of natural quartz crystals was found by synchrotron-based UV resonance Raman experiments. Furthermore, a quantitative correlation between these defects was obtained by comparing visible Raman and UV absorption spectra. These results indicate that in vitreous silica produced by the fusion process the topological defects disturb the surrounding tetrahedral silica network and induce further disorder regions with sub nanometric sizes.

Aerobic oxidation of alcohols in visible light on Pd-grafted Ti cluster

EPA Pesticide Factsheets

The titanium cluster with the reduced band gap has been synthesized having the palladium nanoparticles over the surface, which not only binds to the atmospheric oxygen but also catalyzes the oxidation of alcohols under visible light.This dataset is associated with the following publication:Varma, R., M. Nadagouda, S. Verma, and R.B.N. Baig. Aerobic oxidation of alcohols in visible light on Pd-grafted Ti cluster. TETRAHEDRON. Elsevier Science Ltd, New York, NY, USA, (2016).

Computations of Lifshitz-van der Waals interaction energies between irregular particles and surfaces at all separations for resuspension modelling

NASA Astrophysics Data System (ADS)

Priye, Aashish; Marlow, William H.

2013-10-01

The phenomenon of particle resuspension plays a vital role in numerous fields. Among many aspects of particle resuspension dynamics, a dominant concern is the accurate description and formulation of the van der Waals (vdW) interactions between the particle and substrate. Current models treat adhesion by incorporating a material-dependent Hamaker's constant which relies on the heuristic Hamaker's two-body interactions. However, this assumption of pairwise summation of interaction energies can lead to significant errors in condensed matter as it does not take into account the many-body interaction and retardation effects. To address these issues, an approach based on Lifshitz continuum theory of vdW interactions has been developed to calculate the principal many-body interactions between arbitrary geometries at all separation distances to a high degree of accuracy through Lifshitz's theory. We have applied this numerical implementation to calculate the many-body vdW interactions between spherical particles and surfaces with sinusoidally varying roughness profile and also to non-spherical particles (cubes, cylinders, tetrahedron etc) orientated differently with respect to the surface. Our calculations revealed that increasing the surface roughness amplitude decreases the adhesion force and non-spherical particles adhere to the surfaces more strongly when their flatter sides are oriented towards the surface. Such practical shapes and structures of particle-surface systems have not been previously considered in resuspension models and this rigorous treatment of vdW interactions provides more realistic adhesion forces between the particle and the surface which can then be coupled with computational fluid dynamics models to improve the predictive capabilities of particle resuspension dynamics.

Effect of aluminum on the local structure of silicon in zeolites as studied by Si K edge X-ray absorption near-edge fine structure: spectra simulation with a non-muffin tin atomic background.

PubMed

Bugaev, Lusegen A; Bokhoven, Jeroen A van; Khrapko, Valerii V

2009-04-09

Experimental Si K edge X-ray absorption near-edge fine structure (XANES) of zeolite faujasite, mordenite, and beta are interpreted by means of the FEFF8 code, replacing the theoretical atomic background mu(0) by a background that was extracted from an experimental spectrum. To some extent, this diminished the effect of the inaccuracy introduced by the MT potential and accounted for the intrinsic loss of photoelectrons. The agreement of the theoretical and experimental spectra at energies above the white lines enabled us to identify structural distortion around silicon, which occurs with increasing aluminum content. The Si K edge XANES spectra are very sensitive to slight distortions in the silicon coordination. Placing an aluminum atom on a nearest neighboring T site causes a distortion in the silicon tetrahedron, shortening one of the silicon-oxygen bonds relative to the other three.

Three new d10 transition metal selenites containing PO4 tetrahedron: Cd7(HPO4)2(PO4)2(SeO3)2, Cd6(PO4)1.34(SeO3)4.66 and Zn3(HPO4)(SeO3)2(H2O)

NASA Astrophysics Data System (ADS)

Ma, Yun-Xiang; Gong, Ya-Ping; Hu, Chun-li; Mao, Jiang-Gao; Kong, Fang

2018-06-01

Three new d10 transition metal selenites containing PO4 tetrahedron, namely, Cd7(HPO4)2(PO4)2(SeO3)2 (1), Cd6(PO4)1.34(SeO3)4.66 (2) and Zn3(HPO4)(SeO3)2(H2O) (3), have been synthesized by hydrothermal reaction. They feature three different structural types. Compound 1 exhibits a novel 3D network composed of 3D cadmium selenite open framework with phosphate groups filled in the 1D helical tunnels. The structure of compound 2 displays a new 3D framework consisted of 2D cadmium oxide layers bridged by SeO3 and PO4 groups. Compound 3 is isostructural with the reported solids of Co3(SeO3)3-x(PO3OH)x(H2O) when x is equal to 1.0. Its structure could be viewed as a 3D zinc oxide open skeleton with SeO3 and HPO4 polyhedra attached on the wall of the tunnels. They represent the only examples in metal selenite phosphates in addition to the above cobalt compounds. Optical diffuse reflectance spectra revealed that these solids are insulators, which are consistent with the results of band structure computations based on DFT algorithm.

MetaRep, an extended CMAS 3D program to visualize mafic (CMAS, ACF-S, ACF-N) and pelitic (AFM-K, AFM-S, AKF-S) projections

NASA Astrophysics Data System (ADS)

France, Lydéric; Nicollet, Christian

2010-06-01

MetaRep is a program based on our earlier program CMAS 3D. It is developed in MATLAB ® script. MetaRep objectives are to visualize and project major element compositions of mafic and pelitic rocks and their minerals in the pseudo-quaternary projections of the ACF-S, ACF-N, CMAS, AFM-K, AFM-S and AKF-S systems. These six systems are commonly used to describe metamorphic mineral assemblages and magmatic evolutions. Each system, made of four apices, can be represented in a tetrahedron that can be visualized in three dimensions with MetaRep; the four tetrahedron apices represent oxides or combination of oxides that define the composition of the projected rock or mineral. The three-dimensional representation allows one to obtain a better understanding of the topology of the relationships between the rocks and minerals and relations. From these systems, MetaRep can also project data in ternary plots (for example, the ACF, AFM and AKF ternary projections can be generated). A functional interface makes it easy to use and does not require any knowledge of MATLAB ® programming. To facilitate the use, MetaRep loads, from the main interface, data compiled in a Microsoft Excel ™ spreadsheet. Although useful for scientific research, the program is also a powerful tool for teaching. We propose an application example that, by using two combined systems (ACF-S and ACF-N), provides strong confirmation in the petrological interpretation.

Uranium(VI) Scavenging by Amorphous Iron Phosphate Encrusting Sphaerotilus natans Filaments.

PubMed

Seder-Colomina, Marina; Morin, Guillaume; Brest, Jessica; Ona-Nguema, Georges; Gordien, Nilka; Pernelle, Jean-Jacques; Banerjee, Dipanjan; Mathon, Olivier; Esposito, Giovanni; van Hullebusch, Eric D

2015-12-15

U(VI) sorption to iron oxyhydroxides, precipitation of phosphate minerals, as well as biosorption on bacterial biomass are among the most reported processes able to scavenge U(VI) under oxidizing conditions. Although phosphates significantly influence bacterially mediated as well as iron oxyhydroxide mediated scavenging of uranium, the sorption or coprecipitation of U(VI) with poorly crystalline nanosized iron phosphates has been scarcely documented, especially in the presence of microorganisms. Here we show that dissolved U(VI) can be bound to amorphous iron phosphate during their deposition on Sphaerotilus natans filamentous bacteria. Uranium LIII-edge EXAFS analysis reveals that the adsorbed uranyl ions share an equatorial oxygen atom with a phosphate tetrahedron of the amorphous iron phosphate, with a characteristic U-P distance of 3.6 Å. In addition, the uranyl ions are connected to FeO6 octahedra with U-Fe distances at ~3.4 Å and at ~4.0 Å. The shortest U-Fe distance corresponds to a bidentate edge-sharing complex often reported for uranyl adsorption onto iron oxyhydroxides, whereas the longest U-Fe and U-P distances can be interpreted as a bidentate corner-sharing complex, in which two adjacent equatorial oxygen atoms are shared with the vertices of a FeO6 octahedron and of a phosphate tetrahedron. Furthermore, based on these sorption reactions, we demonstrate the ability of an attached S. natans biofilm to remove uranium from solution without any filtration step.

Helicity and potential vorticity in the surface boundary layer turbulence

NASA Astrophysics Data System (ADS)

Chkhetiani, Otto; Kurgansky, Michael; Koprov, Boris; Koprov, Victor

2016-04-01

An experimental measurement of all three components of the velocity and vorticity vectors, as well as the temperature and its gradient, and potential vorticity, has been developed using four acoustic anemometers. Anemometers were placed at vertices of a tetrahedron, the horizontal base of which was a rectangular triangle with equal legs, and the upper point was exactly above the top of the right angle. The distance from the surface to the tetrahedron its base was 5.5 m, and the lengths of legs and a vertical edge were 5 m. The measurements were carried out of total duration near 100 hours both in stable and unstable stratification conditions (at the Tsimlyansk Scientific Station in a uniform area of virgin steppe 700 x 650 m, August 2012). A covariance-correlation matrix for turbulent variations in all measured values has been calculated. In the daytime horizontal and vertical components of the helicity are of the order of -0.03 and +0.01 m s-2, respectively. The nighttime signs remain unchanged, but the absolute values are several times smaller. It is confirmed also by statistics of a relative helicity. The cospectra and spectral correlation coefficients have been calculated for all helicity components. The time variations in the components of "instantaneous" relative helicity and potential vorticity are considered. Connections of helicity with Monin-Obukhov length and the wind vertical profile structure are discussed. This work was supported by the Russian Science Foundation (Project No 14-27-00134).

Variation of the coordination environment and its effect on the white light emission properties in a Mn-doped ZnO-ZnS complex structure.

PubMed

Cheng, Yan; Chen, Rui; Feng, Haifeng; Hao, Weichang; Xu, Huaizhe; Wang, Yu; Li, Jiong

2014-03-14

Mn-doped ZnO-ZnS complex nanocrystals were fabricated through coating of dodecanethiol on Mn-doped ZnO nanocrystals. The relationship between the component of white light emission and the coordination environments of Mn-dopants were experimentally investigated. It was shown that Mn ions mainly formed Mn(3+)O6 octahedra in as prepared Mn-doped ZnO, while the Mn(3+) ions on the surface of ZnO transferred into Mn(2+) ions at the interface between ZnO and ZnS after dodecanethiol coating. The Mn(2+)S4 tetrahedron density and the orange emission intensity increased upon enhancing the dodecanethiol content. These results provide an alternative way to optimize the white emission spectrum from nanocrystals of Mn-doped ZnS-ZnO complex structures through modulation of the coordination environment of Mn ions.

Urbanisation and 3d Spatial - a Geometric Approach

NASA Astrophysics Data System (ADS)

Duncan, E. E.; Rahman, A. Abdul

2013-09-01

Urbanisation creates immense competition for space, this may be attributed to an increase in population owing to domestic and external tourism. Most cities are constantly exploring all avenues in maximising its limited space. Hence, urban or city authorities need to plan, expand and use such three dimensional (3D) space above, on and below the city space. Thus, difficulties in property ownership and the geometric representation of the 3D city space is a major challenge. This research, investigates the concept of representing a geometric topological 3D spatial model capable of representing 3D volume parcels for man-made constructions above and below the 3D surface volume parcel. A review of spatial data models suggests that the 3D TIN (TEN) model is significant and can be used as a unified model. The concepts, logical and physical models of 3D TIN for 3D volumes using tetrahedrons as the base geometry is presented and implemented to show man-made constructions above and below the surface parcel within a user friendly graphical interface. Concepts for 3D topology and 3D analysis are discussed. Simulations of this model for 3D cadastre are implemented. This model can be adopted by most countries to enhance and streamline geometric 3D property ownership for urban centres. 3D TIN concept for spatial modelling can be adopted for the LA_Spatial part of the Land Administration Domain Model (LADM) (ISO/TC211, 2012), this satisfies the concept of 3D volumes.

BPS/CFT Correspondence III: Gauge Origami Partition Function and qq-Characters

NASA Astrophysics Data System (ADS)

Nekrasov, Nikita

2018-03-01

We study generalized gauge theories engineered by taking the low energy limit of the Dp branes wrapping {X × {T}^{p-3}}, with X a possibly singular surface in a Calabi-Yau fourfold Z. For toric Z and X the partition function can be computed by localization, making it a statistical mechanical model, called the gauge origami. The random variables are the ensembles of Young diagrams. The building block of the gauge origami is associated with a tetrahedron, whose edges are colored by vector spaces. We show the properly normalized partition function is an entire function of the Coulomb moduli, for generic values of the {Ω} -background parameters. The orbifold version of the theory defines the qq-character operators, with and without the surface defects. The analytic properties are the consequence of a relative compactness of the moduli spaces M({ěc n}, k) of crossed and spiked instantons, demonstrated in "BPS/CFT correspondence II: instantons at crossroads, moduli and compactness theorem".

Generalized Gilat-Raubenheimer method for density-of-states calculation in photonic crystals

NASA Astrophysics Data System (ADS)

Liu, Boyuan; Johnson, Steven G.; Joannopoulos, John D.; Lu, Ling

2018-04-01

An efficient numerical algorithm is the key for accurate evaluation of density of states (DOS) in band theory. The Gilat-Raubenheimer (GR) method proposed in 1966 is an efficient linear extrapolation method which was limited in specific lattices. Here, using an affine transformation, we provide a new generalization of the original GR method to any Bravais lattices and show that it is superior to the tetrahedron method and the adaptive Gaussian broadening method. Finally, we apply our generalized GR method to compute DOS of various gyroid photonic crystals of topological degeneracies.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Balakrishnan, S.; Sankaranarayanan, R.

Nonlocal two-qubit gates are geometrically represented by tetrahedron known as Weyl chamber within which perfect entanglers form a polyhedron. We identify that all edges of the Weyl chamber and polyhedron are formed by single parametric gates. Nonlocal attributes of these edges are characterized using entangling power and local invariants. In particular, SWAP{sup -{alpha}} family of gates with 0{<=}{alpha}{<=}1 constitutes one edge of the Weyl chamber with SWAP{sup -1/2} being the only perfect entangler. Finally, optimal constructions of controlled-NOT using SWAP{sup -1/2} gate and gates belong to three edges of the polyhedron are presented.

STEPS: efficient simulation of stochastic reaction-diffusion models in realistic morphologies.

PubMed

Hepburn, Iain; Chen, Weiliang; Wils, Stefan; De Schutter, Erik

2012-05-10

Models of cellular molecular systems are built from components such as biochemical reactions (including interactions between ligands and membrane-bound proteins), conformational changes and active and passive transport. A discrete, stochastic description of the kinetics is often essential to capture the behavior of the system accurately. Where spatial effects play a prominent role the complex morphology of cells may have to be represented, along with aspects such as chemical localization and diffusion. This high level of detail makes efficiency a particularly important consideration for software that is designed to simulate such systems. We describe STEPS, a stochastic reaction-diffusion simulator developed with an emphasis on simulating biochemical signaling pathways accurately and efficiently. STEPS supports all the above-mentioned features, and well-validated support for SBML allows many existing biochemical models to be imported reliably. Complex boundaries can be represented accurately in externally generated 3D tetrahedral meshes imported by STEPS. The powerful Python interface facilitates model construction and simulation control. STEPS implements the composition and rejection method, a variation of the Gillespie SSA, supporting diffusion between tetrahedral elements within an efficient search and update engine. Additional support for well-mixed conditions and for deterministic model solution is implemented. Solver accuracy is confirmed with an original and extensive validation set consisting of isolated reaction, diffusion and reaction-diffusion systems. Accuracy imposes upper and lower limits on tetrahedron sizes, which are described in detail. By comparing to Smoldyn, we show how the voxel-based approach in STEPS is often faster than particle-based methods, with increasing advantage in larger systems, and by comparing to MesoRD we show the efficiency of the STEPS implementation. STEPS simulates models of cellular reaction-diffusion systems with complex boundaries with high accuracy and high performance in C/C++, controlled by a powerful and user-friendly Python interface. STEPS is free for use and is available at http://steps.sourceforge.net/

STEPS: efficient simulation of stochastic reaction–diffusion models in realistic morphologies

PubMed Central

2012-01-01

Background Models of cellular molecular systems are built from components such as biochemical reactions (including interactions between ligands and membrane-bound proteins), conformational changes and active and passive transport. A discrete, stochastic description of the kinetics is often essential to capture the behavior of the system accurately. Where spatial effects play a prominent role the complex morphology of cells may have to be represented, along with aspects such as chemical localization and diffusion. This high level of detail makes efficiency a particularly important consideration for software that is designed to simulate such systems. Results We describe STEPS, a stochastic reaction–diffusion simulator developed with an emphasis on simulating biochemical signaling pathways accurately and efficiently. STEPS supports all the above-mentioned features, and well-validated support for SBML allows many existing biochemical models to be imported reliably. Complex boundaries can be represented accurately in externally generated 3D tetrahedral meshes imported by STEPS. The powerful Python interface facilitates model construction and simulation control. STEPS implements the composition and rejection method, a variation of the Gillespie SSA, supporting diffusion between tetrahedral elements within an efficient search and update engine. Additional support for well-mixed conditions and for deterministic model solution is implemented. Solver accuracy is confirmed with an original and extensive validation set consisting of isolated reaction, diffusion and reaction–diffusion systems. Accuracy imposes upper and lower limits on tetrahedron sizes, which are described in detail. By comparing to Smoldyn, we show how the voxel-based approach in STEPS is often faster than particle-based methods, with increasing advantage in larger systems, and by comparing to MesoRD we show the efficiency of the STEPS implementation. Conclusion STEPS simulates models of cellular reaction–diffusion systems with complex boundaries with high accuracy and high performance in C/C++, controlled by a powerful and user-friendly Python interface. STEPS is free for use and is available at http://steps.sourceforge.net/ PMID:22574658

Modeling of dislocation channel width evolution in irradiated metals

DOE PAGES

Doyle, Peter J.; Benensky, Kelsa M.; Zinkle, Steven J.

2017-11-08

Defect-free dislocation channel formation has been reported to promote plastic instability during tensile testing via localized plastic flow, leading to a distinct loss of ductility and strain hardening in many low-temperature irradiated materials. In order to study the underlying mechanisms governing dislocation channel width and formation, the channel formation process is modeled via a simple stochastic dislocation-jog process dependent upon grain size, defect cluster density, and defect size. Dislocations traverse a field of defect clusters and jog stochastically upon defect interaction, forming channels of low defect-density. And based upon prior molecular dynamics (MD) simulations and in-situ experimental transmission electron microscopymore » (TEM) observations, each dislocation encounter with a dislocation loop or stacking fault tetrahedron (SFT) is assumed to cause complete absorption of the defect cluster, prompting the dislocation to jog up or down by a distance equal to half the defect cluster diameter. Channels are predicted to form rapidly and are comparable to reported TEM measurements for many materials. Predicted channel widths are found to be most strongly dependent on mean defect size and correlated well with a power law dependence on defect diameter and density, and distance from the dislocation source. Due to the dependence of modeled channel width on defect diameter and density, maximum channel width is predicted to slowly increase as accumulated dose increases. The relatively weak predicted dependence of channel formation width with distance, in accordance with a diffusion analogy, implies that after only a few microns from the source, most channels observed via TEM analyses may not appear to vary with distance because of limitations in the field-of-view to a few microns. Furthermore, examinations of the effect of the so-called “source-broadening” mechanism of channel formation showed that its effect is simply to add a minimum thickness to the channel without affecting channel dependence on the given parameters.« less

Modeling of dislocation channel width evolution in irradiated metals

NASA Astrophysics Data System (ADS)

Doyle, Peter J.; Benensky, Kelsa M.; Zinkle, Steven J.

2018-02-01

Defect-free dislocation channel formation has been reported to promote plastic instability during tensile testing via localized plastic flow, leading to a distinct loss of ductility and strain hardening in many low-temperature irradiated materials. In order to study the underlying mechanisms governing dislocation channel width and formation, the channel formation process is modeled via a simple stochastic dislocation-jog process dependent upon grain size, defect cluster density, and defect size. Dislocations traverse a field of defect clusters and jog stochastically upon defect interaction, forming channels of low defect-density. Based upon prior molecular dynamics (MD) simulations and in-situ experimental transmission electron microscopy (TEM) observations, each dislocation encounter with a dislocation loop or stacking fault tetrahedron (SFT) is assumed to cause complete absorption of the defect cluster, prompting the dislocation to jog up or down by a distance equal to half the defect cluster diameter. Channels are predicted to form rapidly and are comparable to reported TEM measurements for many materials. Predicted channel widths are found to be most strongly dependent on mean defect size and correlated well with a power law dependence on defect diameter and density, and distance from the dislocation source. Due to the dependence of modeled channel width on defect diameter and density, maximum channel width is predicted to slowly increase as accumulated dose increases. The relatively weak predicted dependence of channel formation width with distance, in accordance with a diffusion analogy, implies that after only a few microns from the source, most channels observed via TEM analyses may not appear to vary with distance because of limitations in the field-of-view to a few microns. Further, examinations of the effect of the so-called "source-broadening" mechanism of channel formation showed that its effect is simply to add a minimum thickness to the channel without affecting channel dependence on the given parameters.

Modeling of dislocation channel width evolution in irradiated metals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Doyle, Peter J.; Benensky, Kelsa M.; Zinkle, Steven J.

Defect-free dislocation channel formation has been reported to promote plastic instability during tensile testing via localized plastic flow, leading to a distinct loss of ductility and strain hardening in many low-temperature irradiated materials. In order to study the underlying mechanisms governing dislocation channel width and formation, the channel formation process is modeled via a simple stochastic dislocation-jog process dependent upon grain size, defect cluster density, and defect size. Dislocations traverse a field of defect clusters and jog stochastically upon defect interaction, forming channels of low defect-density. And based upon prior molecular dynamics (MD) simulations and in-situ experimental transmission electron microscopymore » (TEM) observations, each dislocation encounter with a dislocation loop or stacking fault tetrahedron (SFT) is assumed to cause complete absorption of the defect cluster, prompting the dislocation to jog up or down by a distance equal to half the defect cluster diameter. Channels are predicted to form rapidly and are comparable to reported TEM measurements for many materials. Predicted channel widths are found to be most strongly dependent on mean defect size and correlated well with a power law dependence on defect diameter and density, and distance from the dislocation source. Due to the dependence of modeled channel width on defect diameter and density, maximum channel width is predicted to slowly increase as accumulated dose increases. The relatively weak predicted dependence of channel formation width with distance, in accordance with a diffusion analogy, implies that after only a few microns from the source, most channels observed via TEM analyses may not appear to vary with distance because of limitations in the field-of-view to a few microns. Furthermore, examinations of the effect of the so-called “source-broadening” mechanism of channel formation showed that its effect is simply to add a minimum thickness to the channel without affecting channel dependence on the given parameters.« less

Orbital Dimer Model for the Spin-Glass State in Y 2 Mo 2 O 7

DOE PAGES

Thygesen, Peter M. M.; Paddison, Joseph A. M.; Zhang, Ronghuan; ...

2017-02-08

The formation of a spin glass generally requires that magnetic exchange interactions are both frustrated and disordered. Consequently, the origin of spin-glass behavior in Y 2Mo 2O 7-in which magnetic Mo 4+ ions occupy a frustrated pyrochlore lattice with minimal compositional disorder-has been a longstanding question. Here, we use neutron and x-ray pair-distribution function (PDF) analysis to develop a disorder model that resolves apparent incompatibilities between previously reported PDF, extended x-rayabsorption fine structure spectroscopy, and NMR studies, and provides a new and physical explanation of the exchange disorder responsible for spin-glass formation. We show that Mo 4+ ions displace accordingmore » to a local "two-in-two-out" rule on each Mo 4 tetrahedron, driven by orbital dimerization of Jahn-Teller active Mo 4+ ions. Long-range orbital order is prevented by the macroscopic degeneracy of dimer coverings permitted by the pyrochlore lattice. Cooperative O 2- displacements yield a distribution of Mo-O-Mo angles, which in turn introduces disorder into magnetic interactions. In conclusion, our study demonstrates experimentally how frustration of atomic displacements can assume the role of compositional disorder in driving a spin-glass transition.« less

Orbital Dimer Model for the Spin-Glass State in Y_{2}Mo_{2}O_{7}.

PubMed

Thygesen, Peter M M; Paddison, Joseph A M; Zhang, Ronghuan; Beyer, Kevin A; Chapman, Karena W; Playford, Helen Y; Tucker, Matthew G; Keen, David A; Hayward, Michael A; Goodwin, Andrew L

2017-02-10

The formation of a spin glass generally requires that magnetic exchange interactions are both frustrated and disordered. Consequently, the origin of spin-glass behavior in Y_{2}Mo_{2}O_{7}-in which magnetic Mo^{4+} ions occupy a frustrated pyrochlore lattice with minimal compositional disorder-has been a longstanding question. Here, we use neutron and x-ray pair-distribution function (PDF) analysis to develop a disorder model that resolves apparent incompatibilities between previously reported PDF, extended x-ray-absorption fine structure spectroscopy, and NMR studies, and provides a new and physical explanation of the exchange disorder responsible for spin-glass formation. We show that Mo^{4+} ions displace according to a local "two-in-two-out" rule on each Mo_{4} tetrahedron, driven by orbital dimerization of Jahn-Teller active Mo^{4+} ions. Long-range orbital order is prevented by the macroscopic degeneracy of dimer coverings permitted by the pyrochlore lattice. Cooperative O^{2-} displacements yield a distribution of Mo-O-Mo angles, which in turn introduces disorder into magnetic interactions. Our study demonstrates experimentally how frustration of atomic displacements can assume the role of compositional disorder in driving a spin-glass transition.

Maxillofacial fractures and craniocerebral injuries - stress propagation from face to neurocranium in a finite element analysis.

PubMed

Huempfner-Hierl, Heike; Schaller, Andreas; Hierl, Thomas

2015-04-21

Severe facial trauma is often associated with intracerebral injuries. So it seemed to be of interest to study stress propagation from face to neurocranium after a fistlike impact on the facial skull in a finite element analysis. A finite element model of the human skull without mandible consisting of nearly 740,000 tetrahedrons was built. Fistlike impacts on the infraorbital rim, the nasoorbitoethmoid region, and the supraorbital arch were simulated and stress propagations were depicted in a time-dependent display. Finite element simulation revealed von Mises stresses beyond the yield criterion of facial bone at the site of impacts and propagation of stresses in considerable amount towards skull base in the scenario of the fistlike impact on the infraorbital rim and on the nasoorbitoethmoid region. When impact was given on the supraorbital arch stresses seemed to be absorbed. As patients presenting with facial fractures have a risk for craniocerebral injuries attention should be paid to this and the indication for a CT-scan should be put widely. Efforts have to be made to generate more precise finite element models for a better comprehension of craniofacial and brain injury.

A Discrete Model for Color Naming

NASA Astrophysics Data System (ADS)

Menegaz, G.; Le Troter, A.; Sequeira, J.; Boi, J. M.

2006-12-01

The ability to associate labels to colors is very natural for human beings. Though, this apparently simple task hides very complex and still unsolved problems, spreading over many different disciplines ranging from neurophysiology to psychology and imaging. In this paper, we propose a discrete model for computational color categorization and naming. Starting from the 424 color specimens of the OSA-UCS set, we propose a fuzzy partitioning of the color space. Each of the 11 basic color categories identified by Berlin and Kay is modeled as a fuzzy set whose membership function is implicitly defined by fitting the model to the results of an ad hoc psychophysical experiment (Experiment 1). Each OSA-UCS sample is represented by a feature vector whose components are the memberships to the different categories. The discrete model consists of a three-dimensional Delaunay triangulation of the CIELAB color space which associates each OSA-UCS sample to a vertex of a 3D tetrahedron. Linear interpolation is used to estimate the membership values of any other point in the color space. Model validation is performed both directly, through the comparison of the predicted membership values to the subjective counterparts, as evaluated via another psychophysical test (Experiment 2), and indirectly, through the investigation of its exploitability for image segmentation. The model has proved to be successful in both cases, providing an estimation of the membership values in good agreement with the subjective measures as well as a semantically meaningful color-based segmentation map.

Multispacecraft Observations and 3D Structure of Electromagnetic Electron Phase-Space Holes

NASA Astrophysics Data System (ADS)

Holmes, J.; Ahmadi, N.; Ergun, R.; Wilder, F. D.; Newman, D. L.; Le Contel, O.; Torbert, R. B.; Burch, J. L.

2017-12-01

Electron phase-space holes are nonlinear plasma structures characterized by a unipolar trapping potential with a radial electric field. They commonly form from beam instabilities and other turbulent processes in many plasma environments. Due to their strong fields and long lifetimes, it has been hypothesized that phase-space holes can carry energy over long distances, contribute to large-scale currents, and accelerate individual particles to high energies. With electromagnetic field measurements at high cadence and precision on more than two spacecraft, we can compare the real 3D structure of electron phase-space holes to the models suggested by Andersson et al. (2009) and Treumann and Baumjohann (2012). In this case study, we consider a train of correlated electron phase-space holes observed by all four MMS spacecraft on the dusk flank within the magnetosphere. A number of the holes appear to pass directly through the 7 km tetrahedron formation. We use this data to compute the holes' phase velocity vector relative to the background magnetic field, and quantify their internal currents and associated magnetic moments. For these weak magnetic signatures, we find that the contribution from internal E×B0 currents is comparable to the v×E effect. This study will be interesting to compare with MMS observations in the magnetotail, which are expected to capture large, semi-relativistic phase-space holes with a strong magnetic component.

Finite Element Simulation of Articular Contact Mechanics with Quadratic Tetrahedral Elements

PubMed Central

Maas, Steve A.; Ellis, Benjamin J.; Rawlins, David S.; Weiss, Jeffrey A.

2016-01-01

Although it is easier to generate finite element discretizations with tetrahedral elements, trilinear hexahedral (HEX8) elements are more often used in simulations of articular contact mechanics. This is due to numerical shortcomings of linear tetrahedral (TET4) elements, limited availability of quadratic tetrahedron elements in combination with effective contact algorithms, and the perceived increased computational expense of quadratic finite elements. In this study we implemented both ten-node (TET10) and fifteen-node (TET15) quadratic tetrahedral elements in FEBio (www.febio.org) and compared their accuracy, robustness in terms of convergence behavior and computational cost for simulations relevant to articular contact mechanics. Suitable volume integration and surface integration rules were determined by comparing the results of several benchmark contact problems. The results demonstrated that the surface integration rule used to evaluate the contact integrals for quadratic elements affected both convergence behavior and accuracy of predicted stresses. The computational expense and robustness of both quadratic tetrahedral formulations compared favorably to the HEX8 models. Of note, the TET15 element demonstrated superior convergence behavior and lower computational cost than both the TET10 and HEX8 elements for meshes with similar numbers of degrees of freedom in the contact problems that we examined. Finally, the excellent accuracy and relative efficiency of these quadratic tetrahedral elements was illustrated by comparing their predictions with those for a HEX8 mesh for simulation of articular contact in a fully validated model of the hip. These results demonstrate that TET10 and TET15 elements provide viable alternatives to HEX8 elements for simulation of articular contact mechanics. PMID:26900037

Four-Spacecraft Magnetic Curvature and Vorticity Analyses on Kelvin-Helmholtz Waves in MHD Simulations

NASA Astrophysics Data System (ADS)

Kieokaew, Rungployphan; Foullon, Claire; Lavraud, Benoit

2018-01-01

Four-spacecraft missions are probing the Earth's magnetospheric environment with high potential for revealing spatial and temporal scales of a variety of in situ phenomena. The techniques allowed by these four spacecraft include the calculation of vorticity and the magnetic curvature analysis (MCA), both of which have been used in the study of various plasma structures. Motivated by curved magnetic field and vortical structures induced by Kelvin- Helmholtz (KH) waves, we investigate the robustness of the MCA and vorticity techniques when increasing (regular) tetrahedron sizes, to interpret real data. Here for the first time, we test both techniques on a 2.5-D MHD simulation of KH waves at the magnetopause. We investigate, in particular, the curvature and flow vorticity across KH vortices and produce time series for static spacecraft in the boundary layers. The combined results of magnetic curvature and vorticity further help us to understand the development of KH waves. In particular, first, in the trailing edge, the magnetic curvature across the magnetopause points in opposite directions, in the wave propagation direction on the magnetosheath side and against it on the magnetospheric side. Second, the existence of a "turnover layer" in the magnetospheric side, defined by negative vorticity for the duskside magnetopause, which persists in the saturation phase, is reminiscent of roll-up history. We found significant variations in the MCA measures depending on the size of the tetrahedron. This study lends support for cross-scale observations to better understand the nature of curvature and its role in plasma phenomena.

Crystal structure and chemistry of lithium-bearing trioctahedral micas-3T

USGS Publications Warehouse

Brigatti, M.F.; Kile, D.E.; Poppi, L.

2003-01-01

Chemical analyses and crystal structure refinements were performed on lithian siderophyllite-3T crystals from granitic pegmatites of the anorogenic Pikes Peak batholith (Colorado) to characterize the crystal chemistry and relations with trioctahedral lithium-bearing micas showing different stacking sequences. Chemical data show that the studied samples fall on the siderophyllite-polylithionite join, closer to the siderophyllite end-member. Single-crystal X-ray refinements were carried out on three samples (two of which were taken from core and rim of the same crystal) in space-group P31 12 (the agreement factor, Robs, varies between 0.034 and 0.036). Mean bond distances and mean electron counts of M1, M2 and M3 octahedral sites indicate an ordered cation distribution with M1 and M3 positions substantially larger than M2. In the sample with the largest iron content, the M2 mean electron count increases as well as the mean distance, whereas remains smaller than or . The tetrahedral cation-oxygen atom mean distances range from 1.614 to 1.638 A and from 1.663 to 1.678 A for T1 and T2 sites, respectively, being consistent with Al3+ enrichment in the T2 sites. The tetrahedral rotation angle, α, is generally small (3.1 ≤ α ≤ 4.6) and decreases with siderophyllite content. As Fe increases, the T1 tetrahedron becomes flatter (112.4 ≤ t1 ≤ 110.5??), whereas T2 tetrahedron distortion appears unchanged (110.7 ≤ T2 ≤ 110.9).

Mechanism of Properties of Noble ZnS-SiO2 Protection Layer for Phase Change Optical Disk Media

NASA Astrophysics Data System (ADS)

Tsu, David V.; Ohta, Takeo

2006-08-01

A ZnS-SiO2 composite dielectric is widely used in the optical stack designs of rewritable optical recording media as an index-matching medium and as a protection layer for the high-index chalcogenide (compound with sixth group element of S, Se, Te) phase change material used in these media. The addition of Si and O to ZnS is primarily intended to stabilize against crystalline grain growth of ZnS with high numbers of direct overwriting cycles. In this study, we carry out infrared (IR) spectroscopy to clarify the role of Si in this stabilization process. IR spectroscopy is performed on sputter as-deposited and annealed ZnS-SiO2 dielectric protection layers. We find that Si exists not in the SiO2 oxide phase but as [SiS4-nOn] tetrahedrons. Moreover, zinc and sulfur do not exist as ZnS, but in highly chemically disordered ZnS:O crystallites. The highly directional and rigid covalent bonds in the [SiS4-nOn] tetrahedrons are key to establishing thermal stability against the coalescence of ZnS. The importance of the Si-S bond also extends into a more thorough understanding of the low thermal conductivity of the ZnS-SiO2 material. The consideration of elastic implications allows us to predict an average phonon velocity less than 50% compared to that in SiO2. With this, we predict a thermal conductivity of 0.0067 W cm-1 K-1 for this material, which is in complete agreement with measured values.

Numerical simulation of groundwater flow in strongly anisotropic aquifers using multiple-point flux approximation method

NASA Astrophysics Data System (ADS)

Lin, S. T.; Liou, T. S.

2017-12-01

Numerical simulation of groundwater flow in anisotropic aquifers usually suffers from the lack of accuracy of calculating groundwater flux across grid blocks. Conventional two-point flux approximation (TPFA) can only obtain the flux normal to the grid interface but completely neglects the one parallel to it. Furthermore, the hydraulic gradient in a grid block estimated from TPFA can only poorly represent the hydraulic condition near the intersection of grid blocks. These disadvantages are further exacerbated when the principal axes of hydraulic conductivity, global coordinate system, and grid boundary are not parallel to one another. In order to refine the estimation the in-grid hydraulic gradient, several multiple-point flux approximation (MPFA) methods have been developed for two-dimensional groundwater flow simulations. For example, the MPFA-O method uses the hydraulic head at the junction node as an auxiliary variable which is then eliminated using the head and flux continuity conditions. In this study, a three-dimensional MPFA method will be developed for numerical simulation of groundwater flow in three-dimensional and strongly anisotropic aquifers. This new MPFA method first discretizes the simulation domain into hexahedrons. Each hexahedron is further decomposed into a certain number of tetrahedrons. The 2D MPFA-O method is then extended to these tetrahedrons, using the unknown head at the intersection of hexahedrons as an auxiliary variable along with the head and flux continuity conditions to solve for the head at the center of each hexahedron. Numerical simulations using this new MPFA method have been successfully compared with those obtained from a modified version of TOUGH2.

A diamond in the sky: an exclusion or normal situation?

NASA Astrophysics Data System (ADS)

Kochemasov, G. G.

2009-04-01

A diamond in the sky: an exclusion or normal situation? G. Kochemasov IGEM of the Russian Academy of Sciences, Moscow, Russia, kochem.36@mail.ru The September 2008 observation and imaging by the ESA-"Rosetta" spacecraft of the small asteroid (2867) Steins should have a rather deep impact at planetological thinking. The planetology community is accustomed to think that the only process making forms of small bodies is the impact (accretion) process. No other forces are considered as though there is none. But actually there is one mighty process - a wave process that affects all cosmic bodies by warping them in several (normally four) directions. An origin of these warping waves is quite simple. All cosmic bodies move (orbit) and rotate. After I. Kepler we know that all orbits are non-round but elliptical (time rounds them but ellipticity always remain), and this means that orbiting bodies periodically cyclically change their accelerations (speeding up and slowing down). Multiplied by masses these changes produce forces applied to the bodies and causing oscillations of their spheres. In rotating bodies (but all bodies rotate!) these oscillations are decomposed (split) into four orthogonal and diagonal directions. Interfering of these directions produces uplifting, subsiding and neutral tectonic blocks which are observed on any celestial body more or less clearly. The blocks dimensions depend on lengths of warping waves that acquire a stationary character in closed spheres. That is why celestial spheres are not like billiards-balls but consist of regularly placed depressions (lowlands) and highlands. The longest fundamental wave 1 produces ubiquitous tectonic dichotomy - an opposition of subsided and bulged hemispheres (segments). The Plato's tetrahedron is a structural expression of this configuration: in this simplest polyhedron there is an opposition of a vertex (bulging, extension) and a face (pressing in, contraction). A convexo-concave shape of small bodies is very typical [1]; in some viewpoints they look as tetrahedrons [2]. The first overtone of the fundamental wave - wave 2 - produces structural octahedron (diamond). Rarely in a full shape, more often in its parts {rectilinear crossing outlines) this shape is rather typical in many obtained images of small bodies [3]. Not perfection of this polyhedron in reality is due to its superposition on a tetrahedron structure and complication by wave structures of the lower ranges, like a cube, dodecahedron, and impacts. Still, in some cases "diamond" in the sky is rather clear - Yanus (PIA 06613), Steins. Dr. Schwehm's prediction of even larger asteroid "diamond' in shape of Lutetia is really significant [4]. If small bodies are able to demonstrate their natural polyhedron shapes due to negligible gravity, the larger bodies are reduced to a globe shape by a mighty gravity. Still their structural layout (ubiquitous dichotomy), some protruding vertices, edges and faces betray their polyhedron nature. In this relation, "mysterious" Saturn's northern hexagon is a reflection of three crossing tetrahedron faces making the fourth face, while the southern hurricane is an imprint of an opposite vertex. Thus looks a hidden polyhedron in a globe. ESA-Rosetta mission is a real clue to an adequate understanding, deciphering forces sculpturing celestial bodies. Images of asteroid Steins revealing its clear polyhedron (diamond) shape witness to an involvement of warping wave processes. References: [1] Kochemasov G.G. (1999) On convexo-concave shape of small celestial bodies // "Asteroids, Comets, Meteors" conference, Cornell Univ., U.S.A., July 1999, Abstract # 24. 22; [2] Kochemasov G.G. (2008) Plato' polyhedra as shapes of small icy satellites // Geophys. Res. Abstracts, Vol. 10, EGU2008-A-01271, CD-ROM ; [3] Kochemasov G.G. (1999) "Diamond" and "dumb-bells"-like shapes of celestial bodies induced by inertia-gravity waves // 30th Vernadsky-Brown microsymposium on comparative planetology, Abstracts, Moscow, Vernadsky Inst.,, 49-50; [4] ESA News. Steins: a diamond in the sky, 6 September, 2008 (http://www.esa.int/rosetta);

Comparative research of redundant strap down inertial navigation system based on different configuration schemes

NASA Astrophysics Data System (ADS)

Yu, Yuting; Cheng, Ming

2018-05-01

Aiming at various configuration scheme and inertial measurement units of Strapdown Inertial Navigation System, selected tetrahedron skew configuration and coaxial orthogonal configuration by nine low cost IMU to build system. Calculation and simulation the performance index, reliability and fault diagnosis ability of the navigation system. Analysis shows that the reliability and reconfiguration scheme of skew configuration is superior to the orthogonal configuration scheme, while the performance index and fault diagnosis ability of the system are similar. The work in this paper provides a strong reference for the selection of engineering applications.

Twofold orthogonal weavings on cuboids

PubMed Central

Kovács, Flórián

2016-01-01

Some closed polyhedral surfaces can be completely covered by two-way, twofold (rectangular) weaving of strands of constant width. In this paper, a construction for producing all possible geometries for such weavable cuboids is proposed: a theorem on spherical octahedra is proven first that all further theory is based on. The construction method of weavable cuboids itself relies on successive truncations of an initial tetrahedron and is also extended for cases of degenerate (unbounded) polyhedra. Arguments are mainly based on the plane geometry of the development of the respective polyhedra, in connection with some of three-dimensional projective properties of the same. PMID:27118910

EVA manipulation and assembly of space structure columns

NASA Technical Reports Server (NTRS)

Loughead, T. E.; Pruett, E. C.

1980-01-01

Assembly techniques and hardware configurations used in assembly of the basic tetrahedral cell by A7LB pressure-suited subjects in a neutral bouyancy simulator were studied. Eleven subjects participated in assembly procedures which investigated two types of structural members and two configurations of attachment hardware. The assembly was accomplished through extra-vehicular activity (EVA) only, EVA with simulated manned maneuvering unit (MMU), and EVA with simulated MMU and simulated remote manipulator system (RMS). Assembly times as low as 10.20 minutes per tetrahedron were achieved. Task element data, as well as assembly procedures, are included.

Critical Analysis of Nitramine Decomposition Data: Product Distributions from HMX and RDX Decomposition

DTIC Science & Technology

1985-06-01

12. It was stated that analysis of the gaseous products showed that they consisted of N2O, NO, N2, CO, CO2, F^CO and traces of N,* The products of...IR, UV and mass spectrometry. These were (yields summarized in Table 1) as follows: No 1 N2O, NO, CO2, CO, HCN, CH2O, and I^O. NO2 and a trace ...Ramirez, "Reaction of Gem-Nitronitroso Compounds with Triethyl Phosphite ," Tetrahedron, Vol. 29, p. 4195, 1973. J. Jappy and P.N. Preston

In situ transmission electron microscopy of individual carbon nanotetrahedron/ribbon structures in bending

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kohno, Hideo, E-mail: kohno.hideo@kochi-tech.ac.jp; Masuda, Yusuke

2015-05-11

When the direction of flattening of a carbon nanotube changes during growth mediated by a metal nanoparticle, a carbon nanotetrahedron is formed in the middle of the carbon nanoribbon. We report the bending properties of the carbon nanotetrahedron/nanoribbon structure using a micro-manipulator system in a transmission electron microscope. In many cases, bending occurs at an edge of the carbon nanotetrahedron. No significant change is observed in the tetrahedron's shape during bending, and the bending is reversible and repeatable. Our results show that the carbon nanotetrahedron/nanoribbon structure has good durability against mechanical bending.

A high volume cost efficient production macrostructuring process. [for silicon solar cell surface treatment

NASA Technical Reports Server (NTRS)

Chitre, S. R.

1978-01-01

The paper presents an experimentally developed surface macro-structuring process suitable for high volume production of silicon solar cells. The process lends itself easily to automation for high throughput to meet low-cost solar array goals. The tetrahedron structure observed is 0.5 - 12 micron high. The surface has minimal pitting with virtually no or very few undeveloped areas across the surface. This process has been developed for (100) oriented as cut silicon. Chemi-etched, hydrophobic and lapped surfaces were successfully texturized. A cost analysis as per Samics is presented.

Bell Inequalities and Group Symmetry

NASA Astrophysics Data System (ADS)

Bolonek-Lasoń, Katarzyna

2017-12-01

Recently the method based on irreducible representations of finite groups has been proposed as a tool for investigating the more sophisticated versions of Bell inequalities (V. Ugǔr Gűney, M. Hillery, Phys. Rev. A90, 062121 ([2014]) and Phys. Rev. A91, 052110 ([2015])). In the present paper an example based on the symmetry group S 4 is considered. The Bell inequality violation due to the symmetry properties of regular tetrahedron is described. A nonlocal game based on the inequalities derived is described and it is shown that the violation of Bell inequality implies that the quantum strategies outperform their classical counterparts.

New approach based on tetrahedral-mesh geometry for accurate 4D Monte Carlo patient-dose calculation

NASA Astrophysics Data System (ADS)

Han, Min Cheol; Yeom, Yeon Soo; Kim, Chan Hyeong; Kim, Seonghoon; Sohn, Jason W.

2015-02-01

In the present study, to achieve accurate 4D Monte Carlo dose calculation in radiation therapy, we devised a new approach that combines (1) modeling of the patient body using tetrahedral-mesh geometry based on the patient’s 4D CT data, (2) continuous movement/deformation of the tetrahedral patient model by interpolation of deformation vector fields acquired through deformable image registration, and (3) direct transportation of radiation particles during the movement and deformation of the tetrahedral patient model. The results of our feasibility study show that it is certainly possible to construct 4D patient models (= phantoms) with sufficient accuracy using the tetrahedral-mesh geometry and to directly transport radiation particles during continuous movement and deformation of the tetrahedral patient model. This new approach not only produces more accurate dose distribution in the patient but also replaces the current practice of using multiple 3D voxel phantoms and combining multiple dose distributions after Monte Carlo simulations. For routine clinical application of our new approach, the use of fast automatic segmentation algorithms is a must. In order to achieve, simultaneously, both dose accuracy and computation speed, the number of tetrahedrons for the lungs should be optimized. Although the current computation speed of our new 4D Monte Carlo simulation approach is slow (i.e. ~40 times slower than that of the conventional dose accumulation approach), this problem is resolvable by developing, in Geant4, a dedicated navigation class optimized for particle transportation in tetrahedral-mesh geometry.

Structure and optical properties of ZnO produced from microwave hydrothermal hydrolysis of tris(ethylenediamine)zinc nitrate complex

NASA Astrophysics Data System (ADS)

Mostafa, Nasser Y.; Heiba, Zein K.; Ibrahim, Mohamed M.

2015-01-01

ZnO powders were synthesized using a solution microwave hydrothermal hydrolysis process and tris(ethylenediamine)zinc nitrate {[Zn(en)3](NO3)2} (en = ethylenediamine) as a precursor. Hydrolysis of the precursor complex at different pH produced zinc oxide with a diversity of well-defined morphologies. The effect of hydrolysis pH values on the structural and optical properties has been explored using XRD, SEM, and UV-visible diffuse reflectance spectroscopy (DRS). At pH = 7.0, randomly dispersed rods were formed. Whereas flower-like morphologies were obtained by treating the complex precursor in water at pH = 10.0 and 12.0. The ZnO4 tetrahedrons are greatly affected by the pH value. The band gap decreased sharply with increasing the pH value from 7.0 to 10.0, then slightly decreased with further increasing the pH to 12.0. The relationship between band gap and both structure and surface defects of the samples is also discussed.

Nonlinear radiated MHD flow of nanoliquids due to a rotating disk with irregular heat source and heat flux condition

NASA Astrophysics Data System (ADS)

Mahanthesh, B.; Gireesha, B. J.; Shehzad, S. A.; Rauf, A.; Kumar, P. B. Sampath

2018-05-01

This research is made to visualize the nonlinear radiated flow of hydromagnetic nano-fluid induced due to rotation of the disk. The considered nano-fluid is a mixture of water and Ti6Al4V or AA7072 nano-particles. The various shapes of nanoparticles like lamina, column, sphere, tetrahedron and hexahedron are chosen in the analysis. The irregular heat source and nonlinear radiative terms are accounted in the law of energy. We used the heat flux condition instead of constant surface temperature condition. Heat flux condition is more relativistic and according to physical nature of the problem. The problem is made dimensionless with the help of suitable similarity constraints. The Runge-Kutta-Fehlberg scheme is adopted to find the numerical solutions of governing nonlinear ordinary differential systems. The solutions are plotted by considering the various values of emerging physical constraints. The effects of various shapes of nanoparticles are drawn and discussed.

The series Bi2Sr2Ca(n-1) Cu(n)O(2n+4) (1 less than or equal to n less than or equal to 5): Phase stability and superconducting properties

NASA Technical Reports Server (NTRS)

Deguire, Mark R.; Bansal, Narottam P.; Farrell, David E.; Finan, Valerie; Kim, Cheol J.; Hills, Bethanie J.; Allen, Christopher J.

1989-01-01

Phase relations at 850 and 870 C, melting transitions in air, oxygen, and helium were studied for Bi(2.1)Sr(1.9) CuO6 and for the Bi2Sr2Ca(n-1) Cu(n)O(2n+4) for n = 1, 2, 3, 4, 5, and infinity (CaCuO2). Up to 870 C, the n = 2 composition resides in the compatibility tetrahedron bounded by Bi(2+x)(Sr,Ca)(3-y) Cu2O8, (Sr,Ca)14 Cu24O41, Ca2CuO3, and a Bi-Sr-Ca-O phase. The n is greater than or equal to 3 compositions reside in the compatibility tetrahedron Bi(2+x)(Sr,Ca)(3-y) Cu2O8 - (Sr,Ca)14 Cu24O41 - Ca2CuO3 - CuO up to 850 C. However, Bi(2+x)Sr(4-y) Cu3O10 forms for n is greater than or equal to 3 after extended heating at 870 C. Bi(2+x)Sr(2-y) CuO6 and Bi(2+x)(Sr,Ca)(3-y) Cu2O8 melt in air at 914 C and 895 C respectively. During melting, all of the compositions studied lose 1 to 2 percent by weight of oxygen from the reduction of copper. Bi(2+x)Sr(2-y) CuO6, Bi(2+n)(Sr,Ca)(3-y) Cu2O8, and Bi(2+x)(Sr,Ca)(4-y) Cu3O10 exhibit crystallographic alignment in a magnetic field, with the c-axes orienting parallel to the field.

Dual source and dual detector arrays tetrahedron beam computed tomography for image guided radiotherapy.

PubMed

Kim, Joshua; Lu, Weiguo; Zhang, Tiezhi

2014-02-07

Cone-beam computed tomography (CBCT) is an important online imaging modality for image guided radiotherapy. But suboptimal image quality and the lack of a real-time stereoscopic imaging function limit its implementation in advanced treatment techniques, such as online adaptive and 4D radiotherapy. Tetrahedron beam computed tomography (TBCT) is a novel online imaging modality designed to improve on the image quality provided by CBCT. TBCT geometry is flexible, and multiple detector and source arrays can be used for different applications. In this paper, we describe a novel dual source-dual detector TBCT system that is specially designed for LINAC radiation treatment machines. The imaging system is positioned in-line with the MV beam and is composed of two linear array x-ray sources mounted aside the electrical portal imaging device and two linear arrays of x-ray detectors mounted below the machine head. The detector and x-ray source arrays are orthogonal to each other, and each pair of source and detector arrays forms a tetrahedral volume. Four planer images can be obtained from different view angles at each gantry position at a frame rate as high as 20 frames per second. The overlapped regions provide a stereoscopic field of view of approximately 10-15 cm. With a half gantry rotation, a volumetric CT image can be reconstructed having a 45 cm field of view. Due to the scatter rejecting design of the TBCT geometry, the system can potentially produce high quality 2D and 3D images with less radiation exposure. The design of the dual source-dual detector system is described, and preliminary results of studies performed on numerical phantoms and simulated patient data are presented.

Dual source and dual detector arrays tetrahedron beam computed tomography for image guided radiotherapy

NASA Astrophysics Data System (ADS)

Kim, Joshua; Lu, Weiguo; Zhang, Tiezhi

2014-02-01

Cone-beam computed tomography (CBCT) is an important online imaging modality for image guided radiotherapy. But suboptimal image quality and the lack of a real-time stereoscopic imaging function limit its implementation in advanced treatment techniques, such as online adaptive and 4D radiotherapy. Tetrahedron beam computed tomography (TBCT) is a novel online imaging modality designed to improve on the image quality provided by CBCT. TBCT geometry is flexible, and multiple detector and source arrays can be used for different applications. In this paper, we describe a novel dual source-dual detector TBCT system that is specially designed for LINAC radiation treatment machines. The imaging system is positioned in-line with the MV beam and is composed of two linear array x-ray sources mounted aside the electrical portal imaging device and two linear arrays of x-ray detectors mounted below the machine head. The detector and x-ray source arrays are orthogonal to each other, and each pair of source and detector arrays forms a tetrahedral volume. Four planer images can be obtained from different view angles at each gantry position at a frame rate as high as 20 frames per second. The overlapped regions provide a stereoscopic field of view of approximately 10-15 cm. With a half gantry rotation, a volumetric CT image can be reconstructed having a 45 cm field of view. Due to the scatter rejecting design of the TBCT geometry, the system can potentially produce high quality 2D and 3D images with less radiation exposure. The design of the dual source-dual detector system is described, and preliminary results of studies performed on numerical phantoms and simulated patient data are presented.

Self-Assembled DNA Tetrahedral Scaffolds for the Construction of Electrochemiluminescence Biosensor with Programmable DNA Cyclic Amplification.

PubMed

Feng, Qiu-Mei; Guo, Yue-Hua; Xu, Jing-Juan; Chen, Hong-Yuan

2017-05-24

A novel DNA tetrahedron-structured electrochemiluminescence (ECL) platform for bioanalysis with programmable DNA cyclic amplification was developed. In this work, glucose oxidase (GOD) was labeled to a DNA sequence (S) as functional conjugation (GOD-S), which could hybridize with other DNA sequences (L and P) to form GOD-S:L:P probe. In the presence of target DNA and a help DNA (A), the programmable DNA cyclic amplification was activated and released GOD-S via toehold-mediated strand displacement. Then, the obtained GOD-S was further immobilized on the DNA tetrahedral scaffolds with a pendant capture DNA and Ru(bpy) 3 2+ -conjugated silica nanoparticles (RuSi NPs) decorated on the electrode surface. Thus, the amount of GOD-S assembled on the electrode surface depended on the concentration of target DNA and GOD could catalyze glucose to generate H 2 O 2 in situ. The ECL signal of Ru(bpy) 3 2+ -TPrA system was quenched by the presence of H 2 O 2 . By integrating the programmable DNA cyclic amplification and in situ generating H 2 O 2 as Ru(bpy) 3 2+ ECL quencher, a sensitive DNA tetrahedron-structured ECL sensing platform was proposed for DNA detection. Under optimized conditions, this biosensor showed a wide linear range from 100 aM to 10 pM with a detection limit of 40 aM, indicating a promising application in DNA analysis. Furthermore, by labeling GOD to different recognition elements, the proposed strategy could be used for the detection of various targets. Thus, this programmable cascade amplification strategy not only retains the high selectivity and good capturing efficiency of tetrahedral-decorated electrode surface but also provides potential applications in the construction of ECL biosensor.

Heterometal silver/copper(I) modulated thermochromism of two isostructural iodoplumbates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Honghong; Yu, Tanlai; An, Li

2015-01-15

Two isostructrual heterometallic iodoplumbates [Y(DMF){sub 8}]{sub 2n}[Pb{sub 7}M{sub 2}I{sub 22}]{sub n} [M=Cu(1), Ag(2)] have been prepared. Chargely balanced by [Y(DMF){sub 8}]{sup 3+}, [Pb{sub 7}M{sub 2}I{sub 22}]{sub n}{sup 6n−} displays a 1D zigzag chain constructed from MI{sub 4} tetrahedron and Pb{sub 7}I{sub 24} unit similar to a fragment of commonly observed (PbI{sub 3}){sub n}{sup n−} chain. Their band gaps (Eg) can be estimated as 2.66 and 2.72 eV, revealing potential semiconducting properties. Interestingly, thermochromism exhibits different response to the temperature for two compounds, which is verified by the diffuse-reflectance UV–visible spectra and crystallographic data at different temperatures. Moreover, this phenomenon ismore » attributed to the difference of heterometal Ag and Cu(I). - Graphical abstract: Two isostructrual heterometallic iodoplumbates [Y(DMF){sub 8}]{sub 2n}[Pb{sub 7}M{sub 2}I{sub 22}]{sub n} [M=Cu(1),Ag(2)] have been prepared. [Pb{sub 7}M{sub 2}I{sub 22}]{sub n}{sup 6n−} displays a 1D zigzag chain constructed from MI{sub 4} tetrahedron and Pb{sub 7}I{sub 24} unit similar to a fragment of commonly observed (PbI{sub 3}){sub n}{sup n−} chain. Interestingly, the thermochromism for two compounds exhibits different response to the temperature, which is attributed to the difference of heterometal Ag and Cu. - Highlights: • Two isostructrual heterometallic iodoplumbates have been prepared. • Single-crystal-X-ray diffraction data were collected at different temperatures. • Spectroscopic characterization showed semiconducting and thermochromic properties. • The difference of thermochromic properties for two compounds was studied.« less

Boundary Recovery For Delaunay Tetrahedral Meshes Using Local Topological Transformations

PubMed Central

Ghadyani, Hamid; Sullivan, John; Wu, Ziji

2009-01-01

Numerous high-quality, volume mesh-generation systems exist. However, no strategy can address all geometry situations without some element qualities being compromised. Many 3D mesh generation algorithms are based on Delaunay tetrahedralization which frequently fails to preserve the input boundary surface topology. For biomedical applications, this surface preservation can be critical as they usually contain multiple material regions of interest coherently connected. In this paper we present an algorithm as a post-processing method that optimizes local regions of compromised element quality and recovers the original boundary surface facets (triangles) regardless of the original mesh generation strategy. The algorithm carves out a small sub-volume in the vicinity of the missing boundary facet or compromised element, creating a cavity. If the task is to recover a surface boundary facet, a natural exit hole in the cavity will be present. This hole is patched with the missing boundary surface face first followed by other patches to seal the cavity. If the task was to improve a compromised region, then the cavity is already sealed. Every triangular facet of the cavity shell is classified as an active face and can be connected to another shell node creating a tetrahedron. In the process the base of the tetrahedron is removed from the active face list and potentially 3 new active faces are created. This methodology is the underpinnings of our last resort method. Each active face can be viewed as the trunk of a tree. An exhaustive breath and depth search will identify all possible tetrahedral combinations to uniquely fill the cavity. We have streamlined this recursive process reducing the time complexity by orders of magnitude. The original surfaces boundaries (internal and external) are fully restored and the quality of compromised regions improved. PMID:20305743

Simulation of interaction of damage agents of different shape with shaped-charge munition

NASA Astrophysics Data System (ADS)

Radchenko, P. A.; Batuev, S. P.; Radchenko, A. V.; Tukaev, A. M.

2017-01-01

The present paper studies the influence of the shape of projectile (damage agent) on its penetration capability. Steel projectiles of different shape have been considered as damage agents: sphere, regular tetrahedron, cube, cylinder and plate. The weight of projectiles has been kept the same. Antitank grenade has been used as a target. The study has been conducted by means of numerical simulation using finite element analysis. The simulation is three-dimensional. Behavior of materials has been described by elasto-plastic model taking into consideration the fracture and fragmentation of interacting bodies. The speed of interaction has been considered within the range of 800 to 2000 m/s. Research results demonstrated significant influence of the projectile shape on its penetration capability. Projectile in the shape of elongated cylinder has shown better penetration capability. Considering the weight of damage agents (except for sphere and plate) their maximum penetration capability has been reached at the speed of 1400 m/s. Increase of the speed of interaction has been followed by intensive fracture of damage agents and their penetration capability thus has worsened.

Luminescence of silicon dioxide different polymorph modification: Silica glass, α-quartz, stishovite, coesite

DOE Office of Scientific and Technical Information (OSTI.GOV)

Trukhin, A. N., E-mail: truhins@cfi.lu.lv

2014-10-21

Stishovite, coesite, oxygen deficient silica glass as well as irradiated α-quartz, exhibit two luminescence bands: a blue one and an UV one both excitable in the range within optical gap. There are similarities in spectral position and in luminescence decay kinetics among centers in these materials. The interpretation was done on the model of Oxygen Deficient Centers (ODC) [1]. The ODC(II) or twofold coordinated silicon and ODC(I) are distinguished. ODC(I) is object of controversial interpretation. The Si-Si oxygen vacancy [2] and complex defect including latent twofold coordinated silicon [3] are proposed. Remarkably, this luminescence center does not exist in asmore » grown crystalline α-quartz. However, destructive irradiation of α-quartz crystals with fast neutrons, γ rays, or dense electron beams [4–6] creates ODC(I) like defect. In tetrahedron structured coesite the self trapped exciton (STE) luminescence observed with high energetic yield (∼30%) like in α-quartz crystals. STE in coesite coexists with oxygen deficient-like center. In octahedron structured stishovite STE was not found and only ODC exists.« less

HPLC-DAD-MS Profiling of Polyphenols Responsible for the Yellow-Orange Color in Apple Juices of Different French Cider Apple Varieties.

PubMed

Le Deun, Erell; Van der Werf, Remmelt; Le Bail, Gildas; Le Quéré, Jean-Michel; Guyot, Sylvain

2015-09-09

The pigments responsible for the yellow-orange coloration of apple juices have remained largely unknown up to now. Four French cider apple juices were produced in conditions similar to those used in the cider-making industry. The oxidized juices, characterized using the CIE L a b parameters, displayed various colors depending on the apple variety and native phenolic composition. HPLC-DAD-MS revealed contrasting pigment profiles related to oxidized tanning and nontanning molecules. The latter were divided into two groups according to their polarity and their visible spectra. With regard to phenolic classes, flavanol monomers and hydroxycinnamic acids played an essential role in the formation of oxidation products. Interestingly, dihydrochalcones appeared to include precursors of some yellow compounds. Indeed, the yellow pigment phloretin xyloglucoside oxidation product (PXGOPj), derived from phloretin xyloglucoside, was clearly identified in apple juices as a xyloglucose analogue of the yellow pigment phloridzin oxidation product (POPj), previously characterized in a model solution by Le Guernevé et al. (Tetrahedron Lett. 2004, 45 (35), 6673-6677).

Spin-1/2 Heisenberg antiferromagnet on the pyrochlore lattice: An exact diagonalization study

NASA Astrophysics Data System (ADS)

Chandra, V. Ravi; Sahoo, Jyotisman

2018-04-01

We present exact diagonalization calculations for the spin-1/2 nearest-neighbor antiferromagnet on the pyrochlore lattice. We study a section of the lattice in the [111] direction and analyze the Hamiltonian of the breathing pyrochlore system with two coupling constants J1 and J2 for tetrahedra of different orientations and investigate the evolution of the system from the limit of disconnected tetrahedra (J2=0 ) to a correlated state at J1=J2 . We evaluate the low-energy spectrum, two and four spin correlations, and spin chirality correlations for a system size of up to 36 sites. The model shows a fast decay of spin correlations and we confirm the presence of several singlet excitations below the lowest magnetic excitation. We find chirality correlations near J1=J2 to be small at the length scales available at this system size. Evaluation of dimer-dimer correlations and analysis of the nature of the entanglement of the tetrahedral unit shows that the triplet sector of the tetrahedron contributes significantly to the ground-state entanglement at J1=J2 .

Finite element simulation of articular contact mechanics with quadratic tetrahedral elements.

PubMed

Maas, Steve A; Ellis, Benjamin J; Rawlins, David S; Weiss, Jeffrey A

2016-03-21

Although it is easier to generate finite element discretizations with tetrahedral elements, trilinear hexahedral (HEX8) elements are more often used in simulations of articular contact mechanics. This is due to numerical shortcomings of linear tetrahedral (TET4) elements, limited availability of quadratic tetrahedron elements in combination with effective contact algorithms, and the perceived increased computational expense of quadratic finite elements. In this study we implemented both ten-node (TET10) and fifteen-node (TET15) quadratic tetrahedral elements in FEBio (www.febio.org) and compared their accuracy, robustness in terms of convergence behavior and computational cost for simulations relevant to articular contact mechanics. Suitable volume integration and surface integration rules were determined by comparing the results of several benchmark contact problems. The results demonstrated that the surface integration rule used to evaluate the contact integrals for quadratic elements affected both convergence behavior and accuracy of predicted stresses. The computational expense and robustness of both quadratic tetrahedral formulations compared favorably to the HEX8 models. Of note, the TET15 element demonstrated superior convergence behavior and lower computational cost than both the TET10 and HEX8 elements for meshes with similar numbers of degrees of freedom in the contact problems that we examined. Finally, the excellent accuracy and relative efficiency of these quadratic tetrahedral elements was illustrated by comparing their predictions with those for a HEX8 mesh for simulation of articular contact in a fully validated model of the hip. These results demonstrate that TET10 and TET15 elements provide viable alternatives to HEX8 elements for simulation of articular contact mechanics. Copyright © 2016 Elsevier Ltd. All rights reserved.

A Novel Method to Compute Breathing Volumes via Motion Capture Systems: Design and Experimental Trials.

PubMed

Massaroni, Carlo; Cassetta, Eugenio; Silvestri, Sergio

2017-10-01

Respiratory assessment can be carried out by using motion capture systems. A geometrical model is mandatory in order to compute the breathing volume as a function of time from the markers' trajectories. This study describes a novel model to compute volume changes and calculate respiratory parameters by using a motion capture system. The novel method, ie, prism-based method, computes the volume enclosed within the chest by defining 82 prisms from the 89 markers attached to the subject chest. Volumes computed with this method are compared to spirometry volumes and to volumes computed by a conventional method based on the tetrahedron's decomposition of the chest wall and integrated in a commercial motion capture system. Eight healthy volunteers were enrolled and 30 seconds of quiet breathing data collected from each of them. Results show a better agreement between volumes computed by the prism-based method and the spirometry (discrepancy of 2.23%, R 2  = .94) compared to the agreement between volumes computed by the conventional method and the spirometry (discrepancy of 3.56%, R 2  = .92). The proposed method also showed better performances in the calculation of respiratory parameters. Our findings open up prospects for the further use of the new method in the breathing assessment via motion capture systems.

ALI (Autonomous Lunar Investigator): Revolutionary Approach to Exploring the Moon with Addressable Reconfigurable Technology

NASA Technical Reports Server (NTRS)

Clark, P. E.; Curtis, S. A.; Rilee, M. L.; Floyd, S. R.

2005-01-01

Addressable Reconfigurable Technology (ART) based structures: Mission Concepts based on Addressable Reconfigurable Technology (ART), originally studied for future ANTS (Autonomous Nanotechnology Swarm) Space Architectures, are now being developed as rovers for nearer term use in lunar and planetary surface exploration. The architecture is based on the reconfigurable tetrahedron as a building block. Tetrahedra are combined to form space-filling networks, shaped for the required function. Basic structural components are highly modular, addressable arrays of robust nodes (tetrahedral apices) from which highly reconfigurable struts (tetrahedral edges), acting as supports or tethers, are efficiently reversibly deployed/stowed, transforming and reshaping the structures as required.

Computation of an Underexpanded 3-D Rectangular Jet by the CE/SE Method

NASA Technical Reports Server (NTRS)

Loh, Ching Y.; Himansu, Ananda; Wang, Xiao Y.; Jorgenson, Philip C. E.

2000-01-01

Recently, an unstructured three-dimensional space-time conservation element and solution element (CE/SE) Euler solver was developed. Now it is also developed for parallel computation using METIS for domain decomposition and MPI (message passing interface). The method is employed here to numerically study the near-field of a typical 3-D rectangular under-expanded jet. For the computed case-a jet with Mach number Mj = 1.6. with a very modest grid of 1.7 million tetrahedrons, the flow features such as the shock-cell structures and the axis switching, are in good qualitative agreement with experimental results.

Low-temperature methyl group dynamics of hexamethylbenzene in crystalline and glassy matrices as studied by 2H NMR

NASA Astrophysics Data System (ADS)

Börner, K.; Diezemann, G.; Rössler, E.; Vieth, H. M.

1991-07-01

2H NMR spectra of hexamethylbenzene (HMB) in protonated crystalline and amorphous matrices at low temperatures are presented. All spectra reveal lineshape changes which can be attributed to methyl group tunnelling. Compared to neat HMB, a drastic increase of the tunnelling frequency is found for all systems. This indicates that the hindering potential originates predominantly from intermolecular forces. We studied the temperature dependence of these spectra and the spin-lattice relaxation in order to exclude a distribution of motional correlation times describing a thermally activated process. In addition, we find a distortion of the methyl tetrahedron.

Cationic Bulk Polymerization of Vinyl Ethers in the Liquid Crystalline Phase

DTIC Science & Technology

1991-10-30

mesophase, if any, cannot alone be responsible for the unusual results obtained in this study. Table 3 . Polymerization of’ 2 -[(4-cyano-4’-biphenvl)oxy...NCC 11-H-( /C20 \\ / z 0 h ab cd e f S(7.43-7.47) Li (1.27-1.73) d (6.88-6.93) ab(7.53-7.64) ( 3 8 - , 4 9 h ( 3 .4 4 ) 10 9 8 7 6 5 4 3 2 1 0 Figure...Macromol. Sci.-Rev. Makromol. Chem. 171, 137 (1979) 2 . C. M. Paleos, Chem. Soc. Rev. 14, 45 (1985) 3 . R. G. Weiss, Tetrahedron 44, 3413 (1988) 4. D. J

Generalized Momentum Control of the Spin-Stabilized Magnetospheric Multiscale Formation

NASA Technical Reports Server (NTRS)

Queen, Steven Z.; Shah, Neerav; Benegalrao, Suyog S.; Blackman, Kathie

2015-01-01

The Magnetospheric Multiscale (MMS) mission consists of four identically instrumented, spin-stabilized observatories elliptically orbiting the Earth in a tetrahedron formation. The on-board attitude control system adjusts the angular momentum of the system using a generalized thruster-actuated control system that simultaneously manages precession, nutation and spin. Originally developed using Lyapunov control-theory with rate-feedback, a published algorithm has been augmented to provide a balanced attitude/rate response using a single weighting parameter. This approach overcomes an orientation sign-ambiguity in the existing formulation, and also allows for a smoothly tuned-response applicable to both a compact/agile spacecraft, as well as one with large articulating appendages.

Poisson equation for the Mercedes diagram in string theory at genus one

NASA Astrophysics Data System (ADS)

Basu, Anirban

2016-03-01

The Mercedes diagram has four trivalent vertices which are connected by six links such that they form the edges of a tetrahedron. This three-loop Feynman diagram contributes to the {D}12{{ R }}4 amplitude at genus one in type II string theory, where the vertices are the points of insertion of the graviton vertex operators, and the links are the scalar propagators on the toroidal worldsheet. We obtain a modular invariant Poisson equation satisfied by the Mercedes diagram, where the source terms involve one- and two-loop Feynman diagrams. We calculate its contribution to the {D}12{{ R }}4 amplitude.

Resolution-independent surface rendering using programmable graphics hardware

DOEpatents

Loop, Charles T.; Blinn, James Frederick

2008-12-16

Surfaces defined by a Bezier tetrahedron, and in particular quadric surfaces, are rendered on programmable graphics hardware. Pixels are rendered through triangular sides of the tetrahedra and locations on the shapes, as well as surface normals for lighting evaluations, are computed using pixel shader computations. Additionally, vertex shaders are used to aid interpolation over a small number of values as input to the pixel shaders. Through this, rendering of the surfaces is performed independently of viewing resolution, allowing for advanced level-of-detail management. By individually rendering tetrahedrally-defined surfaces which together form complex shapes, the complex shapes can be rendered in their entirety.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

A new steel jacket design by Aker Engineering A.S. suitable for use in construction of platforms in 50m of water results in a 47% saving of steel as compared to conventional designs. Modifications of the design extends its usefulness to 150m of water with steel savings of 20 to 30%. A node design is used, and all nodes except the top and bottom ones are identical. The basic shape is a tetrahedron and all steel members are cylindrical with the same outside diameter but with different wall thickness where more or less strength is needed. Other advantages of this designmore » are ease and speed of fabrication. The tetratower is compared with the more conventional 8-legged jacket. (BLM)« less

Novel FeII and CoII Complexes of Natural Product Tryptanthrin: Synthesis and Binding with G-Quadruplex DNA

PubMed Central

Zhong, Yi-ning; Zhang, Yan; Gu, Yun-qiong; Wu, Shi-yun; Shen, Wen-ying

2016-01-01

Tryptanthrin is one of the most important members of indoloquinoline alkaloids. We obtained this alkaloid from Isatis. Two novel FeII and CoII complexes of tryptanthrin were first synthesized. Single-crystal X-ray diffraction analyses show that these complexes display distorted four-coordinated tetrahedron geometry via two heterocyclic nitrogen and oxygen atoms from tryptanthrin ligand. Binding with G-quadruplex DNA properties revealed that both complexes were found to exhibit significant interaction with G-quadruplex DNA. This study may potentially serve as the basis of future rational design of metal-based drugs from natural products that target the G-quadruplex DNA. PMID:27698647

Toward the Understanding of MNEI Sweetness from Hydration Map Surfaces

PubMed Central

De Simone, Alfonso; Spadaccini, Roberta; Temussi, Piero A.; Fraternali, Franca

2006-01-01

The binding mechanism of sweet proteins to their receptor, a G-protein-coupled receptor, is not supported by direct structural information. In principle, the key groups responsible for biological activity (glucophores) can be localized on a small structural unit (sweet finger) or spread on a larger surface area. A recently proposed model, called “wedge model”, implies a large surface of interaction with the receptor. To explore this model in greater detail, it is necessary to examine the physicochemical features of the surfaces of sweet proteins, since their interaction with the receptor, with respect to that of small sweeteners, is more dependent on general physicochemical properties of the interface, such as electrostatic potential and hydration. In this study, we performed exhaustive molecular dynamics simulations in explicit water of the sweet protein MNEI and of its structural mutant G-16A, whose sweetness is one order of magnitude lower than that of MNEI. Solvent density and self-diffusion calculated from molecular dynamics simulations suggest a likely area of interaction delimited by four stretches arranged as a tetrahedron whose shape is complementary to that of a cavity on the surface of the receptor, in agreement with the wedge model. The suggested area of interaction is amazingly consistent with known mutagenesis data. In addition, the asymmetric hydration of the only helix in both proteins hints at a specific role for this secondary structure element in orienting the protein during the binding process. PMID:16461400

Methanol Synthesis from CO2 Hydrogenation over a Pd4/In2O3 Model Catalyst: A Combined DFT and Kinetic Study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ye, Jingyun; Liu, Changjun; Mei, Donghai

2014-08-01

Methanol synthesis from CO2 hydrogenation on Pd4/In2O3 has been investigated using density functional theory (DFT) and microkinetic modeling. In this study, three possible routes in the reaction network of CO2 + H2 → CH3OH + H2O have been examined. Our DFT results show that the HCOO route competes with the RWGS route whereas a high activation barrier kinetically blocks the HCOOH route. DFT results also suggest that H2COO* + H* ↔ H2CO* +OH* and cis-COOH* + H* ↔CO* + H2O* are the rate limiting steps in the HCOO route and the RWGS route, respectively. Microkinetic modeling results demonstrate that themore » HCOO route is the dominant reaction route for methanol synthesis from CO2 hydrogenation. We found that the activation of H adatom on the small Pd cluster and the presence of H2O on the In2O3 substrate play important roles in promoting the methanol synthesis. The hydroxyl adsorbed at the interface of Pd4/In2O3 induces the transformation of the supported Pd4 cluster from a butterfly structure into a tetrahedron structure. This important structure change not only indicates the dynamical nature of the supported nanoparticle catalyst structure during the reaction but also shifts the final hydrogenation step from H2COH to CH3O.« less

Entangled tetrahedron ground state and excitations of the magnetoelectric skyrmion material Cu2OSeO3

NASA Astrophysics Data System (ADS)

Romhányi, Judit; van den Brink, Jeroen; Rousochatzakis, Ioannis

2014-10-01

The strongly correlated cuprate Cu2OSeO3 has been recently identified as the first insulating system exhibiting a skyrmion lattice phase. Using a microscopic multiboson theory for its magnetic ground state and excitations, we establish the presence of two distinct types of modes: a low-energy manifold that includes a gapless Goldstone mode and a set of weakly dispersive high-energy magnons. These spectral features are the most direct signatures of the fact that the essential magnetic building blocks of Cu2OSeO3 are not individual Cu spins, but rather weakly coupled Cu4 tetrahedra. Several of the calculated excitation energies are in excellent agreement with terahertz electron spin resonance, Raman, and far-infrared experiments, while the magnetoelectric effect determined within the present quantum-mechanical framework is also fully consistent with experiments, giving strong evidence in the entangled Cu4 tetrahedra picture of Cu2OSeO3 . The predicted energy and momentum dependence of the dipole and quadrupole spin structure factors call for further experimental tests of this picture.

Structure analysis on synthetic emerald crystals

NASA Astrophysics Data System (ADS)

Lee, Pei-Lun; Lee, Jiann-Shing; Huang, Eugene; Liao, Ju-Hsiou

2013-05-01

Single crystals of emerald synthesized by means of the flux method were adopted for crystallographic analyses. Emerald crystals with a wide range of Cr3+-doping content up to 3.16 wt% Cr2O3 were examined by X-ray single crystal diffraction refinement method. The crystal structures of the emerald crystals were refined to R 1 (all data) of 0.019-0.024 and w R 2 (all data) of 0.061-0.073. When Cr3+ substitutes for Al3+, the main adjustment takes place in the Al-octahedron and Be-tetrahedron. The effect of substitution of Cr3+ for Al3+ in the beryl structure results in progressively lengthening of the Al-O distance, while the length of the other bonds remains nearly unchanged. The substitution of Cr3+ for Al3+ may have caused the expansion of a axis, while keeping the c axis unchanged in the emerald lattice. As a consequence, the Al-O-Si and Al-O-Be bonding angles are found to decrease, while the angle of Si-O-Be increases as the Al-O distance increases during the Cr replacement.

Operative contractility: a functional concept of the inotropic state.

PubMed

Curiel, Roberto; Perez-Gonzalez, Juan; Torres, Edwar; Landaeta, Ruben; Cerrolaza, Miguel

2005-10-01

1. Initial unsuccessful attempts to evaluate ventricular function in terms of the 'heart as a pump' led to focusing on the 'heart as a muscle' and to the concept of myocardial contractility. However, no clinically ideal index exists to assess the contractile state. The aim of the present study was to develop a mathematical model to assess cardiac contractility. 2. A tri-axial system was conceived for preload (PL), afterload (AL) and contractility, where stroke volume (SV) was represented as the volume of the tetrahedron. Based on this model, 'operative' contractility ('OperCon') was calculated from the readily measured values of PL, AL and SV. The model was tested retrospectively under a variety of different experimental and clinical conditions, in 71 studies in humans and 29 studies in dogs. A prospective echocardiographic study was performed in 143 consecutive subjects to evaluate the ability of the model to assess contractility when SV and PL were measured volumetrically (mL) or dimensionally (cm). 3. With inotropic interventions, OperCon changes were comparable to those of ejection fraction (EF), velocity of shortening (Vcf) and dP/dt-max. Only with positive inotropic interventions did elastance (Ees) show significantly larger changes. With load manipulations, OperCon showed significantly smaller changes than EF and Ees and comparable changes to Vcf and dP/dt-max. Values of OperCon were similar when AL was represented by systolic blood pressure or wall stress and when volumetric or dimensional values were used. 4. Operative contractility is a reliable, simple and versatile method to assess cardiac contractility.

Numerical simulation of the interaction of elements of active protection with metal barriers

NASA Astrophysics Data System (ADS)

Radchenko, P. A.; Batuev, S. P.; Radchenko, A. V.

2017-10-01

The present paper is aimed at working out the algorithm of multi-contact interaction of solid bodies; it studies the influence of the shape of projectile (damage agent) on its penetration capability. Steel projectiles of different shape have been considered as damage agents: sphere, regular tetrahedron, cube, cylinder and plate. The weight of projectiles has been kept the same. Antitank grenade has been used as a target. The study has been conducted by means of numerical simulation using finite element analysis. The simulation is three-dimensional. Behavior of materials has been described by elasto-plastic model taking into consideration the fracture and fragmentation of interacting bodies. The speed of interaction has been considered within the range of 800 to 2000 m/s. Research results demonstrated significant influence of the projectile shape on its penetration capability. Projectile in the shape of elongated cylinder has shown better penetration capability. Considering the weight of damage agents (except for sphere and plate) their maximum penetration capability has been reached at the speed of 1400 m/s. Increase of the speed of interaction has been followed by intensive fracture of damage agents and their penetration capability thus has worsened.

Interaction of the stream of the striking elements with barriers and cumulative ammunition

NASA Astrophysics Data System (ADS)

Radchenko, A. V.; Radchenko, P. A.; Batuev, S. P.

2018-01-01

This paper is aimed at working out the algorithm of multi-contact interaction of solid bodies; it studies the influence of the shape of projectile (damage agent) on its penetration capability. Steel projectiles of different shape have been considered as damage agents: sphere, regular tetrahedron, cube, cylinder and plate. The weight of projectiles has been kept the same. Antitank grenade has been used as a target. The study has been conducted by means of numerical simulation using finite element analysis. The simulation is three-dimensional. Behavior of materials has been described by elastic-plastic model taking into consideration the fracture and fragmentation of interacting bodies. The speed of interaction has been considered within the range of 800 to 2000 m/s. Research results demonstrated significant influence of the projectile shape on its penetration capability. Projectile in the shape of elongated cylinder has shown better penetration capability. Considering the weight of damage agents (except for sphere and plate) their maximum penetration capability has been reached at the speed of 1400 m/s. Increase of the speed of interaction has been followed by intensive fracture of damage agents and their penetration capability thus has worsened.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thygesen, Peter M. M.; Paddison, Joseph A. M.; Zhang, Ronghuan

The formation of a spin glass generally requires that magnetic exchange interactions are both frustrated and disordered. Consequently, the origin of spin-glass behavior in Y 2Mo 2O 7-in which magnetic Mo 4+ ions occupy a frustrated pyrochlore lattice with minimal compositional disorder-has been a longstanding question. Here, we use neutron and x-ray pair-distribution function (PDF) analysis to develop a disorder model that resolves apparent incompatibilities between previously reported PDF, extended x-rayabsorption fine structure spectroscopy, and NMR studies, and provides a new and physical explanation of the exchange disorder responsible for spin-glass formation. We show that Mo 4+ ions displace accordingmore » to a local "two-in-two-out" rule on each Mo 4 tetrahedron, driven by orbital dimerization of Jahn-Teller active Mo 4+ ions. Long-range orbital order is prevented by the macroscopic degeneracy of dimer coverings permitted by the pyrochlore lattice. Cooperative O 2- displacements yield a distribution of Mo-O-Mo angles, which in turn introduces disorder into magnetic interactions. In conclusion, our study demonstrates experimentally how frustration of atomic displacements can assume the role of compositional disorder in driving a spin-glass transition.« less

A comparative study on the motion of various objects inside an air tunnel

NASA Astrophysics Data System (ADS)

Shibani, Wanis Mustafa E.; Zulkafli, Mohd Fadhli; Basunoand, Bambang

2017-04-01

This paper presents a comparative study of the movement of various rigid bodies through an air tunnel for both two and three-dimensional flow problems. Three kinds of objects under investigation are in the form of box, ball and wedge shape. The investigation was carried out through the use of a commercial CFD software, named Fluent, in order to determine aerodynamic forces, act on the object as well as to track its movement. Adopted numerical scheme is the time-averaged Navier-Stokes equation with k - ɛ as its turbulence modeling and the scheme was solved using the SIMPLE algorithm. Triangular elements grid was used in 2D case, while tetrahedron elements for 3D case. Grid independence studies were performed for each problem from a coarse to fine grid. The motion of an object is restricted in one direction only and is found by tracking its center of mass at every time step. The result indicates the movement of the object is increasing as the flow moves down stream and the box have the fastest speed compare to the other two shapes for both 2D and 3D cases.

Crystal structure of low-symmetry rondorfite

NASA Astrophysics Data System (ADS)

Rastsvetaeva, R. K.; Zadov, A. E.; Chukanov, N. V.

2008-03-01

The crystal structure of an aluminum-rich variety of the mineral rondorfite with the composition Ca16[Mg2(Si7Al)(O31OH)]Cl4 from the skarns of the Verkhne-Chegemskoe plateau (the Kabardino-Balkarian Republic, the Northern Caucasus Region, Russia) was solved in the triclinic space group with the unit-cell parameters a = 15.100(2) Å, b = 15.110(2) Å, c = 15.092(2) Å, α = 90.06(1)°, β = 90.01(1)°, γ = 89.93(1)°, Z = 4, sp. gr. P1. The structural model consisting of 248 independent atoms was determined by the phase-correction method and refined to R = 3.8% with anisotropic displacement parameters based on all 7156 independent reflections with 7156 F > 3σ( F). The crystal structure is based on pentamers consisting of four Si tetrahedra linked by the central Mg tetrahedron. The structure can formally be refined in the cubic space group ( a = 15.105 Å, sp. gr. Fd overline 3 , seven independent positions) with anisotropic displacement parameters to R = 2.74% based on 579 reflections with F > 3σ( F) without accounting for more than 1000 observed reflections, which are inconsistent with the cubic symmetry of the crystal structure.

Calculation of optical and K pre-edge absorption spectra for ferrous iron of distorted sites in oxide crystals

NASA Astrophysics Data System (ADS)

Vercamer, Vincent; Hunault, Myrtille O. J. Y.; Lelong, Gérald; Haverkort, Maurits W.; Calas, Georges; Arai, Yusuke; Hijiya, Hiroyuki; Paulatto, Lorenzo; Brouder, Christian; Arrio, Marie-Anne; Juhin, Amélie

2016-12-01

Advanced semiempirical calculations have been performed to compute simultaneously optical absorption and K pre-edge x-ray absorption spectra of Fe2 + in four distinct site symmetries found in minerals. The four symmetries, i.e., a distorted octahedron, a distorted tetrahedron, a square planar site, and a trigonal bipyramidal site, are representative of the Fe2 + sites found in crystals and glasses. A particular attention has been paid to the definition of the p -d hybridization Hamiltonian which occurs for noncentrosymmetric symmetries in order to account for electric dipole transitions. For the different sites under study, an excellent agreement between calculations and experiments was found for both optical and x-ray absorption spectra, in particular in terms of relative intensities and energy positions of electronic transitions. To our knowledge, these are the first calculations of optical absorption spectra on Fe2 + placed in such diverse site symmetries, including centrosymmetric sites. The proposed theoretical model should help to interpret the features of both the optical absorption and the K pre-edge absorption spectra of 3 d transition metal ions and to go beyond the usual fingerprint interpretation.

A Galerkin formulation of the MIB method for three dimensional elliptic interface problems

PubMed Central

Xia, Kelin; Wei, Guo-Wei

2014-01-01

We develop a three dimensional (3D) Galerkin formulation of the matched interface and boundary (MIB) method for solving elliptic partial differential equations (PDEs) with discontinuous coefficients, i.e., the elliptic interface problem. The present approach builds up two sets of elements respectively on two extended subdomains which both include the interface. As a result, two sets of elements overlap each other near the interface. Fictitious solutions are defined on the overlapping part of the elements, so that the differentiation operations of the original PDEs can be discretized as if there was no interface. The extra coefficients of polynomial basis functions, which furnish the overlapping elements and solve the fictitious solutions, are determined by interface jump conditions. Consequently, the interface jump conditions are rigorously enforced on the interface. The present method utilizes Cartesian meshes to avoid the mesh generation in conventional finite element methods (FEMs). We implement the proposed MIB Galerkin method with three different elements, namely, rectangular prism element, five-tetrahedron element and six-tetrahedron element, which tile the Cartesian mesh without introducing any new node. The accuracy, stability and robustness of the proposed 3D MIB Galerkin are extensively validated over three types of elliptic interface problems. In the first type, interfaces are analytically defined by level set functions. These interfaces are relatively simple but admit geometric singularities. In the second type, interfaces are defined by protein surfaces, which are truly arbitrarily complex. The last type of interfaces originates from multiprotein complexes, such as molecular motors. Near second order accuracy has been confirmed for all of these problems. To our knowledge, it is the first time for an FEM to show a near second order convergence in solving the Poisson equation with realistic protein surfaces. Additionally, the present work offers the first known near second order accurate method for C1 continuous or H2 continuous solutions associated with a Lipschitz continuous interface in a 3D setting. PMID:25309038

Structure of β-AgGaO{sub 2}; ternary I–III–VI{sub 2} oxide semiconductor with a wurtzite-derived structure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nagatani, Hiraku; Suzuki, Issei; Kita, Masao

2015-02-15

The structure of the wurtzite-derived β-AgGaO{sub 2} was refined by Rietveld analysis of high-resolution powder diffraction data obtained using synchrotron X-ray radiation. The space group of the crystal is Pna2{sub 1} with lattice parameters of a{sub 0}=5.56175 Å, b{sub 0}=7.14749 Å, and c{sub 0}=5.46875 Å. The deviation of O–Ag–O and M–O–M bond angles from the regular tetrahedral angle of 109.5° was very large at ∼8° and ∼11°, respectively. The electronic structure of β-AgGaO{sub 2} is discussed based on its structure, and the indirect band gap of β-AgGaO{sub 2} was related to significant tetrahedral distortion. Although β-AgGaO{sub 2} decomposes into metallicmore » silver and Ga{sub 2}O{sub 3} at a high temperature in any atmosphere, β-AgGaO{sub 2} is stable up to 690 °C under an O{sub 2} atmosphere. No direct transformation from the wurtzite-derived phase to a delafossite phase occurs in β-AgGaO{sub 2}. - Graphical abstract: Crystal structure of β-AgGaO{sub 2} was refined by Rietveld analysis. AgO{sub 4} and O(Ag,Ga){sub 4} tetrahedra are significantly distorted from ideal tetrahedron. - Highlights: • Orthorhombic β-AgGaO{sub 2} with a wurtzite-derived β-NaFeO{sub 2} structure was synthesized. • Its structure was refined by Rietveld analysis of high-resolution XRD data. • Silver and oxygen tetrahedra are significantly distorted from an ideal tetrahedron. • The extent of this tetrahedral distortion is related to the band gap nature. • β-AgGaO{sub 2} is a metastable phase but is stable up to 690 °C in an O{sub 2} atmosphere.« less

The Feigin Tetrahedron

NASA Astrophysics Data System (ADS)

Rupel, Dylan

2015-03-01

The first goal of this note is to extend the well-known Feigin homomorphisms taking quantum groups to quantum polynomial algebras. More precisely, we define generalized Feigin homomorphisms from a quantum shuffle algebra to quantum polynomial algebras which extend the classical Feigin homomorphisms along the embedding of the quantum group into said quantum shuffle algebra. In a recent work of Berenstein and the author, analogous extensions of Feigin homomorphisms from the dual Hall-Ringel algebra of a valued quiver to quantum polynomial algebras were defined. To relate these constructions, we establish a homomorphism, dubbed the quantum shuffle character, from the dual Hall-Ringel algebra to the quantum shuffle algebra which relates the generalized Feigin homomorphisms. These constructions can be compactly described by a commuting tetrahedron of maps beginning with the quantum group and terminating in a quantum polynomial algebra. The second goal in this project is to better understand the dual canonical basis conjecture for skew-symmetrizable quantum cluster algebras. In the symmetrizable types it is known that dual canonical basis elements need not have positive multiplicative structure constants, while this is still suspected to hold for skew-symmetrizable quantum cluster algebras. We propose an alternate conjecture for the symmetrizable types: the cluster monomials should correspond to irreducible characters of a KLR algebra. Indeed, the main conjecture of this note would establish this ''KLR conjecture'' for acyclic skew-symmetrizable quantum cluster algebras: that is, we conjecture that the images of rigid representations under the quantum shuffle character give irreducible characters for KLR algebras. We sketch a proof in the symmetric case giving an alternative to the proof of Kimura-Qin that all non-initial cluster variables in an acyclic skew-symmetric quantum cluster algebra are contained in the dual canonical basis. With these results in mind we interpret the cluster mutations directly in terms of the representation theory of the KLR algebra.

BEM-based simulation of lung respiratory deformation for CT-guided biopsy.

PubMed

Chen, Dong; Chen, Weisheng; Huang, Lipeng; Feng, Xuegang; Peters, Terry; Gu, Lixu

2017-09-01

Accurate and real-time prediction of the lung and lung tumor deformation during respiration are important considerations when performing a peripheral biopsy procedure. However, most existing work focused on offline whole lung simulation using 4D image data, which is not applicable in real-time image-guided biopsy with limited image resources. In this paper, we propose a patient-specific biomechanical model based on the boundary element method (BEM) computed from CT images to estimate the respiration motion of local target lesion region, vessel tree and lung surface for the real-time biopsy guidance. This approach applies pre-computation of various BEM parameters to facilitate the requirement for real-time lung motion simulation. The resulting boundary condition at end inspiratory phase is obtained using a nonparametric discrete registration with convex optimization, and the simulation of the internal tissue is achieved by applying a tetrahedron-based interpolation method depend on expert-determined feature points on the vessel tree model. A reference needle is tracked to update the simulated lung motion during biopsy guidance. We evaluate the model by applying it for respiratory motion estimations of ten patients. The average symmetric surface distance (ASSD) and the mean target registration error (TRE) are employed to evaluate the proposed model. Results reveal that it is possible to predict the lung motion with ASSD of [Formula: see text] mm and a mean TRE of [Formula: see text] mm at largest over the entire respiratory cycle. In the CT-/electromagnetic-guided biopsy experiment, the whole process was assisted by our BEM model and final puncture errors in two studies were 3.1 and 2.0 mm, respectively. The experiment results reveal that both the accuracy of simulation and real-time performance meet the demands of clinical biopsy guidance.

Kalman Filter for Mass Property and Thrust Identification (MMS)

NASA Technical Reports Server (NTRS)

Queen, Steven

2015-01-01

The Magnetospheric Multiscale (MMS) mission consists of four identically instrumented, spin-stabilized observatories, elliptically orbiting the Earth in a tetrahedron formation. For the operational success of the mission, on-board systems must be able to deliver high-precision orbital adjustment maneuvers. On MMS, this is accomplished using feedback from on-board star sensors in tandem with accelerometers whose measurements are dynamically corrected for errors associated with a spinning platform. In order to determine the required corrections to the measured acceleration, precise estimates of attitude, rate, and mass-properties is necessary. To this end, both an on-board and ground-based Multiplicative Extended Kalman Filter (MEKF) were formulated and implemented in order to estimate the dynamic and quasi-static properties of the spacecraft.

Integrated Approach to Industrial Packaging Design

NASA Astrophysics Data System (ADS)

Vorobeva, O.

2017-11-01

The article reviews studies in the field of industrial packaging design. The major factors which influence technological, ergonomic, economic and ecological features of packaging are established. The main modern trends in packaging design are defined, the principles of marketing communications and their influence on consumers’ consciousness are indicated, and the function of packaging as a transmitter of brand values is specified. Peculiarities of packaging technology and printing techniques in modern printing industry are considered. The role of designers in the stage-by-stage development of the construction, form and graphic design concept of packaging is defined. The examples of authentic packaging are given and the mention of the tetrahedron packaging history is made. At the end of the article, conclusions on the key research aspects are made.

Large scale structural optimization of trimetallic Cu-Au-Pt clusters up to 147 atoms

NASA Astrophysics Data System (ADS)

Wu, Genhua; Sun, Yan; Wu, Xia; Chen, Run; Wang, Yan

2017-10-01

The stable structures of Cu-Au-Pt clusters up to 147 atoms are optimized by using an improved adaptive immune optimization algorithm (AIOA-IC method), in which several motifs, such as decahedron, icosahedron, face centered cubic, sixfold pancake, and Leary tetrahedron, are randomly selected as the inner cores of the starting structures. The structures of Cu8AunPt30-n (n = 1-29), Cu8AunPt47-n (n = 1-46), and partial 75-, 79-, 100-, and 147-atom clusters are analyzed. Cu12Au93Pt42 cluster has onion-like Mackay icosahedral motif. The segregation phenomena of Cu, Au and Pt in clusters are explained by the atomic radius, surface energy, and cohesive energy.

Mapping 3D breast lesions from full-field digital mammograms using subject-specific finite element models

NASA Astrophysics Data System (ADS)

García, E.; Oliver, A.; Diaz, O.; Diez, Y.; Gubern-Mérida, A.; Martí, R.; Martí, J.

2017-03-01

Patient-specific finite element (FE) models of the breast have received increasing attention due to the potential capability of fusing images from different modalities. During the Magnetic Resonance Imaging (MRI) to X-ray mammography registration procedure, the FE model is compressed mimicking the mammographic acquisition. Subsequently, suspicious lesions in the MRI volume can be projected into the 2D mammographic space. However, most registration algorithms do not provide the reverse information, avoiding to obtain the 3D geometrical information from the lesions localized in the mammograms. In this work we introduce a fast method to localize the 3D position of the lesion within the MRI, using both cranio-caudal (CC) and medio-lateral oblique (MLO) mammographic projections, indexing the tetrahedral elements of the biomechanical model by means of an uniform grid. For each marked lesion in the Full-Field Digital Mammogram (FFDM), the X-ray path from source to the marker is calculated. Barycentric coordinates are computed in the tetrahedrons traversed by the ray. The list of elements and coordinates allows to localize two curves within the MRI and the closest point between both curves is taken as the 3D position of the lesion. The registration errors obtained in the mammographic space are 9.89 +/- 3.72 mm in CC- and 8.04 +/- 4.68 mm in MLO-projection and the error in the 3D MRI space is equal to 10.29 +/- 3.99 mm. Regarding the uniform grid, it is computed spending between 0.1 and 0.7 seconds. The average time spent to compute the 3D location of a lesion is about 8 ms.

Method of Obtaining High Resolution Intrinsic Wire Boom Damping Parameters for Multi-Body Dynamics Simulations

NASA Technical Reports Server (NTRS)

Yew, Alvin G.; Chai, Dean J.; Olney, David J.

2010-01-01

The goal of NASA's Magnetospheric MultiScale (MMS) mission is to understand magnetic reconnection with sensor measurements from four spinning satellites flown in a tight tetrahedron formation. Four of the six electric field sensors on each satellite are located at the end of 60- meter wire booms to increase measurement sensitivity in the spin plane and to minimize motion coupling from perturbations on the main body. A propulsion burn however, might induce boom oscillations that could impact science measurements if oscillations do not damp to values on the order of 0.1 degree in a timely fashion. Large damping time constants could also adversely affect flight dynamics and attitude control performance. In this paper, we will discuss the implementation of a high resolution method for calculating the boom's intrinsic damping, which was used in multi-body dynamics simulations. In summary, experimental data was obtained with a scaled-down boom, which was suspended as a pendulum in vacuum. Optical techniques were designed to accurately measure the natural decay of angular position and subsequently, data processing algorithms resulted in excellent spatial and temporal resolutions. This method was repeated in a parametric study for various lengths, root tensions and vacuum levels. For all data sets, regression models for damping were applied, including: nonlinear viscous, frequency-independent hysteretic, coulomb and some combination of them. Our data analysis and dynamics models have shown that the intrinsic damping for the baseline boom is insufficient, thereby forcing project management to explore mitigation strategies.

Revealing the transport properties of the spin-polarized β‧-Tb2(MoO4)3: DFT+U

NASA Astrophysics Data System (ADS)

Reshak, A. H.

2017-11-01

The thermoelectric properties of the spin-polarized β‧-Tb2(MoO4)3 phase are calculated using first-principles and second-principles methods to solve the semi-classical Bloch-Boltzmann transport equations. It is interesting to highlight that the calculated electronic band structure reveals that the β‧-Tb2(MoO4)3 has parabolic bands in the vicinity of the Fermi level (EF); therefore, the carriers exhibit low effective mass and hence high mobility. The existence of strong covalent bonds between Mo and O in the MoO4 tetrahedrons is more favorable for the transport of the carriers than the ionic bond. It has been found that the carrier concentration of spin-up (↑) and spin-down (↓) increases linearly with increasing the temperature and exhibits a maximum carrier concentration at EF. The calculations reveal that the β‧-Tb2(MoO4)3 exhibits maximum electrical conductivity, minimum electronic thermal conductivity, a large Seebeck coefficient and a high power factor at EF for (↑) and (↓). Therefore, the vicinity of EF is the area where the β‧-Tb2(MoO4)3 is expected to show maximum efficiency.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Paulauskas, Tadas; Buurma, Christopher; Colegrove, Eric

Dislocation cores have long dominated the electronic and optical behaviors of semiconductor devices and detailed atomic characterization is required to further explore their effects. Miniaturization of semiconductor devices to nanometre scale also puts emphasis on a material's mechanical properties to withstand failure due to processing or operational stresses. Sessile junctions of dislocations provide barriers to propagation of mobile dislocations and may lead to work-hardening. The sessile Lomer–Cottrell and Hirth lock dislocations, two stable lowest elastic energy stair-rods, are studied in this paper. More specifically, using atomic resolution high-angle annular dark-field imaging and atomic-column-resolved X-ray spectrum imaging in an aberration-corrected scanningmore » transmission electron microscope, dislocation core structures are examined in zinc-blende CdTe. A procedure is outlined for atomic scale analysis of dislocation junctions which allows determination of their identity with specially tailored Burgers circuits and also formation mechanisms of the polar core structures based on Thompson's tetrahedron adapted to reactions of polar dislocations as they appear in CdTe and other zinc-blende solids. Strain fields associated with the dislocations calculatedviageometric phase analysis are found to be diffuse and free of `hot spots' that reflect compact structures and low elastic energy of the pure-edge stair-rods.« less

Monitoring the quality consistency of Fufang Danshen Pills using micellar electrokinetic chromatography fingerprint coupled with prediction of antioxidant activity and chemometrics.

PubMed

Ji, Zhengchao; Sun, Wanyang; Sun, Guoxiang; Zhang, Jin

2016-08-01

A fast micellar electrokinetic chromatography fingerprint method combined with quantification was developed and validated to evaluate the quality of Fufang Danshen Pills, a traditional Chinese Medicine, which has been used in the treatment of cardiovascular system diseases, in which the tetrahedron optimization method was first used to optimize the background electrolyte solution. Subsequently, the index of the fingerprint information amount of I was performed as an excellent objective indictor to investigate the experimental conditions. In addition, a systematical quantified fingerprint method was constructed for evaluating the quality consistency of 20 batches of test samples obtained from the same drug manufacturer. The fingerprint analysis combined with quantitative determination of two components showed that the quality consistency of the test samples was quite good within the same commercial brand. Furthermore, the partial least squares model analysis was used to explore the fingerprint-efficacy relationship between active components and antioxidant activity in vitro, which can be applied for the assessment of anti-oxidant activity of Fufang Danshen pills and provide valuable medicinal information for quality control. The result illustrated that the present study provided a reliable and reasonable method for monitoring the quality consistency of Fufang Danshen pills. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Platelet factor 4 (CXCL4) seals blood clots by altering the structure of fibrin.

PubMed

Amelot, Aymeric A; Tagzirt, Madjid; Ducouret, Guylaine; Kuen, René Lai; Le Bonniec, Bernard F

2007-01-05

Platelet factor-4 (PF4/CXCL4) is an orphan chemokine released in large quantities in the vicinity of growing blood clots. Coagulation of plasma supplemented with a matching amount of PF4 results in a translucent jelly-like clot. Saturating amounts of PF4 reduce the porosity of the fibrin network 4.4-fold and decrease the values of the elastic and loss moduli by 31- and 59-fold, respectively. PF4 alters neither the cleavage of fibrinogen by thrombin nor the cross-linking of protofibrils by activated factor XIII but binds to fibrin and dramatically transforms the structure of the ensuing network. Scanning electron microscopy showed that PF4 gives rise to a previously unreported pattern of polymerization where fibrin assembles to form a sealed network. The subunits constituting PF4 form a tetrahedron having at its corners a RPRH motif that mimics (in reverse orientation) the Gly-His-Arg-Pro-amide peptides that co-crystallize with fibrin. Molecular modeling showed that PF4 could be docked to fibrin with remarkable complementarities and absence of steric clashes, allowing the assembly of irregular polymers. Consistent with this hypothesis, as little as 50 microm the QVRPRHIT peptide derived from PF4 affects the polymerization of fibrin.

Cation distribution correlated with magnetic properties of cobalt ferrite nanoparticles defective by vanadium doping

NASA Astrophysics Data System (ADS)

Heiba, Zein K.; Mohamed, Mohamed Bakr; Ahmed, S. I.

2017-11-01

Nanoparticles cobalt ferrite, vacancies defective through vanadium substitution for iron, were synthesized by a sol-gel method. Two systems CoFe2-xVxO4 (0.0 ≤ x ≤ 0.25) and CoFe2-1.67xVxO4 (x = 0.1, 0.2) were prepared. The crystal structure, microstructure and magnetic properties were investigated using XRD, SEM and VSM magnetometer. The occupancy of tetrahedral and octahedral sites by different cations was determined by Rietveld analysis and correlated with magnetic measurements. Vanadium resides at octahedral sites up to x = 0.10, while for higher values it resides mainly at octahedral sites with a lesser amount at the tetrahedrons. Upon increasing the vanadium content, the cell parameter decreases and the bond lengths of the tetrahedral and octahedral sites change opposite to each other. The change in the coercivity and saturation magnetization is correlated with cation distribution. For the same amount of doping x, the iron deficient samples CoFe2-1.67xVxO4 have saturation magnetization obviously reduced than the corresponding samples in CoFe2-xVxO4. The spin canting between cations in A- and B- sites was discussed in details based on Yafet-Kittel triangular arrangement model.

Ba2F2Fe2+ 0.5Fe3+ S3: a two-dimensional inhomogeneous mixed valence iron compound.

PubMed

Kabbour, Houria; Cario, Laurent

2008-03-03

The structure of the new mixed valence compound Ba2F2Fe1.5S3 was solved by means of single crystal X-ray analysis. It crystallizes in an orthorhombic cell, in the Pnma space group with the cell parameters a = 12.528(3) A, b = 18.852(4) A, and c = 6.0896(12) A. The structure is formed by the alternated stacking of fluorite type [Ba2F2]2+ blocks and the newly discovered [Fe1.5S3]2- blocks. This [Fe1.5S3]2- block exhibits a mixed valence of iron with Fe(+II) located in octahedrons and Fe(+III) in tetrahedrons. Preliminary susceptibility measurements suggest a low dimensional antiferromagnetic behavior.

Cluster: Mission Overview and End-of-Life Analysis

NASA Technical Reports Server (NTRS)

Pallaschke, S.; Munoz, I.; Rodriquez-Canabal, J.; Sieg, D.; Yde, J. J.

2007-01-01

The Cluster mission is part of the scientific programme of the European Space Agency (ESA) and its purpose is the analysis of the Earth's magnetosphere. The Cluster project consists of four satellites. The selected polar orbit has a shape of 4.0 and 19.2 Re which is required for performing measurements near the cusp and the tail of the magnetosphere. When crossing these regions the satellites form a constellation which in most of the cases so far has been a regular tetrahedron. The satellite operations are carried out by the European Space Operations Centre (ESOC) at Darmstadt, Germany. The paper outlines the future orbit evolution and the envisaged operations from a Flight Dynamics point of view. In addition a brief summary of the LEOP and routine operations is included beforehand.

A Kalman Filter for Mass Property and Thrust Identification of the Spin-Stabilized Magnetospheric Multiscale Formation

NASA Technical Reports Server (NTRS)

Queen, Steven Z.

2015-01-01

The Magnetospheric Multiscale (MMS) mission consists of four identically instrumented, spin-stabilized observatories, elliptically orbiting the Earth in a tetrahedron formation. For the operational success of the mission, on-board systems must be able to deliver high-precision orbital adjustment maneuvers. On MMS, this is accomplished using feedback from on-board star sensors in tandem with accelerometers whose measurements are dynamically corrected for errors associated with a spinning platform. In order to determine the required corrections to the measured acceleration, precise estimates of attitude, rate, and mass-properties are necessary. To this end, both an on-board and ground-based Multiplicative Extended Kalman Filter (MEKF) were formulated and implemented in order to estimate the dynamic and quasi-static properties of the spacecraft.

A three-dimensional FEM-DEM technique for predicting the evolution of fracture in geomaterials and concrete

NASA Astrophysics Data System (ADS)

Zárate, Francisco; Cornejo, Alejandro; Oñate, Eugenio

2018-07-01

This paper extends to three dimensions (3D), the computational technique developed by the authors in 2D for predicting the onset and evolution of fracture in a finite element mesh in a simple manner based on combining the finite element method and the discrete element method (DEM) approach (Zárate and Oñate in Comput Part Mech 2(3):301-314, 2015). Once a crack is detected at an element edge, discrete elements are generated at the adjacent element vertexes and a simple DEM mechanism is considered in order to follow the evolution of the crack. The combination of the DEM with simple four-noded linear tetrahedron elements correctly captures the onset of fracture and its evolution, as shown in several 3D examples of application.

Closest Multi-Spacecraft Flying Formation on This Week @NASA – September 23, 2016

NASA Image and Video Library

2016-09-23

The four spacecraft orbiting Earth in formation as part of NASA’s Magnetospheric Multiscale, or MMS, mission achieved a new record recently when the space between them was decreased from just over six miles to only four-and-a-half miles. This is the closest separation ever of any multi-spacecraft formation. The team of spacecraft fly in a pyramid shape, called a tetrahedron, which enables MMS to capture three-dimensional observations of magnetic reconnection – a mysterious phenomenon, during which magnetic fields experience explosive interactions. The closer formation will allow the spacecraft to measure magnetic reconnection at smaller scales, helping scientists to better understand it. Also, Destination Mars Exhibit, Orbital ATK Targets Launch Window, NASA-developed Technology Saves Pilot’s Life, and Combined Federal Campaign Underway!

STS-73 Mission Insignia

NASA Technical Reports Server (NTRS)

1995-01-01

The crew patch of STS-73, the second flight of the United States Microgravity Laboratory (USML-2), depicts the Space Shuttle Columbia in the vastness of space. In the foreground are the classic regular polyhedrons that were investigated by Plato and later Euclid. The Pythagoreans were also fascinated by the symmetrical three-dimensional objects whose sides are the same regular polygon. The tetrahedron, the cube, the octahedron, and the icosahedron were each associated with the Natural Elements of that time: fire (on this mission represented as combustion science); Earth (crystallography), air and water (fluid physics). An additional icon shown as the infinity symbol was added to further convey the discipline of fluid mechanics. The shape of the emblem represents a fifth polyhedron, a dodecahedron, which the Pythagoreans thought corresponded to a fifth element that represented the cosmos.

Space Shuttle Projects

NASA Image and Video Library

1995-06-06

The crew patch of STS-73, the second flight of the United States Microgravity Laboratory (USML-2), depicts the Space Shuttle Columbia in the vastness of space. In the foreground are the classic regular polyhedrons that were investigated by Plato and later Euclid. The Pythagoreans were also fascinated by the symmetrical three-dimensional objects whose sides are the same regular polygon. The tetrahedron, the cube, the octahedron, and the icosahedron were each associated with the Natural Elements of that time: fire (on this mission represented as combustion science); Earth (crystallography), air and water (fluid physics). An additional icon shown as the infinity symbol was added to further convey the discipline of fluid mechanics. The shape of the emblem represents a fifth polyhedron, a dodecahedron, which the Pythagoreans thought corresponded to a fifth element that represented the cosmos.

Oxidation of white phosphorus by peroxides in water

NASA Astrophysics Data System (ADS)

Abdreimova, R. R.; Akbaeva, D. N.; Polimbetova, G. S.

2017-10-01

A mixture of hypophosphorous, phosphorous, and phosphoric acids is formed during the anaerobic oxidation of white phosphorus by peroxides [ROOH; R = H, 3-ClC6H4CO, (CH3)3C] in water. The rate of reactions grows considerably upon adding nonpolar organic solvents. The activity series of peroxides and solvents are determined experimentally. NMR spectroscopy shows that the main product of the reaction is phosphorous acid, regardless of the nature of the peroxide and solvent. A radical mechanism of oxidation of white phosphorus by peroxides in water is proposed. It is initiated by the homolysis of peroxide with the formation of HO• radicals that are responsible for the homolytic opening of phosphoric tetrahedrons. Further oxidation and stages of the hydrolysis of intermediate phosphorus-containing compounds yield products of the reaction.

3-D Numerical Simulation for Gas-Liquid Two-Phase Flow in Aeration Tank

NASA Astrophysics Data System (ADS)

Xue, R.; Tian, R.; Yan, S. Y.; Li, S.

In the crafts of activated sludge treatment, oxygen supply and the suspending state of activated sludge are primary factors to keep biochemistry process carrying on normally. However, they are all controlled by aeration. So aeration is crucial. The paper focus on aeration, use CFD software to simulate the field of aeration tank which is designed by sludge load method. The main designed size of aeration tank is: total volume: 20 000 m3; corridor width: 8m; total length of corridors: 139m; number of corridors: 3; length of one single corridor: 48m; effective depth: 4.5m; additional depth: 0.5m. According to the similarity theory, a geometrical model is set up in proportion of 10:1. The way of liquid flow is submerge to avoid liquid flow out directly. The grid is plotted by dividing the whole computational area into two parts. The bottom part which contains gas pipe and gas exit hole and the above part which is the main area are plotted by tetrahedron and hexahedron respectively. In boundary conditions, gas is defined as the primary-phase, and liquid is defined as the secondary-phase. Choosing mixture model, two-phase flow field of aeration tank is simulated by solved the Continuity equation for the mixture, Momentum equation for the mixture, Volume fraction equation for the secondary phases and Relative velocity formula when gas velocity is 10m/s, 20m/s, 30m/s. what figure shows is the contour of velocity magnitude for the mixture phase when gas velocity is 20m/s. Through analysis, the simulation tendency is agreed with actual running of aeration tank. It is feasible to use mixture model to simulate flow field of aeration tank by fluent software. According to the simulation result, the better velocity of liquid or gas (the quantity of inlet air) can be chosen by lower cost, and also the performance of aeration tank can be forecast. It will be helpful for designing and operation.

Modelling the local atomic structure of molybdenum in nuclear waste glasses with ab initio molecular dynamics simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

None, None

2016-01-01

The nature of chemical bonding of molybdenum in high level nuclear waste glasses has been elucidated by ab initio molecular dynamics simulations. Two compositions, (SiO2)57.5 – (B2O3)10 – (Na2O)15 – (CaO)15 – (MoO3)2.5 and (SiO2)57.3 – (B2O3)20 – (Na2O)6.8 – (Li2O)13.4 – (MoO3)2.5 , were considered in order to investigate the effect of ionic and covalent components on the glass structure and the formation of the crystallisation precursors (Na2MoO4 and CaMoO4). The coordination environments of Mo cations and the corresponding bond lengths calculated from our model are in excellent agreement with experimental observations. The analysis of the first coordination shellmore » reveals two different types of molybdenum host matrix bonds in the lithium sodium borosilicate glass. Based on the structural data and the bond valence model, we demonstrate that the Mo cation can be found in a redox state and the molybdate tetrahedron can be connected with the borosilicate network in a way that inhibits the formation of crystalline molybdates. These results significantly extend our understanding of bonding in Mo-containing nuclear waste glasses and demonstrate that tailoring the glass composition to specific heavy metal constituents can facilitate incorporation of heavy metals at high concentrations. K.K. was supported through the Impact Studentship scheme at UCL co-funded by the IHI Corporation and UCL. P.V.S. thanks the Royal Society, which supported preliminary work on this project, and the Laboratory Directed Research and Development program at PNNL, a multiprogram national laboratory operated by Battelle for the U.S. Department of Energy. Via our membership of the UK's HEC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202), this work used the ARCHER UK National Supercomputing Service (http://www.archer.ac.uk).« less

Measurement of dust optical depth using the solar irradiance sensor (SIS) onboard the ExoMars 2016 EDM

NASA Astrophysics Data System (ADS)

Toledo, D.; Arruego, I.; Apéstigue, V.; Jiménez, J. J.; Gómez, L.; Yela, M.; Rannou, P.; Pommereau, J.-P.

2017-04-01

The solar irradiance sensor (SIS) was included in the DREAMS package onboard the ExoMars 2016 Entry Descent and Landing Demonstrator Module, and has been selected in the METEO meteorological station onboard the ExoMars 2020 Lander. This instrument is designed to measure at different time intervals the scattered flux or the sum of direct flux and scattered flux in UVA (315-400 nm) and NIR (700-1100 nm) bands. For SIS'16, these measurements are performed by a total of 3 sensors per band placed at the faces of a truncated tetrahedron with face inclination angles of 60°. The principal goal of SIS'16 design is to perform measurements of the dust opacity in UVA and NIR wavelengths ranges, crucial parameters in the understanding of the Martian dust cycle. The retrieval procedure is based on the use of radiative transfer simulations to reproduce SIS observations acquired during daytime as a function of dust opacity. Based on different sensitivity analysis, the retrieval procedure also requires to include as free parameters (1) the dust effective radius; (2) the dust effective variance; and (3) the imaginary part of the refractive index of dust particles in UVA band. We found that the imaginary part of the refractive index of dust particles does not have a big impact on NIR signal, and hence we can kept constant this parameter in the retrieval of dust opacity at this channel. In addition to dust opacity measurements, this instrument is also capable to detect and characterize clouds by looking at the time variation of the color index (CI), defined as the ratio between the observations in NIR and UVA channels, during daytime or twilight. By simulating CI signals with a radiative transfer model, the cloud opacity and cloud altitude (only during twilight) can be retrieved. Here the different retrieval procedures that are used to analyze SIS measurements, as well as the results obtained in different sensitivity analysis, are presented and discussed.

High-pressure behavior of cuprospinel CuFe 2O 4: Influence of the Jahn-Teller effect on the spinel structure

DOE PAGES

Kyono, Atsushi; Gramsch, Stephen A.; Nakamoto, Yuki; ...

2015-08-14

The Jahn-Teller-effect at Cu 2+ in cuprospinel CuFe 2O 4 was investigated using high-pressure, single crystal synchrotron x-ray diffraction (XRD) techniques at beamline BL10A at the Photon Factory, KEK, Japan. Six data sets were collected in the pressure range from ambient to 5.9 GPa at room temperature. Structural refinements based on the data were performed at 0.0, 1.8, 2.7, and 4.6 GPa. The unit cell volume of cuprospinel decreases continuously from 590.8 (6) Å 3 to 579.5 (8) Å 3 up to 3.8 GPa. Leastsquares fitting to a third-order Birch-Murnaghan equation of state yields zero-pressure volume V 0 = 590.7more » (1) Å 3 and bulk modulus K 0 = 188.1 (4.4) GPa with K’ fixed at 4.0. The crystal chemical composition determined by electron-probe analysis and x-ray site-occupancy refinement is represented as [Cu 0.526Fe 0.474] [6][Cu 0.074Fe 1.926]O 4. Most of the Cu 2+ are preferentially distributed onto the tetrahedral (T) site of the spinel structure. At 4.6 GPa, a cubic-tetragonal phase transition is indicated by a splitting of the a axis of the cubic structure into a smaller a axis and a longer c axis, with unit cell parameters a = 5.882 (1) Å and c = 8.337 (1) Å. The tetragonal crystal structure with space group I4 1/amd was refined to R1 = 0.0182 and wR2 = 0.0134 using observed 35 x-ray reflections. At the T site, the tetrahedral O-T-O bond angles along the c-axis direction of the unit cell decreases slightly from 109.47 ° to 108.7 (4) °, which generates a stretched tetrahedral geometry along the c-axis. The cubic-totetragonal transition induced by the Jahn-Teller effect at Cu 2+ is attributable to the angular distortion at the tetrahedral site. At the octahedral (M) site, on the other hand, the two M-O bonds parallel to the caxis are shortened with respect to the four M-O bonds parallel to the ab-plane, which are lengthened as a result of the phase transition, leading to a compressed octahedral geometry along the c-axis. With the competing distortions between the stretched tetrahedron and the compressed octahedron along the c-axis, the a unit cell parameter is shortened with respect to the c unit cell parameter, giving a c/a ratio slightly greater than unity as referred to cubic lattice (c/a = 1.002). The c/a value increases to 1.007 with pressure, suggesting a further evolution of the stretched tetrahedron and the compressed octahedron. The variation of c/a ratio of the cuprospinel is similar to that observed in the tetragonally distorted cuprospinel with Cu 2+ fully occupying the octahedral site of the structure.« less

Temperature dependent local atomic displacements in ammonia intercalated iron selenide superconductor

NASA Astrophysics Data System (ADS)

Paris, E.; Simonelli, L.; Wakita, T.; Marini, C.; Lee, J.-H.; Olszewski, W.; Terashima, K.; Kakuto, T.; Nishimoto, N.; Kimura, T.; Kudo, K.; Kambe, T.; Nohara, M.; Yokoya, T.; Saini, N. L.

2016-06-01

Recently, ammonia-thermal reaction has been used for molecular intercalation in layered FeSe, resulting a new Lix(NH3)yFe2Se2 superconductor with Tc ~ 45 K. Here, we have used temperature dependent extended x-ray absorption fine structure (EXAFS) to investigate local atomic displacements in single crystals of this new superconductor. Using polarized EXAFS at Fe K-edge we have obtained direct information on the local Fe-Se and Fe-Fe bondlengths and corresponding mean square relative displacements (MSRD). We find that the Se-height in the intercalated system is lower than the one in the binary FeSe, suggesting compressed FeSe4 tetrahedron in the title system. Incidentally, there is hardly any effect of the intercalation on the bondlengths characteristics, revealed by the Einstein temperatures, that are similar to those found in the binary FeSe. Therefore, the molecular intercalation induces an effective compression and decouples the FeSe slabs. Furthermore, the results reveal an anomalous change in the atomic correlations across Tc, appearing as a clear decrease in the MSRD, indicating hardening of the local lattice mode. Similar response of the local lattice has been found in other families of superconductors, e.g., A15-type and cuprates superconductors. This observation suggests that local atomic correlations should have some direct correlation with the superconductivity.

Self-assembled mirror DNA nanostructures for tumor-specific delivery of anticancer drugs.

PubMed

Kim, Kyoung-Ran; Kim, Hyo Young; Lee, Yong-Deok; Ha, Jong Seong; Kang, Ji Hee; Jeong, Hansaem; Bang, Duhee; Ko, Young Tag; Kim, Sehoon; Lee, Hyukjin; Ahn, Dae-Ro

2016-12-10

Nanoparticle delivery systems have been extensively investigated for targeted delivery of anticancer drugs over the past decades. However, it is still a great challenge to overcome the drawbacks of conventional nanoparticle systems such as liposomes and micelles. Various novel nanomaterials consist of natural polymers are proposed to enhance the therapeutic efficacy of anticancer drugs. Among them, deoxyribonucleic acid (DNA) has received much attention as an emerging material for preparation of self-assembled nanostructures with precise control of size and shape for tailored uses. In this study, self-assembled mirror DNA tetrahedron nanostructures is developed for tumor-specific delivery of anticancer drugs. l-DNA, a mirror form of natural d-DNA, is utilized for resolving a poor serum stability of natural d-DNA. The mirror DNA nanostructures show identical thermodynamic properties to that of natural d-DNA, while possessing far enhanced serum stability. This unique characteristic results in a significant effect on the pharmacokinetics and biodistribution of DNA nanostructures. It is demonstrated that the mirror DNA nanostructures can deliver anticancer drugs selectively to tumors with enhanced cellular and tissue penetration. Furthermore, the mirror DNA nanostructures show greater anticancer effects as compared to that of conventional PEGylated liposomes. Our new approach provides an alternative strategy for tumor-specific delivery of anticancer drugs and highlights the promising potential of the mirror DNA nanostructures as a novel drug delivery platform. Copyright © 2016 Elsevier B.V. All rights reserved.

SU-C-202-05: Pilot Study of Online Treatment Evaluation and Adaptive Re-Planning for Laryngeal SBRT

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mao, W; Henry Ford Health System, Detroit, MI; Liu, C

Purpose: We have instigated a phase I trial of 5-fraction stereotactic body radiotherapy (SBRT) for advanced-stage laryngeal cancer. We conducted this pilot dosimetric study to confirm the potential utility of online adaptive re-planning to preserve treatment quality. Methods: Ten cases of larynx cancer were evaluated. Baseline and daily SBRT treatment plans were generated per trial protocol. Daily volumetric images were acquired prior to every fraction of treatment. Reference simulation CT images were deformably registered to daily volumetric images using Eclipse. Planning contours were then deformably propagated to daily images. Reference SBRT plans were directly copied to calculate delivered dose distributionsmore » on deformed reference CT images. In-house software platform has been developed to calculate cumulative dose over a course of treatment in four steps: 1) deforming delivered dose grid to reference CT images using deformation information exported from Eclipse; 2) generating tetrahedrons using deformed dose grid as vertices; 3) resampling dose to a high resolution within every tetrahedron; 4) calculating dose-volume histograms. Our inhouse software was benchmarked with a commercial software, Mirada. Results: In all ten cases including 49 fractions of treatments, delivered daily doses were completely evaluated and treatment could be re-planned within 10 minutes. Prescription dose coverage of PTV was less than intended in 53% of fractions of treatment (mean: 94%, range: 84%–98%) while minimum coverage of CTV and GTV was 94% and 97%, respectively. Maximum bystander point dose limits to arytenoids, parotids, and spinal cord remained respected in all cases, although variances in carotid artery doses were observed in a minority of cases. Conclusion: Although GTV and CTV coverage is preserved by in-room 3D image guidance of larynx SBRT, PTV coverage can vary significantly from intended plans. Online adaptive treatment evaluation and re-planning is potentially necessary and our procedure is clinically applicable to fully preserve treatment quality. This project is supported by CPRIT Individual Investigator Research Award RP150386.« less

Using Global Plate Velocity Boundary Conditions for Embedded Regional Geodynamic Models: Application to 3-D Modeling of the Early Rifting of the South Atlantic

NASA Astrophysics Data System (ADS)

Taramón, Jorge M.; Morgan, Jason P.; Pérez-Gussinyé, Marta

2016-04-01

The treatment of far-field boundary conditions is one of the most poorly resolved issues for regional modeling of geodynamic processes. In viscous flow, the choice of far-field boundary conditions often strongly shapes the large-scale structure of a geosimulation. The mantle velocity field along the sidewalls and base of a modeling region is typically much more poorly known than the geometry of past global motions of the surface plates as constrained by global plate motion reconstructions. For regional rifting models it has become routine to apply highly simplified 'plate spreading' or 'uniform rifting' boundary conditions to a 3-D model that limits its ability to simulate the geodynamic evolution of a specific rifted margin. One way researchers are exploring the sensitivity of regional models to uncertain boundary conditions is to use a nested modeling approach in which a global model is used to determine a large-scale flow pattern that is imposed as a constraint along the boundaries of the region to be modeled. Here we explore the utility of a different approach that takes advantage of the ability of finite element models to use unstructured meshes than can embed much higher resolution sub-regions. Here we demonstrate the workflow and code tools that we created to generate this unstructured mesh: solver based on springs, guide-mesh and routines to improve the quality, e.g., closeness to a regular tetrahedron, of the tetrahedral elements of the mesh. Note that the same routines are used to generate a new mesh in the remeshing of a distorted Lagrangian mesh. In our initial project to validate this approach, we create a global spherical shell mesh in which a higher resolution sub-region is created around the nascent South Atlantic Rifting Margin. Global Plate motion BCs and plate boundaries are applied for the time of the onset of rifting, continuing through several 10s of Ma of rifting. Thermal, compositional, and melt-related buoyancy forces are only non-zero within the high-resolution sub-region, elsewhere, motions are constrained by surface plate-motion constraints. The total number of unknowns needed to solve an embedded regional model with this approach is less than 1/3 larger than that needed for a structured-mesh solution on a Cartesian or spherical cap sub-regional mesh. Here we illustrate the steps within this workflow for modeling the potential mantle flow associated with the early rifting evolution of the South Atlantic, in particular studying the potential effects of a 'Parana Plume' during the transition from rift to drift.

Conformations and properties of O-Alkyl- S-(2- N, N-dialkylamino)-ethylmethylthiophosphonates

NASA Astrophysics Data System (ADS)

Strukov, O. G.; Kondrat'ev, V. B.; Vlasova, Z. V.; Petrunin, V. A.

2017-01-01

Conformers of the biologically active compounds CH3P(O)(OR)(SCH2CH2NR 2 ' ), where ( I) R = i-C4H9, R' = C2H5 and ( II) R = C2H5, R' = i-C3H7, are calculated within the AM1 level of theory. The elongated and twisted forms with maximum and minimum distances between a nitrogen atom and those of a phosphorus tetrahedron, respectively, and bearing a syn and anti oriented alkoxy group relative to a phosphoryl oxygen, are studied. It is found that the differences between the energy, electronic, and geometric parameters of these forms are apparent in differences between their properties, e.g., the ability to participate in complexation and protonation, reactions that to some extent simulate the interaction between a substance and a biological object.

Force Balance at the Magnetopause Determined with MMS: Application to Flux Transfer Events

NASA Technical Reports Server (NTRS)

Zhao, C.; Russell, C. T.; Strangeway, R. J.; Petrinec, S. M.; Paterson, W. R.; Zhou, M.; Anderson, B. J.; Baumjohann, W.; Bromund, K. R.; Chutter, M.;

Integration and initial operation of the multi-component large ring laser structure ROMY

NASA Astrophysics Data System (ADS)

Schreiber, Karl Ulrich; Igel, Heiner; Wassermann, Joachim; Gebauer, André; Simonelli, Andrea; Bernauer, Felix; Donner, Stefanie; Hadziioannou, Celine; Egdorf, Sven; Wells, Jon-Paul

2017-04-01

Rotation sensing for the geosciences requires a high sensor resolution of the order of 10 pico- radians per second or even less. An optical Sagnac interferometer offers this sensitivity, provided that the scale factor can be made very large. We have designed and built a multi- component ring laser system, consisting of 4 individual large ring lasers, each covering an area of more than 62 square m. The rings are orientated in the shape of a tetrahedron, so that all 3 spatial directions are covered, allowing also for some redundancy. We report on the initial operation of the free running gyroscopes in their underground facility in order to establish a performance estimate for the ROMY ring laser structure. Preliminary results suggest that the quantum noise limit is lower than that of the G ring laser.

Friction stir processing on carbon steel

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tarasov, Sergei Yu., E-mail: tsy@ispms.ru; Melnikov, Alexander G., E-mail: melnikov-ag@tpu.ru; Rubtsov, Valery E., E-mail: rvy@ispms.ru

2014-11-14

Friction stir processing of medium carbon steel samples has been carried out using a milling machine and tools made of cemented tungsten carbide. Samples have been machined from 40 and 40X steels. The tools have been made in the shape of 5×5×1.5 mm and 3×3×1.5 mm tetrahedrons. The microstructure of stirred zone has been obtained using the smaller tool and consists of fine recrystallized 2-3 μm grains, whereas the larger tool has produced the 'onion-like' structures comprising hard quenched 'white' 500-600 MPa layers with 300-350 MPa interlayers of bainite needles. The mean values of wear intensity obtained after measuring themore » wear scar width were 0.02 mm/m and 0.001 mm/m for non-processed and processed samples, respectively.« less

A crystal-chemical classification of borate structures with emphasis on hydrated borates

USGS Publications Warehouse

Christ, C.L.; Clark, J.R.

1977-01-01

The rules governing formation of hydrated borate polyanions that were proposed by C.L. Christ in 1960 are critically reviewed and new rules added on the basis of recent crystal structure determinations. Principles and classifications previously published by others are also critically reviewed briefly. The fundamental building blocks from which borate polyanions can be constructed are defined on the basis of the number n of boron atoms, and the fully hydrated polyanions are illustrated. Known structures are grouped accordingly, and a shorthand notation using n and symbols ?? = triangle, T = tetrahedron is introduced so that the polyanions can be easily characterized. For example, 3:??+2T describes [B3O3(OH)5]2-. Correct structural formulas are assigned borates with known structures whereas borates of unknown structure are grouped separately. ?? 1977 Springer-Verlag.

Robot Swarms

NASA Technical Reports Server (NTRS)

Morring, Frank, Jr.

2005-01-01

Engineers and interns at this NASA field center are building the prototype of a robotic rover that could go where no wheeled rover has gone before-into the dark cold craters at the lunar poles and across the Moon s rugged highlands-like a walking tetrahedron. With NASA pushing to meet President Bush's new exploration objectives, the robots taking shape here today could be on the Moon in a decade. In the longer term, the concept could lead to shape-shifting robot swarms designed to explore distant planetary surfaces in advance of humans. "If you look at all of NASA s projections of the future, anyone s projections of the space program, they re all rigid-body architecture," says Steven Curtis, principal investigator on the effort. "This is not rigid-body. The whole key here is flexibility and reconfigurability with a capital R."

First-principles study of twin grain boundaries in epitaxial BaSi{sub 2} on Si(111)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Baba, Masakazu; Suemasu, Takashi, E-mail: suemasu@bk.tsukuba.ac.jp; Kohyama, Masanori

2016-08-28

Epitaxial films of BaSi{sub 2} on Si(111) for solar cell applications possess three epitaxial variants and exhibit a minority carrier diffusion length (ca. 9.4 μm) much larger than the domain size (ca. 0.2 μm); thus, the domain boundaries (DBs) between the variants do not act as carrier recombination centers. In this work, transmission electron microscopy (TEM) was used to observe the atomic arrangements around the DBs in BaSi{sub 2} epitaxial films on Si(111), and the most stable atomic configuration was determined by first-principles calculations based on density functional theory to provide possible interface models. Bright-field TEM along the a-axis of BaSi{sub 2}more » revealed that each DB was a twin boundary between two different epitaxial variants, and that Ba{sup (II)} atoms form hexagons containing central Ba{sup (I)} atoms in both the bulk and DB regions. Four possible interface models containing Ba{sup (I)}-atom interface layers were constructed, each consistent with TEM observations and distinguished by the relationship between the Si tetrahedron arrays in the two domains adjacent across the interface. This study assessed the structural relaxation of initial interface models constructed from surface slabs terminated by Ba{sup (I)} atoms or from zigzag surface slabs terminated by Si tetrahedra and Ba{sup (II)} atoms. In these models, the interactions or relative positions between Si tetrahedra appear to dominate the relaxation behavior and DB energies. One of the four interface models whose relationship between first-neighboring Si tetrahedra across the interface was the same as that in the bulk was particularly stable, with a DB energy of 95 mJ/m{sup 2}. There were no significant differences in the partial densities of states and band gaps between the bulk and DB regions, and it was therefore concluded that such DBs do not affect the minority carrier properties of BaSi{sub 2}.« less

[Finite element analysis of lumbar pelvic and proximal femur model with simulate lumbar rotatory manipulation].

PubMed

Hu, Hua; Xiong, Chang-Yuan; Han, Guo-Wu

2012-07-01

To study the changes of displacement and stress in the model of lumbar pelvic and proximal femur during lumbar rotatory manipulation. The date of lumbar pelvic and proximal femur CT scan by Mimics 10.01 software was established a lumbar pelvic and proximal femur geometric model, then the model was modified with Geomagic 9, at last the modified model was imported into hypermesh 10 and meshed with tetrahedron, at the same time,add disc and ligaments. According to the principle of lumbar rotatory manipulation,the lumbar rotatory manipulation were decomposed. The mechanical parameters assigned into the three-dimensional finite element model. The changes of displacement and stress in the model of lunbar pelvic and proximal femur under the four conditions were calculated with Abaqus model of Hypermesh 10. 1) Under the same condition,the displacement order of lumbar was L1>L2>L3>L5 L5, anterior column > middle column > posterior column. 2) Under the different conditions, the displacement order of lumbar,case 3>case 1>case 4>case 2. 3) Under the same conditions, the displacement order of lumbar inter-vertebral disc from L1,2 to L5S1 was L1,2>L2,3>L3,4>L4,5>L5S1, as for the same inter-vertebral disc, the order was: second quadrant>third quadrant>first quadrant>fourth quadrant. 4) Under the different conditions,the displacement order of the inter-vertebral disc was L1,2>L2,3>L3,4>L4,5>L5S1, but to same inter-vertebral disc: case 3>case 4>case 1 >case 2. 5) There were apparent displacement and stress concentration in pelvis and hip during the manipulation. 1) The principles of lumbar rotation manipulation closely related to the relative displacement caused by rotation of various parts of lumbar pelvic and proximal femur model; 2) During the process of lumbar rotatory manipulation, the angle of lateral bending and flexion can not be randomly increased; 3) During the process of lumbar rotatory manipulation, all the conditions of lumbar pelvic and proximal femur must be considered to determine indications and contraindications.

A comparison of the structural strength between fiberglass and jute fiber in the Acehnese Traditional Boat Jalo Kayoh using finite element method

NASA Astrophysics Data System (ADS)

Akram; Hasanuddin, Iskandar; Nazaruddin; Syahril Anwar, M.; Zulfan; Ahmad, Norhafizan

2018-05-01

The Acehnese traditional boat, known as Jalo Kayoh, is a mean of transportation used by Acehnese fishermen. The main constituent of the boat is wood. However, due to the decline of high-quality wood supply and as a preventative measure of illegal logging, fiberglass and jute fiber are used instead of wood. This study compares the strength of the two materials using finite element method. The Jalo Kayoh model plan stands at 4m in length, 0.6 m in width, and 0.4 m in height. A 2500 N static load is applied to the surface, using a C3D10 quadratic tetrahedron 0.02 mesh. The result of the simulation to the fiberglass is a maximum displacement of 7.123 x 10-5m, while the jute fiber has a maximum displacement of 2.255 x 10-4 m. The maximum stress stands at 1.612 x 106 Pa for the fiberglass and 1.523 x 106 Pa for the jute fiber. The maximum strain occurs at 1.654 x 10-5 for the fiberglass and 4.581 x 10-5 for the jute fiber. To conclude, fiber glass has more stress 1.05 % and less strain 2.76 % than jute fiber and both the materials can sustain the load given.

NMR spectroscopic properties (1H at 500 MHz) of deuterated* ribonucleotide-dimers ApU*, GpC*, partially deuterated 2'-deoxyribonucleotide-dimers d(TpA*), d(ApT*), d(GpC*) and their comparison with natural counterparts (1H-NMR window).

PubMed

Földesi, A; Nilson, F P; Glemarec, C; Gioeli, C; Chattopadhyaya, J

1993-02-01

Pure 1'#,2',3',4'#,5',5''-2H6-ribonucleoside derivatives 10-14, 1'#,2',2'',3',4'#,5',5''-2H7-2'-deoxynucleoside blocks 15-18 and their natural-abundance counterparts were used to assemble partially deuterated ribonucleotide-dimers (* indicates deuteration at 1'#,2',3',4'#,5',5''(2H6)): ApU* 21, GpC* 22 and partially deuterated 2'-deoxyribonucleotide-dimers d(TpA*) 23, d(ApT*) 25, d(GpC*) 26 (* indicates deuteration at 1'#,2',2'',3',4'#,5',5''(2H7)) according to the procedure described by Földesi et al. (Tetrahedron, in press). These five partially deuterated oligonucleotides were subsequently compared with their corresponding natural-abundance counterparts by 500 MHz 1H-NMR spectroscopy to evaluate the actual NMR simplifications achieved in the non-deuterated part (1H-NMR window) as a result of specific deuterium incorporation. Detailed one-dimensional 1H-NMR (500 MHz), two-dimensional correlation spectra (DQF-COSY and TOCSY) and deuterium isotope effect on the chemical shifts of oligonucleotides have been presented.

Synthesis and Catalytic Activity of Pt Monolayer on Pd Tetrahedral Nanocrystals with CO-adsorption-induced Removal of Surfactants

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gong K.; Vukmirovic M.B.; Ma C.

2011-11-01

We synthesized the Pt monolayer shell-Pd tetrahedral core electrocatalysts that are notable for their high activity and stable performance. A small number of low-coordination sites and defects, and high content of the (1 1 1)-oriented facets on Pd tetrahedron makes them a suitable support for a Pt monolayer to obtain an active O{sub 2} reduction reaction (ORR) electrocatalyst. The surfactants, used to control size and shape of Pd tetrahedral nanoparticles, are difficult to remove and cause adverse effects on the ORR. We describe a simple and noninvasive method to synthesize high-purity tetrahedral Pd nanocrystals (TH Pd) by combining a hydrothermalmore » route and CO adsorption-induced removal of surfactants. Poly(vinylpyrrolidone) (PVP), used as a protecting and reducing agent in hydrothermal reactions, is strongly bonded to the surface of the resulting nanocrystals. We demonstrate that PVP was displaced efficiently by adsorbed CO. A clean surface was achieved upon CO stripping at a high potential (1.0 V vs RHE). It played a decisive role in improving the activity of the Pt monolayer/TH Pd electrocatalyst for the ORR. Furthermore, the results demonstrate a versatile method for removal of surfactants from various nanoparticles that severely limited their applications.« less

A pyrazolyl-based thiolato single-source precursor for the selective synthesis of isotropic copper-deficient copper(I) sulfide nanocrystals: synthesis, optical and photocatalytic activity

NASA Astrophysics Data System (ADS)

Mondal, Gopinath; Santra, Ananyakumari; Bera, Pradip; Acharjya, Moumita; Jana, Sumanta; Chattopadhyay, Dipankar; Mondal, Anup; Seok, Sang Il; Bera, Pulakesh

2016-10-01

Hexagonal copper-deficient copper(I) sulfide (Cu2- x S, x = 0.03, 0.2) nanocrystals (NCs) are synthesized from a newly prepared single-source precursor (SP), [Cu(bdpa)2][CuCl2], where bdpa is benzyl 3,5-dimethyl-pyrazole-1-carbodithioate. The SP is crystallized with space group Pī and possesses a distorted tetrahedron structure with a CuN2S2 chromophore where the central copper is in +1 oxidation state. Distortion in copper(I) structure and the low decomposition temperature of SP make it favorable for the low-temperature solvent-assisted selective growth of high-copper content sulfides. The nucleation and growth of Cu2- x S ( x = 0.03, 0.2) are effectively controlled by the SP and the solvent in the solvothermal decomposition process. During decomposition, fragment benzyl thiol (PhCH2SH) from SP effectively passivates the nucleus leading to spherical nanocrystals. Further, solvent plays an important role in the selective thermochemical transformation of CuI-complex to Cu2- x S ( x = 0.03, 0.2) NCs. The chelating binders (solvent) like ethylene diamine (EN) and ethylene glycol (EG) prefer to form spherical Cu1.97S nanoparticles (djurleite), whereas nonchelating hydrazine hydrate (HH) shows the tendency to furnish hexagonal platelets of copper-deficient Cu1.8S. The optical band gap values (2.25-2.50 eV) show quantum confinement effect in the structure. The synthesized NCs display excellent catalytic activity ( 87 %) toward photodegradation of organic dyes like Congo Red (CR) and Methylene Blue (MB).

Effects of zeolite supplementation on parameters of intestinal barrier integrity, inflammation, redoxbiology and performance in aerobically trained subjects.

PubMed

Lamprecht, Manfred; Bogner, Simon; Steinbauer, Kurt; Schuetz, Burkhard; Greilberger, Joachim F; Leber, Bettina; Wagner, Bernhard; Zinser, Erwin; Petek, Thomas; Wallner-Liebmann, Sandra; Oberwinkler, Tanja; Bachl, Norbert; Schippinger, Gert

2015-01-01

Zeolites are crystalline compounds with microporous structures of Si-tetrahedrons. In the gut, these silicates could act as adsorbents, ion-exchangers, catalysts, detergents or anti-diarrheic agents. This study evaluated whether zeolite supplementation affects biomarkers of intestinal wall permeability and parameters of oxidation and inflammation in aerobically trained individuals, and whether it could improve their performance. In a randomized, double-blinded, placebo controlled trial, 52 endurance trained men and women, similar in body fat, non-smokers, 20-50 years, received 1.85 g of zeolite per day for 12 weeks. Stool samples for determination of intestinal wall integrity biomarkers were collected. From blood, markers of redox biology, inflammation, and DNA damage were determined at the beginning and the end of the study. In addition, VO2max and maximum performance were evaluated at baseline and after 12 weeks of treatment. For statistical analyses a 2-factor ANOVA was used. At baseline both groups showed slightly increased stool zonulin concentrations above normal. After 12 weeks with zeolite zonulin was significantly (p < 0.05) decreased in the supplemented group. IL-10 increased tendentially (p < 0.1) in the zeolite group. There were no significant changes observed in the other measured parameters. Twelve weeks of zeolite supplementation exerted beneficial effects on intestinal wall integrity as indicated via decreased concentrations of the tight junction modulator zonulin. This was accompanied by mild anti-inflammatory effects in this cohort of aerobically trained subjects. Further research is needed to explore mechanistic explanations for the observations in this study.

The role of grain boundaries and transient porosity increase as fluid pathways for reaction front propagation

NASA Astrophysics Data System (ADS)

Jonas, Laura; John, Timm; Geisler, Thorsten; Putnis, Andrew

2013-04-01

The pseudomorphic replacement of Carrara marble by calcium phosphates was studied as a model system to examine the influence of different fluid pathways for reaction front propagation induced by fluid-rock interaction. In this model system, the grain boundaries present in the rock and the transient porosity structures developing throughout the replacement reaction enable the reaction front to progress further into the rock as well as to the center of each single grain until complete transformation. Hydrothermal treatment of the marble using phosphate bearing solutions at temperature levels of 150° C and 200° C for different durations lead to the formation of two product phases which were identified as hydroxyapatite [Ca5(PO4)3OH] as well as β-tricalcium phosphate [β-Ca3(PO4)2] (β-TCP). The formation of β-TCP was probably favored by the presence of ~0.6wt.% of Mg in the parent phase. Completely transformed single grains show a distinctive zoning, both in composition and texture. Whereas areas next to the grain boundary consist of nearly pure hydroxyapatite and show a coarse porosity, areas close to the center of the single grains show a high amount of β-TCP and a very fine porous microstructure. If F was added as an additional solution component, the formation of β-TCP was avoided and up to 3wt.% of F were incorporated into the product apatite. The use of the isotope 18O as a chronometer for the replacement reaction makes it possible to reconstruct the chronological development of the calcium phosphate reaction front. Raman analysis revealed that the incorporation of 18O in the PO4 tetrahedron of hydroxyapatite results in the development of distinct profiles in the calcium phosphate reaction front perpendicular to the grain boundaries of the marble. Through the use of the 18O chronometer, it is possible to estimate and compare the time effectiveness of the different fluid pathways in this model system. The results show that the grain boundaries serve as a very effective pathway that enable the fluid to penetrate the rock more than one order of magnitude faster compared to the newly developing channel-like porosity structures which act as pathways towards the center of single mineral grains. Thus, it may be possible for the fluid to progress relatively large distances along the grain boundaries after only short reaction durations without producing broad reaction fronts along the path.

A decade of cost-reduction in very large telescopes - The SST as prototype of special-purpose telescopes

NASA Astrophysics Data System (ADS)

Smith, Harlan J.

1989-10-01

Many design and technical innovations over the past ten or fifteen years have reduced the costs of very large telescopes by nearly an order of magnitude over those of classical designs. Still a further order of magnitude reduction is possible if the telescope is specialized for on-axis spectroscopy, giving up especially the luxuries of wide field, multiple focal positions, and access to all the sky at will. The SST (Spectroscopic Survey Telescope) will use eighty-five 1-m circular mirrors mounted in a steel frame composed of hundreds of interlocking tetrahedrons, keeping a fixed elevation angle of 60 deg with rotation only in azimuth. Using an optical fiber it will feed as much light to spectrographs as can be done by a conventional 8-m telescope, yet has a target basic completion cost of only $6 million.

Elastic, magnetic and electronic properties of iridium phosphide Ir 2P

DOE PAGES

Wang, Pei; Wang, Yonggang; Wang, Liping; ...

2016-02-24

Cubic (space group: Fm3¯m) iridium phosphide, Ir 2P, has been synthesized at high pressure and high temperature. Angle-dispersive synchrotron X-ray diffraction measurements on Ir 2P powder using a diamond-anvil cell at room temperature and high pressures (up to 40.6 GPa) yielded a bulk modulus of B 0 = 306(6) GPa and its pressure derivative B 0'= 6.4(5). Such a high bulk modulus attributed to the short and strongly covalent Ir-P bonds as revealed by first – principles calculations and three-dimensionally distributed [IrP 4] tetrahedron network. Indentation testing on a well–sintered polycrystalline sample yielded the hardness of 11.8(4) GPa. Relatively lowmore » shear modulus of ~64 GPa from theoretical calculations suggests a complicated overall bonding in Ir 2P with metallic, ionic, and covalent characteristics. Additionally, a spin glass behavior is indicated by magnetic susceptibility measurements.« less

Ab initio elastic properties and tensile strength of crystalline hydroxyapatite.

PubMed

Ching, W Y; Rulis, Paul; Misra, A

2009-10-01

We report elastic constant calculation and a "theoretical" tensile experiment on stoichiometric hydroxyapatite (HAP) crystal using an ab initio technique. These results compare favorably with a variety of measured data. Theoretical tensile experiments are performed on the orthorhombic cell of HAP for both uniaxial and biaxial loading. The results show considerable anisotropy in the stress-strain behavior. It is shown that the failure behavior of the perfect HAP crystal is brittle for tension along the z-axis with a maximum stress of 9.6 GPa at 10% strain. Biaxial failure envelopes from six "theoretical" loading tests show a highly anisotropic pattern. Structural analysis of the crystal under various stages of tensile strain reveals that the deformation behavior manifests itself mainly in the rotation of the PO(4) tetrahedron with concomitant movements of both the columnar and axial Ca ions. These results are discussed in the context of mechanical properties of bioceramic composites relevant to mineralized tissues.

Improving magnetosphere in situ observations using solar sails

NASA Astrophysics Data System (ADS)

Parsay, Khashayar; Schaub, Hanspeter; Schiff, Conrad; Williams, Trevor

2018-01-01

Past and current magnetosphere missions employ conventional spacecraft formations for in situ observations of the geomagnetic tail. Conventional spacecraft flying in inertially fixed Keplerian orbits are only aligned with the geomagnetic tail once per year, since the geomagnetic tail is always aligned with the Earth-Sun line, and therefore, rotates annually. Solar sails are able to artificially create sun-synchronous orbits such that the orbit apse line remains aligned with the geomagnetic tail line throughout the entire year. This continuous presence in the geomagnetic tail can significantly increase the science phase for magnetosphere missions. In this paper, the problem of solar sail formation design is explored using nonlinear programming to design optimal two-craft, triangle, and tetrahedron solar sail formations, in terms of formation quality and formation stability. The designed formations are directly compared to the formations used in NASA's Magnetospheric Multi-Scale mission.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Pei; Wang, Yonggang; Wang, Liping

Cubic (space group: Fm3¯m) iridium phosphide, Ir 2P, has been synthesized at high pressure and high temperature. Angle-dispersive synchrotron X-ray diffraction measurements on Ir 2P powder using a diamond-anvil cell at room temperature and high pressures (up to 40.6 GPa) yielded a bulk modulus of B 0 = 306(6) GPa and its pressure derivative B 0'= 6.4(5). Such a high bulk modulus attributed to the short and strongly covalent Ir-P bonds as revealed by first – principles calculations and three-dimensionally distributed [IrP 4] tetrahedron network. Indentation testing on a well–sintered polycrystalline sample yielded the hardness of 11.8(4) GPa. Relatively lowmore » shear modulus of ~64 GPa from theoretical calculations suggests a complicated overall bonding in Ir 2P with metallic, ionic, and covalent characteristics. Additionally, a spin glass behavior is indicated by magnetic susceptibility measurements.« less

From Two‐ to Three‐Dimensional Structures of a Supertetrahedral Boran Using Density Functional Calculations

PubMed Central

Getmanskii, Iliya V.; Steglenko, Dmitrii V.; Koval, Vitaliy V.; Zaitsev, Stanislav A.

2017-01-01

Abstract With help of the DFT calculations and imposing of periodic boundary conditions the geometrical and electronic structures were investigated of two‐ and three‐dimensional boron systems designed on the basis of graphane and diamond lattices in which carbons were replaced with boron tetrahedrons. The consequent studies of two‐ and three‐layer systems resulted in the construction of a three‐dimensional supertetrahedral borane crystal structure. The two‐dimensional supertetrahedral borane structures with less than seven layers are dynamically unstable. At the same time the three‐dimensional superborane systems were found to be dynamically stable. Lack of the forbidden electronic zone for the studied boron systems testifies that these structures can behave as good conductors. The low density of the supertetrahedral borane crystal structures (0.9 g cm−3) is close to that of water, which offers the perspective for their application as aerospace and cosmic materials. PMID:28402596

Two Comments on Bond Angles

NASA Astrophysics Data System (ADS)

Glaister, P.

1997-09-01

Tetrahedral Bond Angle from Elementary Trigonometry The alternative approach of using the scalar (or dot) product of vectors enables the determination of the bond angle in a tetrahedral molecule in a simple way. There is, of course, an even more straightforward derivation suitable for students who are unfamiliar with vectors, or products thereof, but who do know some elementary trigonometry. The starting point is the figure showing triangle OAB. The point O is the center of a cube, and A and B are at opposite corners of a face of that cube in which fits a regular tetrahedron. The required bond angle alpha = AÔB; and using Pythagoras' theorem, AB = 2(square root 2) is the diagonal of a face of the cube. Hence from right-angled triangle OEB, tan(alpha/2) = (square root 2) and therefore alpha = 2tan-1(square root 2) is approx. 109° 28' (see Fig. 1).

The cluster Ir4 and its interaction with a hydrogen impurity. A density functional study.

PubMed

Bussai, Chuenchit; Krüger, Sven; Vayssilov, Georgi N; Rösch, Notker

2005-07-07

To contribute to the understanding of how iridium particles act as catalysts for hydrogenation and dehydrogenation of hydrocarbons, we have determined structures and binding energies of various isomers of Ir(4) as well as HIr(4) on the basis of relativistic density functional theory. The most stable isomer of Ir(4) showed a square planar structure with eight unpaired electrons. The tetrahedral structure, experimentally suggested for supported species, was calculated 49 kJ mol(-1) less stable. Hydrogen coordinates preferentially to a single Ir center of the planar cluster with a binding energy of up to 88 kJ mol(-1) with respect to the atom in the H(2) molecule. Terminal interaction of hydrogen with an Ir(4) tetrahedron causes the cluster to open to a butterfly structure. We calculated terminal binding of hydrogen at different Ir(4) isomers to be more stable than bridge coordination, at variance with earlier studies.

Powering the programmed nanostructure and function of gold nanoparticles with catenated DNA machines

NASA Astrophysics Data System (ADS)

Elbaz, Johann; Cecconello, Alessandro; Fan, Zhiyuan; Govorov, Alexander O.; Willner, Itamar

2013-06-01

DNA nanotechnology is a rapidly developing research area in nanoscience. It includes the development of DNA machines, tailoring of DNA nanostructures, application of DNA nanostructures for computing, and more. Different DNA machines were reported in the past and DNA-guided assembly of nanoparticles represents an active research effort in DNA nanotechnology. Several DNA-dictated nanoparticle structures were reported, including a tetrahedron, a triangle or linear nanoengineered nanoparticle structures; however, the programmed, dynamic reversible switching of nanoparticle structures and, particularly, the dictated switchable functions emerging from the nanostructures, are missing elements in DNA nanotechnology. Here we introduce DNA catenane systems (interlocked DNA rings) as molecular DNA machines for the programmed, reversible and switchable arrangement of different-sized gold nanoparticles. We further demonstrate that the machine-powered gold nanoparticle structures reveal unique emerging switchable spectroscopic features, such as plasmonic coupling or surface-enhanced fluorescence.

Structural instability of the CoO 4 tetrahedral chain in SrCoO 3-δ thin films

DOE PAGES

Glamazda, A.; Choi, Kwang-yong; Lemmens, P.; ...

2015-08-31

Raman scattering experiments together with detailed lattice dynamic calculations are performed to elucidate crystallographic and electronic peculiarities of SrCoO 3-δ films. We observe that the 85 cm -1 phonon mode involving the rotation of a CoO 4 tetrahedron undergoes a hardening by 21 cm -1 when the temperature is decreased. In addition, new phonon modes appear at 651.5 and 697.6 cm -1 . The latter modes are attributed to the Jahn-Teller activated modes. Upon cooling from room temperature, all phonons exhibit an exponential-like increase of intensity with a characteristic energy of about 103–107 K. We attribute this phenomenon to anmore » instability of the CoO 4 tetrahedral chain structure, which constitutes a key ingredient to understand the electronic and structural properties of the brownmillerite SrCoO 2.5.« less

The Substructure of a Flux Transfer Event Observed by the MMS Spacecraft

NASA Technical Reports Server (NTRS)

Hwang, K.-J.; Sibeck, D. G.; Giles, B. L.; Pollock, C. J.; Gershman, D.; Avanov, L.; Paterson, W. R.; Dorelli, J. C.; Ergun, R. E.; Russel, C. T.;

Imparting biomolecules to a metal-organic framework material by controlled DNA tetrahedron encapsulation

PubMed Central

Jia, Yongmei; Wei, Benmei; Duan, Ruixue; Zhang, Ying; Wang, Boya; Hakeem, Abdul; Liu, Nannan; Ou, Xiaowen; Xu, Shaofang; Chen, Zhifei; Lou, Xiaoding; Xia, Fan

2014-01-01

Recently, the incorporation of biomolecules in Metal-organic frameworks (MOFs) attracts many attentions because of controlling the functions, properties and stability of trapped molecules. Although there are few reports on protein/MOFs composites and their applications, none of DNA/MOFs composite is reported, as far as we know. Here, we report a new composite material which is self-assembled from 3D DNA (guest) and pre-synthesized MOFs (host) by electrostatic interactions and hydrophilic interactions in a well-dispersed fashion. Its biophysical characterization is well analyzed by fluorescence spectroscopy, quartz crystal microbalance (QCM) and transmission electron microscopy (TEM). This new composite material keeps 3D DNA nanostructure more stable than only 3D DNA nanostructure in DI water at room temperature, and stores amounts of genetic information. It will make DNA as a guest for MOFs and MOFs become a new platform for the development of DNA nanotechnology. PMID:25090047

Evolutionary trade-offs and the structure of polymorphisms.

PubMed

Sheftel, Hila; Szekely, Pablo; Mayo, Avi; Sella, Guy; Alon, Uri

2018-05-26

Populations of organisms show genetic differences called polymorphisms. Understanding the effects of polymorphisms is important for biology and medicine. Here, we ask which polymorphisms occur at high frequency when organisms evolve under trade-offs between multiple tasks. Multiple tasks present a problem, because it is not possible to be optimal at all tasks simultaneously and hence compromises are necessary. Recent work indicates that trade-offs lead to a simple geometry of phenotypes in the space of traits: phenotypes fall on the Pareto front, which is shaped as a polytope: a line, triangle, tetrahedron etc. The vertices of these polytopes are the optimal phenotypes for a single task. Up to now, work on this Pareto approach has not considered its genetic underpinnings. Here, we address this by asking how the polymorphism structure of a population is affected by evolution under trade-offs. We simulate a multi-task selection scenario, in which the population evolves to the Pareto front: the line segment between two archetypes or the triangle between three archetypes. We find that polymorphisms that become prevalent in the population have pleiotropic phenotypic effects that align with the Pareto front. Similarly, epistatic effects between prevalent polymorphisms are parallel to the front. Alignment with the front occurs also for asexual mating. Alignment is reduced when drift or linkage is strong, and is replaced by a more complex structure in which many perpendicular allele effects cancel out. Aligned polymorphism structure allows mating to produce offspring that stand a good chance of being optimal multi-taskers in at least one of the locales available to the species.This article is part of the theme issue 'Self-organization in cell biology'. © 2018 The Author(s).

Generalized Analysis Tools for Multi-Spacecraft Missions

NASA Astrophysics Data System (ADS)

Chanteur, G. M.

2011-12-01

Analysis tools for multi-spacecraft missions like CLUSTER or MMS have been designed since the end of the 90's to estimate gradients of fields or to characterize discontinuities crossed by a cluster of spacecraft. Different approaches have been presented and discussed in the book "Analysis Methods for Multi-Spacecraft Data" published as Scientific Report 001 of the International Space Science Institute in Bern, Switzerland (G. Paschmann and P. Daly Eds., 1998). On one hand the approach using methods of least squares has the advantage to apply to any number of spacecraft [1] but is not convenient to perform analytical computation especially when considering the error analysis. On the other hand the barycentric approach is powerful as it provides simple analytical formulas involving the reciprocal vectors of the tetrahedron [2] but appears limited to clusters of four spacecraft. Moreover the barycentric approach allows to derive theoretical formulas for errors affecting the estimators built from the reciprocal vectors [2,3,4]. Following a first generalization of reciprocal vectors proposed by Vogt et al [4] and despite the present lack of projects with more than four spacecraft we present generalized reciprocal vectors for a cluster made of any number of spacecraft : each spacecraft is given a positive or nul weight. The non-coplanarity of at least four spacecraft with strictly positive weights is a necessary and sufficient condition for this analysis to be enabled. Weights given to spacecraft allow to minimize the influence of some spacecraft if its location or the quality of its data are not appropriate, or simply to extract subsets of spacecraft from the cluster. Estimators presented in [2] are generalized within this new frame except for the error analysis which is still under investigation. References [1] Harvey, C. C.: Spatial Gradients and the Volumetric Tensor, in: Analysis Methods for Multi-Spacecraft Data, G. Paschmann and P. Daly (eds.), pp. 307-322, ISSI SR-001, 1998. [2] Chanteur, G.: Spatial Interpolation for Four Spacecraft: Theory, in: Analysis Methods for Multi-Spacecraft Data, G. Paschmann and P. Daly (eds.), pp. 371-393, ISSI SR-001, 1998. [3] Chanteur, G.: Accuracy of field gradient estimations by Cluster: Explanation of its dependency upon elongation and planarity of the tetrahedron, pp. 265-268, ESA SP-449, 2000. [4] Vogt, J., Paschmann, G., and Chanteur, G.: Reciprocal Vectors, pp. 33-46, ISSI SR-008, 2008.

TET Explorers: Pushing back the frontiers of Science

NASA Astrophysics Data System (ADS)

Curtis, S. A.; Clark, P. E.; Garvin, J. B.; Rilee, M. L.; Dorband, J. E.; Cheung, C. Y.; Sams, J. E.

2005-12-01

We are in the process of developing Tetrahedral Explorer Technologies (TETs) for the extreme mobility needed to explore remote, rugged terrain. TET architecture is based on the tetrahedron as building block, acting singly or interconnected, where apices act as nodes from which struts reversibly deploy. Conformable tetrahedra are the simplest space-filling form the way triangles are the simplest plane-filling facets. The tetrahedral framework acts as a simple skeletal muscular structure. Reconfigurable architecture is essential in exploration because reaching features of the greatest potential interest requires crossing a wide range of terrains. Thus, areas of interest are relatively inaccessible to permanently appendaged vehicles. For example, morphology and geochemistry of interior basins, walls, and ejecta blankets of impact structures must all be studied to understand the nature of an impact event. The crater floor might be relatively flat and navigable, while typical crater walls are variably sloping, and dominated by unconsolidated debris. To be totally functional, structures must form pseudo-appendages varying in size, rate, and manner of deployment (gait). We have already prototyped a simple robotic walker from a single reconfigurable tetrahedron capable of tumbling and are simulating and building a prototype of the more evolved 12Tetrahedral Walker (Autonomous Lunar Investigator) which has interior nodes for payload, more continuous motion, and is commandable through a user friendly interface. Our current applications consist of a more differentiated architecture to form detachable, reconfigurable, reshapable linearly extendable bodies (Class W or Worm), ranging from arms terminating in opposable digits (Class S or Spider) to act as manual assistant subsystems on rovers, to autonomous pseudo-hominid clamberers (Class M or Mammal), with extensions terminating in a wider range of sensors. We are now simulating Class W and Class S gaits and will be building a prototype rover arm. Ultimately, complex continuous n-tetrahedral structures, more advanced versions of Class A, will have deployable outer skin, and even higher degrees of freedom. Combined high and low level intelligence through an extended neural interface will allow `shape shifting' for required function, from surface-conformable lander to amorphous rover to concave surface formation for antenna function. Such architecture will consist of reusable, reconfigurable, mobile, and self-repairing structures, capable of acting as a multi-functional infrastructure. TET systems will act as robotic adjuncts to human explorers, enabling access to otherwise inaccessible resources essential to sustaining human presence.

On the determination of the glass forming ability of AlxZr1-x alloys using molecular dynamics, Monte Carlo simulations, and classical thermodynamics

NASA Astrophysics Data System (ADS)

Harvey, Jean-Philippe; Gheribi, Aïmen E.; Chartrand, Patrice

2012-10-01

In this work, the glass forming ability of Al-Zr alloys is quantified using Monte Carlo (MC) and molecular dynamic (MD) simulations as well as classical thermodynamic calculations. The total energy of each studied structure of the Al-Zr system is described using the modified embedded atom model in the second-nearest-neighbour formalism. The parameterized Al-Zr cross potential which has been extensively validated using available experimental and ab initio data for several solid structures and for the liquid phase is used to evaluate thermodynamic, structural, and physical properties of the glass state and of the fully disordered (FD) face-centered cubic (FCC) solid solution with no short range order (SRO). The local environment of the Al-Zr amorphous phase is identified to be similar to that of a FCC solid structure with short range chemical order. A new approach to model the Gibbs energy of the amorphous phase based on the cluster variation method in the tetrahedron approximation is presented. The Gibbs energy of the fully disordered FCC solid solution with no short range order is determined and compared to the Gibbs energy of the amorphous phase. According to our volumetric and energetic criteria defined in our work to evaluate the possible formation of a glass structure at room temperature and zero pressure, a glass forming range of (0.25≤XZr≤0.75) and of (0.21≤XZr≤0.75) are identified, respectively. All the available quantitative experimental data regarding the amorphization of Al-Zr alloys are compared to the prediction of our MD/MC simulations throughout this study.

Contribution of 3D inversion of Electrical Resistivity Tomography data applied to volcanic structures

NASA Astrophysics Data System (ADS)

Portal, Angélie; Fargier, Yannick; Lénat, Jean-François; Labazuy, Philippe

2016-04-01

The electrical resistivity tomography (ERT) method, initially developed for environmental and engineering exploration, is now commonly used for geological structures imaging. Such structures can present complex characteristics that conventional 2D inversion processes cannot perfectly integrate. Here we present a new 3D inversion algorithm named EResI, firstly developed for levee investigation, and presently applied to the study of a complex lava dome (the Puy de Dôme volcano, France). EResI algorithm is based on a conventional regularized Gauss-Newton inversion scheme and a 3D non-structured discretization of the model (double grid method based on tetrahedrons). This discretization allows to accurately model the topography of investigated structure (without a mesh deformation procedure) and also permits a precise location of the electrodes. Moreover, we demonstrate that a complete 3D unstructured discretization limits the number of inversion cells and is better adapted to the resolution capacity of tomography than a structured discretization. This study shows that a 3D inversion with a non-structured parametrization has some advantages compared to classical 2D inversions. The first advantage comes from the fact that a 2D inversion leads to artefacts due to 3D effects (3D topography, 3D internal resistivity). The second advantage comes from the fact that the capacity to experimentally align electrodes along an axis (for 2D surveys) depends on the constrains on the field (topography...). In this case, a 2D assumption induced by 2.5D inversion software prevents its capacity to model electrodes outside this axis leading to artefacts in the inversion result. The last limitation comes from the use of mesh deformation techniques used to accurately model the topography in 2D softwares. This technique used for structured discretization (Res2dinv) is prohibed for strong topography (>60 %) and leads to a small computational errors. A wide geophysical survey was carried out on the Puy de Dôme volcano resulting in 12 ERT profiles with approximatively 800 electrodes. We performed two processing stages by inverting independently each profiles in 2D (RES2DINV software) and the complete data set in 3D (EResI). The comparison of the 3D inversion results with those obtained through a conventional 2D inversion process underlined that EResI allows to accurately take into account the random electrodes positioning and reduce out-line artefacts into the inversion models due to positioning errors out of the profile axis. This comparison also highlighted the advantages to integrate several ERT lines to compute the 3D models of complex volcanic structures. Finally, the resulting 3D model allows a better interpretation of the Puy de Dome Volcano.

Structure and properties of ZnSxSe1-x thin films deposited by thermal evaporation of ZnS and ZnSe powder mixtures

NASA Astrophysics Data System (ADS)

Valeev, R. G.; Romanov, E. A.; Vorobiev, V. L.; Mukhgalin, V. V.; Kriventsov, V. V.; Chukavin, A. I.; Robouch, B. V.

2015-02-01

Interest to ZnSxSe1-x alloys is due to their band-gap tunability varying S and Se content. Films of ZnSxSe1-x were grown evaporating ZnS and ZnSe powder mixtures onto SiO2, NaCl, Si and ITO substrates using an original low-cost method. X-ray diffraction patterns and Raman spectroscopy, show that the lattice structure of these films is cubic ZnSe-like, as S atoms replace Se and film compositions have their initial S/Se ratio. Optical absorption spectra show that band gap values increase from 2.25 to 3 eV as x increases, in agreement with the literature. Because S atomic radii are smaller than Se, EXAFS spectra confirm that bond distances and Se coordination numbers decrease as the Se content decreases. The strong deviation from linearity of ZnSe coordination numbers in the ZnSxSe1-x indicate that within this ordered crystal structure strong site occupation preferences occur in the distribution of Se and S ions. The behavior is quantitatively confirmed by the strong deviation from the random Bernoulli distribution of the three sight occupation preference coefficients of the strained tetrahedron model. Actually, the ternary ZnSxSe1-x system is a bi-binary (ZnS+ZnSe) alloy with evanescent formation of ternary configurations throughout the x-range.

Hydrothermal Fluids, Nebular Vapors and Silicate MELTS As Seem through the Eyes of Minerals

NASA Astrophysics Data System (ADS)

Sack, R. O.

2014-12-01

Three cases where advances in mineral thermochemistry provide new insights into geological processes are discussed: (I) Sb-rich fahlores are used to constrain compositions of hydrothermal fluids and processes responsible for Ag-Pb-Zn sulfide ores from three Ag mining districts, Keno Hill, (Yukon, Canada); Julcani, (Angaraes, Peru); Coeur d'Alene, (Idaho, USA), confirming that the Ag initially contained in galena solid solutions was a substantial contributor to the total Ag mined in each of them; (II) Al8/3O4-rich MgAl2O4-Al8/3O4 spinels may have condensed from the primordial solar nebula, with their Al8/3O4 annealed out with cooling, as AgSbS2 is "annealed" out of galena in Ag-Pb-Zn ore deposits. Such spinels may explain inconsistencies between mineral condensation sequences recorded in Ca-Al-rich inclusions (CAIs) in carbonaceous chondrites and those calculated assuming spinel was MgAl2O4. A new thermodynamical model and corundum-bearing CAIs, suggest we may anticipate realization of higher temperatures and pressures of canonical condensation than currently in vogue; (III) Fassitic pyroxenes in the composition space CaMgSi2O6 (Di) - CaTiAlSiO6 (Gr) - CaTi1/2Mg1/2AlSiO6 (AlBf) - CaAl2SiO6 (CATS) exhibit at least one prominent gap evident in composition data from CAIs. This may be interpreted as due to the near superposition of the extension of the Di- AlBf gap into this fassaite tetrahedron, with an isolated two-phase region formed by the double intersections of the (Gr+CATS) - AlBf critical curve with the surfaces of constant Ti(Al)-1 exchange potential characteristic of CAIs. A thermodynamic model for fassaites may provide context for critical thinking about CAI petrogenesis, as well as presaging potential refinements to the thermochemical model for pyroxenes in MELTS.

New Co–Pd–Zn γ-Brasses with Dilute Ferrimagnetism and Co 2Zn 11 Revisited: Establishing the Synergism between Theory and Experiment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xie, Weiwei; Miller, Gordon J

2014-04-22

A synergism between electronic structure theory and the targeted synthesis of new ternary γ-brass compounds is demonstrated in the Co–Zn system. Co 2Zn 11, which adopts a cubic γ-brass structure, is shown to be at the Zn-rich end of a homogeneity range that varies from 15.4 to 22.1 atom % Co. Four samples were examined by single-crystal diffraction, all of which crystallize in space group I43¯m with the lattice parameter ranging from 8.9851(1) to 8.8809(1) Å as the Co content increases. In the 26-atom γ-brass clusters, Co atoms preferentially occupy the outer tetrahedron (OT) sites and then replace Zn atomsmore » at the octahedron (OH) sites at higher Co concentrations. In addition, a small fraction of vacancies occurs on the inner tetrahedron (IT) sites. The electronic structure of Co 2Zn 11 shows two distinct pseudogaps near the Fermi level: one at 292 valence electrons per primitive unit cell and the other at 302–304 valence electrons per primitive unit cell. Using molecular orbital arguments applied to the body-centered cubic packing of the 26-atom Co 4Zn 22 γ-brass cluster, these pseudogaps arise from (i) splitting among the valence s and p orbitals, which gives rise to the Hume–Rothery electron counting rule, and (ii) splitting within the manifold of Co 3d orbitals via Co–Zn orbital interactions. Co 2Zn 11 is Pauli paramagnetic, although the density of states at the Fermi level is large, whereas Curie–Weiss behavior emerges for higher Co concentrations. Because Pd has a size and an electronegativity similar to those of Zn, and inspired by the pseudogaps in the electronic density of states curve of Co 2Zn 11, Pd-doped γ-brass compounds were designed and two new γ-brass compounds were obtained: Co 0.92(2)Pd 1.08Zn 11 and Co 2.50(1)Pd 2.50Zn 8. In these, the site preferences for Co and Pd can be rationalized by electronic structure calculations. The densities of states indicate that Co 3d states are the major contributors near their Fermi levels, with the Pd 4d band lying ~2–3 eV below this. The magnetic properties of the Co–Pd–Zn γ-brasses are quite different from those of Co 2Zn 11: a giant magnetic moment on the Co atom is induced by the Pd atom, and Co 2.50(1)Pd 2.50Zn 8 shows magnetization consistent with a dilute ferrimagnet. The results of first-principles calculations on two different models of the 26-atom γ-brass clusters indicate that intracluster Co–Co exchange is ferromagnetic, whereas intercluster Co–Co exchange is antiferromagnetic. These different magnetic exchange interactions provide rationalization for the high-temperature magnetization behavior of Co 2.50(1)Pd 2.50Zn 8.« less

Germanium microflower-on-nanostem as a high-performance lithium ion battery electrode

PubMed Central

Lee, Gwang-Hee; Kwon, S. Joon; Park, Kyung-Soo; Kang, Jin-Gu; Park, Jae-Gwan; Lee, Sungjun; Kim, Jae-Chan; Shim, Hyun-Woo; Kim, Dong-Wan

2014-01-01

We demonstrate a new design of Ge-based electrodes comprising three-dimensional (3-D) spherical microflowers containing crystalline nanorod networks on sturdy 1-D nanostems directly grown on a metallic current collector by facile thermal evaporation. The Ge nanorod networks were observed to self-replicate their tetrahedron structures and form a diamond cubic lattice-like inner network. After etching and subsequent carbon coating, the treated Ge nanostructures provide good electrical conductivity and are resistant to gradual deterioration, resulting in superior electrochemical performance as anode materials for LIBs, with a charge capacity retention of 96% after 100 cycles and a high specific capacity of 1360 mA h g−1 at 1 C and a high-rate capability with reversible capacities of 1080 and 850 mA h g−1 at the rates of 5 and 10 C, respectively. The improved electrochemical performance can be attributed to the fast electron transport and good strain accommodation of the carbon-filled Ge microflower-on-nanostem hybrid electrode. PMID:25363317

Antiferromagnetic order and the structural order-disorder transition in the Cd6Ho quasicrystal approximant

NASA Astrophysics Data System (ADS)

Kreyssig, Andreas; Beutier, Guillaume; Hiroto, Takanobu; Kim, Min Gyu; Tucker, Gregory S.; de Boissieu, Marc; Tamura, Ryuji; Goldman, Alan I.

2013-09-01

It has generally been accepted that the orientational ordering of the Cd4 tetrahedron within the Cd6 R quasicrystal approximants is kinetically inhibited for R = Ho, Er, Tm and Lu by steric constraints. Our high-resolution X-ray scattering measurements of the Cd6Ho quasicrystal approximant, however, reveal an abrupt (first-order) transition to a monoclinic structure below T S = 178 K for samples that have 'aged' at room temperature for approximately one year, reopening this question. Using X-ray resonant magnetic scattering at the Ho L 3-edge we have elucidated the nature of the antiferromagnetic ordering below T N = 8.5 K in Cd6Ho. The magnetic Bragg peaks are found at the charge forbidden H + K + L = 2n + 1 positions, referenced to the high-temperature body-centred cubic structure. In general terms, this corresponds to antiferromagnetic arrangements of the Ho moments on adjacent clusters in the unit cell as previously found for Cd6Tb.

Dynamic Covalent Synthesis of Aryleneethynylene Cages through Alkyne Metathesis: Dimer, Tetramer, or Interlocked Complex?

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Qi; Yu, Chao; Zhang, Chenxi

A dynamic covalent approach towards rigid aryleneethynylene covalent organic polyhedrons (COPs) was explored. Our study on the relationship of the COP structures and the geometry of their building blocks reveals that the topology of aryleneethynylene COPs strongly depends on the size of the building blocks. A tetramer (D2h symmetric), dimer, or interlocked complex can be formed from monomers with the same face-to-edge angle but in different sizes. As alkyne metathesis is a self-exchange reaction and non-directional, the cyclooligomerization of multi-alkyne monomers involves both intramolecular cyclization and intermolecular metathesis reaction, resulting in complicated thermodynamic process disturbed by kinetic competition. Although amore » tetrahedron-shaped tetramer (Td symmetric) has comparable thermodynamic stability to a D2h symmetric tetramer, its formation is kinetically disfavored and was not observed experimentally. Aryleneethynylene COPs consist of purely unsaturated carbon backbones and exhibit large internal cavities, which would have interesting applications in host-guest chemistry and development of porous materials.« less

Mobility and coalescence of stacking fault tetrahedra in Cu

DOE Office of Scientific and Technical Information (OSTI.GOV)

Martínez, Enrique; Uberuaga, Blas P.

Stacking fault tetrahedra (SFTs) are ubiquitous defects in face-centered cubic metals. They are produced during cold work plastic deformation, quenching experiments or under irradiation. From a dislocation point of view, the SFTs are comprised of a set of stair-rod dislocations at the (110) edges of a tetrahedron bounding triangular stacking faults. These defects are extremely stable, increasing their energetic stability as they grow in size. At the sizes visible within transmission electron microscope they appear nearly immobile. Contrary to common belief, we show in this report, using a combination of molecular dynamics and temperature accelerated dynamics, how small SFTs canmore » diffuse by temporarily disrupting their structure through activated thermal events. More over, we demonstrate that the diffusivity of defective SFTs is several orders of magnitude higher than perfect SFTs, and can be even higher than isolated vacancies. Finally, we show how SFTs can coalesce, forming a larger defect in what is a new mechanism for the growth of these omnipresent defects.« less

Mobility and coalescence of stacking fault tetrahedra in Cu

DOE PAGES

Martínez, Enrique; Uberuaga, Blas P.

2015-03-13

Stacking fault tetrahedra (SFTs) are ubiquitous defects in face-centered cubic metals. They are produced during cold work plastic deformation, quenching experiments or under irradiation. From a dislocation point of view, the SFTs are comprised of a set of stair-rod dislocations at the (110) edges of a tetrahedron bounding triangular stacking faults. These defects are extremely stable, increasing their energetic stability as they grow in size. At the sizes visible within transmission electron microscope they appear nearly immobile. Contrary to common belief, we show in this report, using a combination of molecular dynamics and temperature accelerated dynamics, how small SFTs canmore » diffuse by temporarily disrupting their structure through activated thermal events. More over, we demonstrate that the diffusivity of defective SFTs is several orders of magnitude higher than perfect SFTs, and can be even higher than isolated vacancies. Finally, we show how SFTs can coalesce, forming a larger defect in what is a new mechanism for the growth of these omnipresent defects.« less

Mobility and coalescence of stacking fault tetrahedra in Cu

PubMed Central

Martínez, Enrique; Uberuaga, Blas P.

2015-01-01

Stacking fault tetrahedra (SFTs) are ubiquitous defects in face-centered cubic metals. They are produced during cold work plastic deformation, quenching experiments or under irradiation. From a dislocation point of view, the SFTs are comprised of a set of stair-rod dislocations at the (110) edges of a tetrahedron bounding triangular stacking faults. These defects are extremely stable, increasing their energetic stability as they grow in size. At the sizes visible within transmission electron microscope they appear nearly immobile. Contrary to common belief, we show in this report, using a combination of molecular dynamics and temperature accelerated dynamics, how small SFTs can diffuse by temporarily disrupting their structure through activated thermal events. More over, we demonstrate that the diffusivity of defective SFTs is several orders of magnitude higher than perfect SFTs, and can be even higher than isolated vacancies. Finally, we show how SFTs can coalesce, forming a larger defect in what is a new mechanism for the growth of these omnipresent defects. PMID:25765711

Numerical electromagnetic frequency domain analysis with discrete exterior calculus

NASA Astrophysics Data System (ADS)

Chen, Shu C.; Chew, Weng Cho

2017-12-01

In this paper, we perform a numerical analysis in frequency domain for various electromagnetic problems based on discrete exterior calculus (DEC) with an arbitrary 2-D triangular or 3-D tetrahedral mesh. We formulate the governing equations in terms of DEC for 3-D and 2-D inhomogeneous structures, and also show that the charge continuity relation is naturally satisfied. Then we introduce a general construction for signed dual volume to incorporate material information and take into account the case when circumcenters fall outside triangles or tetrahedrons, which may lead to negative dual volume without Delaunay triangulation. Then we examine the boundary terms induced by the dual mesh and provide a systematical treatment of various boundary conditions, including perfect magnetic conductor (PMC), perfect electric conductor (PEC), Dirichlet, periodic, and absorbing boundary conditions (ABC) within this method. An excellent agreement is achieved through the numerical calculation of several problems, including homogeneous waveguides, microstructured fibers, photonic crystals, scattering by a 2-D PEC, and resonant cavities.

An efficicient data structure for three-dimensional vertex based finite volume method

NASA Astrophysics Data System (ADS)

Akkurt, Semih; Sahin, Mehmet

2017-11-01

A vertex based three-dimensional finite volume algorithm has been developed using an edge based data structure.The mesh data structure of the given algorithm is similar to ones that exist in the literature. However, the data structures are redesigned and simplied in order to fit requirements of the vertex based finite volume method. In order to increase the cache efficiency, the data access patterns for the vertex based finite volume method are investigated and these datas are packed/allocated in a way that they are close to each other in the memory. The present data structure is not limited with tetrahedrons, arbitrary polyhedrons are also supported in the mesh without putting any additional effort. Furthermore, the present data structure also supports adaptive refinement and coarsening. For the implicit and parallel implementation of the FVM algorithm, PETSc and MPI libraries are employed. The performance and accuracy of the present algorithm are tested for the classical benchmark problems by comparing the CPU time for the open source algorithms.

Current Structure and Nonideal Behavior at Magnetic Null Points in the Turbulent Magnetosheath

NASA Technical Reports Server (NTRS)

Wendel, D. E.; Adrian, M. L.

2013-01-01

The Poincaré index indicates that the Cluster spacecraft tetrahedron entraps a number of 3-D magnetic nulls during an encounter with the turbulent magnetosheath. Previous researchers have found evidence for reconnection at one of the many filamentary current layers observed by Cluster in this region. We find that many of the entrained nulls are also associated with strong currents. We dissect the current structure of a pair of spiral nulls that may be topologically connected. At both nulls, we find a strong current along the spine, accompanied by a somewhat more modest current perpendicular to the spine that tilts the fan toward the axis of the spine. The current along the fan is comparable to the that along the spine. At least one of the nulls manifests a rotational flow pattern in the fan plane that is consistent with torsional spine reconnection as predicted by theory. These results emphasize the importance of examining the magnetic topology in interpreting the nature of currents and reconnection in 3-D turbulence.

Influences of lattice vibration and electron transition on thermal emissivity of Nd3+ doped LaMgAl11O19 hexaaluminates for metallic thermal protection system

NASA Astrophysics Data System (ADS)

Liu, Hong-Zhi; Liu, Zhan-Guo; Ouyang, Jia-Hu; Wang, Ya-Ming

2012-10-01

Normal spectral emissivity of La1-xNdxMgAl11O19 (x = 0.05, 0.10, 0.15, 0.25) ceramics has a maximum value at the Nd3+ content of x = 0.10 in the wavelength range of 3-6 μm. The difference in emissivity at short wavelengths of 3-6 μm is tightly linked to the absorption transitions from 4I9/2 to 4F3/2, 4I15/2, and 4I13/2 and the intensities of radiation transitions from 4F3/2 to 4I11/2 and 4I13/2 of Nd3+ in LaMgAl11O19 ceramics. However, in the wavelength range of 6-14 μm, the emissivity is quite similar for all the samples, which can be ascribed to the stretching vibration of Al-O tetrahedron and Al-O octahedron.

From Two- to Three-Dimensional Structures of a Supertetrahedral Boran Using Density Functional Calculations.

PubMed

Getmanskii, Iliya V; Minyaev, Ruslan M; Steglenko, Dmitrii V; Koval, Vitaliy V; Zaitsev, Stanislav A; Minkin, Vladimir I

2017-08-14

With help of the DFT calculations and imposing of periodic boundary conditions the geometrical and electronic structures were investigated of two- and three-dimensional boron systems designed on the basis of graphane and diamond lattices in which carbons were replaced with boron tetrahedrons. The consequent studies of two- and three-layer systems resulted in the construction of a three-dimensional supertetrahedral borane crystal structure. The two-dimensional supertetrahedral borane structures with less than seven layers are dynamically unstable. At the same time the three-dimensional superborane systems were found to be dynamically stable. Lack of the forbidden electronic zone for the studied boron systems testifies that these structures can behave as good conductors. The low density of the supertetrahedral borane crystal structures (0.9 g cm -3 ) is close to that of water, which offers the perspective for their application as aerospace and cosmic materials. © 2017 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

Two-Dimensional Stoichiometric Boron Oxides as a Versatile Platform for Electronic Structure Engineering.

PubMed

Zhang, Ruiqi; Li, Zhenyu; Yang, Jinlong

2017-09-21

Oxides of two-dimensional (2D) atomic crystals have been widely studied due to their unique properties. In most 2D oxides, oxygen acts as a functional group, which makes it difficult to control the degree of oxidation. Because borophene is an electron-deficient system, it is expected that oxygen will be intrinsically incorporated into the basal plane of borophene, forming stoichiometric 2D boron oxide (BO) structures. By using first-principles global optimization, we systematically explore structures and properties of 2D BO systems with well-defined degrees of oxidation. Stable B-O-B and OB 3 tetrahedron structure motifs are identified in these structures. Interesting properties, such as strong linear dichroism, Dirac node-line (DNL) semimetallicity, and negative differential resistance, have been predicted for these systems. Our results demonstrate that 2D BO represents a versatile platform for electronic structure engineering via tuning the stoichiometric degree of oxidation, which leads to various technological applications.

Development of ultraviolet rigidizable materials. [expandable space erectable structures

NASA Technical Reports Server (NTRS)

Salisbury, D. P.

1979-01-01

A series of tests was performed to determine an optimum resin to be used as a UV rigidizable matrix in expandable rigidizable space structures. Commercially available resins including several types of polyesters, epoxies, epoxy-acrylics, an acrylic and a urethane were used as well as a polyester, produced by 3M Company's Solar Laboratory facility, which was found the best from the standpoint of physical properties and ability to be 'B' staged. Two other synthesized materials were also tested, but were not found to be superior to the Solar resin. An optimum fabric for use with the preferred resin was not found; however, the 15 ounce fabric from Solar Laboratories has the best combination of physical properties with respect to handling and processing characteristics. Expansion techniques for tubular structures, 'B' staging of the solar resin, and stowage techniques for up to 5 months were developed. A one meter high tetrahedron preprototype structure was prepared to evaluate and demonstrate stowage, deployment, and rigidization techniques.

Octupolar tensors for liquid crystals

NASA Astrophysics Data System (ADS)

Chen, Yannan; Qi, Liqun; Virga, Epifanio G.

2018-01-01

A third-rank three-dimensional symmetric traceless tensor, called the octupolar tensor, has been introduced to study tetrahedratic nematic phases in liquid crystals. The octupolar potential, a scalar-valued function generated on the unit sphere by that tensor, should ideally have four maxima (on the vertices of a tetrahedron), but it was recently found to possess an equally generic variant with three maxima instead of four. It was also shown that the irreducible admissible region for the octupolar tensor in a three-dimensional parameter space is bounded by a dome-shaped surface, beneath which is a separatrix surface connecting the two generic octupolar states. The latter surface, which was obtained through numerical continuation, may be physically interpreted as marking a possible intra-octupolar transition. In this paper, by using the resultant theory of algebraic geometry and the E-characteristic polynomial of spectral theory of tensors, we give a closed-form, algebraic expression for both the dome-shaped surface and the separatrix surface. This turns the envisaged intra-octupolar transition into a quantitative, possibly observable prediction.

[Coupled Analysis of Fluid-Structure Interaction of a Micro-Mechanical Valve for Glaucoma Drainage Devices].

PubMed

Siewert, S; Sämann, M; Schmidt, W; Stiehm, M; Falke, K; Grabow, N; Guthoff, R; Schmitz, K-P

2015-12-01

Glaucoma is the leading cause of irreversible blindness worldwide. In therapeutically refractory cases, alloplastic glaucoma drainage devices (GDD) are being increasingly used to decrease intraocular pressure. Current devices are mainly limited by fibrotic encapsulation and postoperative hypotension. Preliminary studies have described the development of a glaucoma microstent to control aqueous humour drainage from the anterior chamber into the suprachoroidal space. One focus of these studies was on the design of a micro-mechanical valve placed in the anterior chamber to inhibit postoperative hypotension. The present report describes the coupled analysis of fluid-structure interaction (FSI) as basis for future improvements in the design micro-mechanical valves. FSI analysis was carried out with ANSYS 14.5 software. Solid and fluid geometry were combined in a model, and the corresponding material properties of silicone (Silastic Rx-50) and water at room temperature were assigned. The meshing of the solid and fluid domains was carried out in accordance with the results of a convergence study with tetrahedron elements. Structural and fluid mechanical boundary conditions completed the model. The FSI analysis takes into account geometric non-linearity and adaptive remeshing to consider changing geometry. A valve opening pressure of 3.26 mmHg was derived from the FSI analysis and correlates well with the results of preliminary experimental fluid mechanical studies. Flow resistance was calculated from non-linear pressure-flow characteristics as 8.5 × 10(-3) mmHg/µl  · min(-1) and 2.7 × 10(-3) mmHg/µl  · min(-1), respectively before and after valve opening pressure is exceeded. FSI analysis indicated leakage flow before valve opening, which is due to the simplified model geometry. The presented bidirectional coupled FSI analysis is a powerful tool for the development of new designs of micro-mechanical valves for GDD and may help to minimise the time and cost expended on manufacturing and testing prototypes. Further optimisation of the FSI model is expected to ensure further convergence between the simulation and the results of experimental investigations. Georg Thieme Verlag KG Stuttgart · New York.

The improved scintillation crystal lead tungstate scintillation for PET

NASA Astrophysics Data System (ADS)

Wan, Youbao; WU, Rurong; Xiao, Linrong; Zhang, Jianxin; Yang, Peizhi; Yan, Hui

2009-07-01

As a valuable material for the detecting of γ-ray, PbWO4 and BaF2:PbWO4 crystals were grown by a novel multi-crucible temperature gradient system developed by ourselves. Utilizing a topical partial heating method, this system can form a topical partial high temperature in its hearth. Thus this system could melt raw materials in step by step as requirement. The advantage of this method is that there would be solid obstruct left on the melt in the procedure of the crystal growing up. The left obstruct could prevent the volatilization of the component in the melt. Hence it is helpful for the composition homogenization in the crystal. The system also offers a sustaining device for multi-crucibles and thus it can grow many crystals simultaneity. The optical properties and scintillation properties of the crystals were studied. The results reveal that the ions doping improves the scintillation properties of the crystal. The transmittance spectra show that the transmittance of BaF2:PbWO4 crystals are better than that of PbWO4 crystals. For the PbWO4 crystals, their absorption edge is at 325nm, and their maximum transmittance is 68%. For the BaF2:PbWO4 crystals, their absorption edge is at 325nm and their maximum transmittance is upto76%. The X-ray excited luminescence spectra shows that the luminescence peak is at 420nm for the samples of PbWO4 crystal while the peak is at 430nm for the samples of BaF2:PbWO4 crystal respectively. The luminescence intensity of the samples of BaF2:PbWO4 crystal is about two times than that of PbWO4 crystal. And their peak shape is different for the two kind of crystal. The light yield of BaF2:PbWO4 crystals is about 2.9 times than that of PbWO4 crystal Analyzing these scintillation properties, we find that the VPb 3+ and VO- defects do harm for the optical properties of the crystal. Ions doping method could reduce the defect concentration and improving its illumination performance of the crystal. Specially, the doped F- ions in O2- site can induce the aberrance of the [WO4]2- tetrahedron and form [WO3F]- tetrahedron which has more active blue light yield, thus improve the light yield of the crystal. The improved light yield of BaF2:PbWO4 crystals is valuable for the medical diagnosing instrument PET and CT with high resolving power

Efficient cluster-based catalysts for asymmetric hydrogenation of α-unsaturated carboxylic acids.

PubMed

Moberg, Viktor; Duquesne, Robin; Contaldi, Simone; Röhrs, Oliver; Nachtigall, Jonny; Damoense, Llewellyn; Hutton, Alan T; Green, Michael; Monari, Magda; Santelia, Daniela; Haukka, Matti; Nordlander, Ebbe

2012-09-24

The new clusters [H(4)Ru(4)(CO)(10)(μ-1,2-P-P)], [H(4)Ru(4)(CO)(10) (1,1-P-P)] and [H(4)Ru(4)(CO)(11)(P-P)] (P-P=chiral diphosphine of the ferrocene-based Josiphos or Walphos ligand families) have been synthesised and characterised. The crystal and molecular structures of eleven clusters reveal that the coordination modes of the diphosphine in the [H(4)Ru(4)(CO)(10)(μ-1,2-P-P)] clusters are different for the Josiphos and the Walphos ligands. The Josiphos ligands bridge a metal-metal bond of the ruthenium tetrahedron in the "conventional" manner, that is, with both phosphine moieties coordinated in equatorial positions relative to a triangular face of the tetrahedron, whereas the phosphine moieties of the Walphos ligands coordinate in one axial and one equatorial position. The differences in the ligand size and the coordination mode between the two types of ligands appear to be reflected in a relative propensity for isomerisation; in solution, the [H(4)Ru(4)(CO)(10)(1,1-Walphos)] clusters isomerise to the corresponding [H(4)Ru(4)(CO)(10)(μ-1,2-Walphos)] clusters, whereas the Josiphos-containing clusters show no tendency to isomerisation in solution. The clusters have been tested as catalysts for asymmetric hydrogenation of four prochiral α-unsaturated carboxylic acids and the prochiral methyl ester (E)-methyl 2-methylbut-2-enoate. High conversion rates (>94%) and selectivities of product formation were observed for almost all catalysts/catalyst precursors. The observed enantioselectivities were low or nonexistent for the Josiphos-containing clusters and catalyst (cluster) recovery was low, suggesting that cluster fragmentation takes place. On the other hand, excellent conversion rates (99-100%), product selectivities (99-100% in most cases) and good enantioselectivities, reaching 90% enantiomeric excess (ee) in certain cases, were observed for the Walphos-containing clusters, and the clusters could be recovered in good yield after completed catalysis. Results from high-pressure NMR and IR studies, catalyst poisoning tests and comparison of catalytic properties of two [H(4)Ru(4)(CO)(10)(μ-1,2-P-P)] clusters (P-P=Walphos ligands) with the analogous mononuclear catalysts [Ru(P-P)(carboxylato)(2)] suggest that these clusters may be the active catalytic species, or direct precursors of an active catalytic cluster species. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Phase transformation of Ca{sub 4}[Al{sub 6}O{sub 12}]SO{sub 4} and its disordered crystal structure at 1073 K

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kurokawa, Daisuke; R and D Center, Taiheiyo Cement Corporation, Chiba 285-8655; Takeda, Seiya

The phase transformation of Ca{sub 4}[Al{sub 6}O{sub 12}]SO{sub 4} and the crystal structure of its high-temperature phase were investigated by differential thermal analysis, temperature-dependent Raman spectroscopy and high-temperature X-ray powder diffraction (CuKα{sub 1}). We determined the starting temperature of the orthorhombic-to-cubic transformation during heating (=711 K) and that of the reverse transformation during cooling (=742 K). The thermal hysteresis was negative (=−31 K), suggesting the thermoelasticity of the transformation. The space group of the high temperature phase is I4{sup ¯}3m with the unit-cell dimensions of a=0.92426(2) nm and V=0.78955(2) nm{sup 3} (Z=2) at 1073 K. The initial structural model wasmore » derived by the direct methods and further refined by the Rietveld method. The final structural model showed the orientational disordering of SO{sub 4} tetrahedra. The maximum-entropy method-based pattern fitting method was used to confirm the validity of the split-atom model, in which conventional structure bias caused by assuming intensity partitioning was minimized. At around the transformation temperature during heating, the vibrational spectra, corresponding to the Raman-active SO{sub 4} internal stretching mode, showed the continuous and gradual change in the slope of full width at half maximum versus temperature curve. This strongly suggests that the orthorhombic-to-cubic phase transformation would be principally accompanied by the statistical disordering in orientation of the SO{sub 4} tetrahedra, without distinct dynamical reorientation. - Graphical abstract: (Left) Three-dimensional electron-density distributions of the SO{sub 4} tetrahedron with the split-atom model, and (right) a bird's eye view of electron densities on the plane parallel to (111). - Highlights: • Crystal structure of Ca{sub 4}[Al{sub 6}O{sub 12}]SO{sub 4} at 1073 K is determined by powder XRD. • The atom arrangements are represented by the split-atom model. • The MPF method is used to confirm the validity of the model. • The phase transition is accompanied by orientational disordering of SO{sub 4} tetrahedra.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rickey, Daniel; Sasaki, David; Dubey, Arbind

Purpose: Three-dimensional printing has been implemented at our institution to create customized treatment accessories including shielding and bolus. In order to effectively use 3D printing, the topography of the patient must first be acquired. To this end, we have evaluated a low-cost structured-light 3D scanner in order to assess the clinical viability of this technology. Methods: For ease of use, the scanner (3D Systems, Sense 3D Scanner) was mounted in a simple gantry that guided its motion and maintained an optimum distance between the scanner and the object. To characterise the spatial accuracy of the scanner, we used a geometricmore » phantom and an anthropomorphic head phantom. The geometric phantom was machined from plastic and had overall dimensions of 24 cm by 15 cm and included a hemispherical and a tetrahedron protrusion roughly the dimensions of an average forehead and nose respectively. Meshes acquired by the optical scanner were compared to meshes generated from high-resolution CT images. Results: Scans were acquired in under one minute. Most of the optical scans contained noticeable artefacts although in most instances these were considered minor. Using an algorithm that calculated distances between the two meshes, we found most of the optical scanner measurements agreed with those from CT to within about 1 mm for the geometric phantom and to within about 2 mm for the head phantom. Conclusion: In summary, we deemed this scanner to be clinically acceptable and it has been used to design treatment accessories for several skin cancer patients.« less

Ultrafast Relaxation Dynamics of Au 38 (SC 2 H 4 Ph) 24 Nanoclusters and Effects of Structural Isomerism

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhou, Meng; Tian, Shubo; Zeng, Chenjie

Structural isomerism in nanoparticles has recently emerged as a new topic and stimulated research interest because the atomic structures of ultrasmall nanoparticles may have great impact on their fundamental properties and applications. We report the correlation between ultrafast relaxation dynamics and atomic structures of two isomers of thiolate-protected Au 38(SC 2H 4Ph) 24. The bi-icosahedral Au 38 (denoted as Au 38Q) with a Au 23 inner core in its atomic structure shows rapid decay (1.5 ps) followed by nanosecond relaxation to the ground state, whereas its structural isomer (Au 38T) exhibits similar relaxation processes, but the rapid decay is acceleratedmore » by ~50% (1.0 ps). The picosecond relaxations in both cases can be assigned to core–shell charge transfer or electronic rearrangement within the metal core. The acceleration of the fast decay in Au38T is ascribed to its unique core structure, which is made up of a mono-icosahedral Au 13 capped by a Au 12 tri-tetrahedron by sharing two atoms. Interestingly, coherent phonon emissions (25 cm –1 for Au 38Q, 27 and 60 cm –1 for Au 38T) are observed in both isomers with pumping in the NIR region. These results illustrate for the first time the importance of atomic structures in the photophysics of same sized gold nanoclusters.« less

Ultrafast Relaxation Dynamics of Au 38 (SC 2 H 4 Ph) 24 Nanoclusters and Effects of Structural Isomerism

DOE PAGES

Zhou, Meng; Tian, Shubo; Zeng, Chenjie; ...

2016-12-22

Structural isomerism in nanoparticles has recently emerged as a new topic and stimulated research interest because the atomic structures of ultrasmall nanoparticles may have great impact on their fundamental properties and applications. We report the correlation between ultrafast relaxation dynamics and atomic structures of two isomers of thiolate-protected Au 38(SC 2H 4Ph) 24. The bi-icosahedral Au 38 (denoted as Au 38Q) with a Au 23 inner core in its atomic structure shows rapid decay (1.5 ps) followed by nanosecond relaxation to the ground state, whereas its structural isomer (Au 38T) exhibits similar relaxation processes, but the rapid decay is acceleratedmore » by ~50% (1.0 ps). The picosecond relaxations in both cases can be assigned to core–shell charge transfer or electronic rearrangement within the metal core. The acceleration of the fast decay in Au38T is ascribed to its unique core structure, which is made up of a mono-icosahedral Au 13 capped by a Au 12 tri-tetrahedron by sharing two atoms. Interestingly, coherent phonon emissions (25 cm –1 for Au 38Q, 27 and 60 cm –1 for Au 38T) are observed in both isomers with pumping in the NIR region. These results illustrate for the first time the importance of atomic structures in the photophysics of same sized gold nanoclusters.« less

[Spectroscopic Research on Slag Nanocrystal Glass Ceramics Containing Rare Earth Elements].

PubMed

Ouyang, Shun-li; Li, Bao-wei; Zhang, Xue-feng; Jia, Xiao-lin; Zhao, Ming; Deng, Lei-bo

2015-08-01

The research group prepared the high-performance slag nanocrystal glass ceramics by utilizing the valuable elements of the wastes in the Chinese Bayan Obo which are characterized by their symbiotic or associated existence. In this paper, inductively coupled plasma emission spectroscopy (ICP), X-ray diffraction (XRD), Raman spectroscopy (Raman) and scanning electron microscopy (SEM) are all used in the depth analysis for the composition and structure of the samples. The experiment results of ICP, XRD and SEM showed that the principal crystalline phase of the slag nanocrystal glass ceramics containing rare earth elements is diopside, its grain size ranges from 45 to 100 nm, the elements showed in the SEM scan are basically in consistent with the component analysis of ICP. Raman analysis indicated that its amorphous phase is a three-dimensional network structure composed by the structural unit of silicon-oxy tetrahedron with different non-bridging oxygen bonds. According to the further analysis, we found that the rare earth microelement has significant effect on the network structure. Compared the nanocrystal slag glass ceramic with the glass ceramics of similar ingredients, we found that generally, the Raman band wavenumber for the former is lower than the later. The composition difference between the glass ceramics and the slag nanocrystal with the similar ingredients mainly lies on the rare earth elements and other trace elements. Therefore, we think that the rare earth elements and other trace elements remains in the slag nanocrystal glass ceramics have a significant effect on the network structure of amorphous phase. The research method of this study provides an approach for the relationship among the composition, structure and performance of the glass ceramics.

Role of sodium ions in the vitrification process: glass matrix modification, slag structure depolymerization, and influence of metal immobilization.

PubMed

Kuo, Yi-Ming

2014-07-01

This study investigates the role of Na ions, a common flux, in the vitrification process. Artificial glass systems composed of Al2O3, CaO, and SiO2 with various Na concentrations were melted at 1450 degrees C. The specimens were cooled by air cooling and water quenching and the metal mobility was evaluated using a sequential extraction procedure. The X-ray diffraction analysis and scanning electron microscopy observations showed that Na ions governed the air-cooled slag's structure. Na ions initially depolymerized CaSiO3-linked chains into CaSiO3 chains, and further cut them into shorter and nonuniform ones, making the slag structure amorphous. With even more Na ions, CaSiO3 chains were divided into single SiO4 tetrahedrons and formed Na-related crystals (Na2Ca3Si2O8 and NaAlSiO4). The phase distributions of Al, Cr, Cu Mn, and Ni showed that Na has a positive effect on the immobilization of heavy metals at suitable concentrations, but a negative effect when in excess amounts. Implications: Vitrification has been widely used to treat hazardous materials. The Na-bearing additives were often used as a flux to improve the melting process. This study described the role of Na played in the vitrification process. The Na ions acted as glass modifier and depolymerize the chain structure of slag. With adequate addition amount of Na ions, the immobilization of heavy metals was improved. The results provided much information about the crystalline phase variation, metal mobility, and surface characteristics while Na serves as a flux.

Crystal-field, exchange interactions and magnetism in pyrochlore ferromagnet R2V2O7 (R3+=Y, Lu)

NASA Astrophysics Data System (ADS)

Ali Biswas, A.; Jana, Y. M.

2013-03-01

The temperature dependence of the observed bulk magnetic susceptibility, magnetization, paramagnetic Curie temperature θCW, magnetic specific heat of ferromagnetic semi-conducting pyrochlore-based vanadate compounds Y2V2O7 and Lu2V2O7, which are the simplest of R2M2O7 pyrochlore series of oxides, are simulated and analyzed, simultaneously and consistently, within the frame work of the appropriate crystal-field (CF) theory and a mean-field approximation by introducing effective anisotropic molecular-field tensors and also taking account of appreciable spin-orbit coupling. The electronic and magnetic properties are correlated to the structural parameters. Ten-fold degenerate 2D term of 3d1 V4+-ions is split into five Kramers doublets with overall CF splitting Δ1≈2 eV and the total splitting of the 2T2g state Δ0≈0.4 eV under combined actions of octahedral CF, trigonal (D3d) distortion at V-site and spin-orbit coupling. The ground doublet is a well-isolated effectively spin s=1/2 state, characterized by the anisotropic g-tensors and directional magnetic moments. The degeneracy of the ground state is lifted by the spin-spin correlations among V4-tetrahedra at T∼170 K, which causes the formation of ferromagnetic clusters in these pyrochlores. The temperature dependence of the calculated directional site-susceptibilities shows that the V4+ ions have a substantial easy-axis single-ion anisotropy along local <111> axis of a given V4-tetrahedron in the magnetic phase where ferromagnetic clusters coexist with paramagnetic phase.

Reynolds-averaged Navier-Stokes computation on tip clearance flow in a compressor cascade using an unstructured grid

NASA Astrophysics Data System (ADS)

Shin, Sangmook

2001-07-01

A three-dimensional unstructured incompressible RANS code has been developed using artificial compressibility and Spalart-Allmaras eddy viscosity model. A node-based finite volume method is used in which all flow variables are defined at the vertices of tetrahedrons in an unstructured grid. The inviscid fluxes are computed by using the Roe's flux difference splitting method, and higher order accuracy is attained by data reconstruction based on Taylor series expansion. Gauss theorem is used to formulate necessary gradients. For time integration, an implicit scheme based on linearized Euler backward method is used. A tetrahedral unstructured grid generation code has been also developed and applied to the tip clearance flow in a highly staggered cascade. Surface grids are first generated in the flow passage and blade tip by using several triangulation methods including Delaunay triangulation, advancing front method and advancing layer method. Then the whole computational domain including tip gap region is filled with prisms using the surface grids. The code has been validated by comparisons with available computational and experimental results for several test cases: inviscid flow around NACA section, laminar and turbulent flow over a flat plate, turbulent flow through double-circular arc cascade and laminar flow through a square duct with 90° bend. Finally the code is applied to a linear cascade that has GE rotor B section with tip clearance and a high stagger angle of 56.9°. The overall structure of the tip clearance flow is well predicted. Loss of loading due to tip leakage flow and reloading due to tip leakage vortex are presented. On the end wall, separation line of the tip leakage vortex and reattachment line of passage vortex are identified. Prediction of such an interaction presents a challenge to RANS computations. The effects of blade span on the flow structure have been also investigated. Two cascades with blades of aspect ratios of 0.5 and 1.0 are considered. By comparing pressure distributions on the blade, it is shown that the aspect ratio has strong effects on loading distribution on the blade although the tip gap height is very small (0.016 chord). Grid convergence study has been carried out with three different grids for pressure distributions and limiting streamlines on the end wall. (Abstract shortened by UMI.)

Interhemispheric currents in the ring current region as seen by the Cluster spacecraft

NASA Astrophysics Data System (ADS)

Tenfjord, P.; Ostgaard, N.; Haaland, S.; Laundal, K.; Reistad, J. P.

2013-12-01

The existence of interhemispheric currents has been predicted by several authors, but their extent in the ring current has to our knowledge never been studied systematically by using in-situ measurements. These currents have been suggested to be associated with observed asymmetries of the aurora. We perform a statistical study of current density and direction during ring current crossings using the Cluster spacecraft. We analyse the extent of the interhemispheric field aligned currents for a wide range of solar wind conditions. Direct estimations of equatorial current direction and density are achieved through the curlometer technique. The curlometer technique is based on Ampere's law and requires magnetic field measurements from all four spacecrafts. The use of this method requires careful study of factors that limit the accuracy, such as tetrahedron shape and configuration. This significantly limits our dataset, but is a necessity for accurate current calculations. Our goal is to statistically investigate the occurrence of interhemispheric currents, and determine if there are parameters or magnetospheric states on which the current magnitude and directions depend upon.

Magnetic and Structural Properties of A-Site Ordered Chromium Spinel Sulfides: Alternating Antiferromagnetic and Ferromagnetic Interactions in the Breathing Pyrochlore Lattice

NASA Astrophysics Data System (ADS)

Okamoto, Yoshihiko; Mori, Masaki; Katayama, Naoyuki; Miyake, Atsushi; Tokunaga, Masashi; Matsuo, Akira; Kindo, Koichi; Takenaka, Koshi

2018-03-01

We report a comprehensive study on the magnetic and structural properties of the spinel sulfides LiInCr4S8, LiGaCr4S8, and CuInCr4S8, where Li+/Cu+ and Ga3+/In3+ ions form a zinc-blende-type order. On the basis of synchrotron X-ray diffraction and magnetization data obtained using polycrystalline samples, these three sulfides are suggested to be breathing pyrochlore magnets with alternating antiferromagnetic and ferromagnetic interactions on the small and large tetrahedra, respectively. The measured magnetization processes of the three sulfides up to 72 T are significantly different. The magnetization curves of LiInCr4S8 and CuInCr4S8 have large hysteresis loops with different shapes, while there is no hysteresis in that of LiGaCr4S8. Geometrical frustration of the small tetrahedron is likely to give rise to a wide variety of ground states, indicating the rich physics in these antiferromagnetic-ferromagnetic breathing pyrochlore magnets.

Tribological properties and surface chemistry of silicon carbide at temperatures to 1500 C

NASA Technical Reports Server (NTRS)

Miyoshi, K.; Buckley, D. H.

1981-01-01

Silicon carbide surfaces were heated to 1500 C in a vacuum and analyzed at room temperature with X-ray photoelectron spectroscopy (XPS) and Auger electron spectroscopy (AES). The basic unit of the surfaces was considered as a plane of a tetrahedron of either SiC4 and CSi4 composition. AES spectra were obtained from 250-1500 C, with an analysis depth of 1 nm revealed the presence of little Si and mostly graphite. XPS analysis depth was 2 nm or less, and Si was found in the second 1 nm. Sliding friction tests with single-crystal silicon carbide in contact with iron in a vacuum were characterized by a stock-slip value. The coefficient of friction increased with increasing temperature up to 400 C, then decreased with increasing temperature from 400-600 C. Reheating surfaces to 800 C after preheating them to that temperature produced no changes in AES readings. It is concluded that the maximum density of silicon and silicon-carbide is at 800 C, and the higher the sliding temperature, the more metal that is transferred.

A New Paradigm for Robotic Rovers

NASA Astrophysics Data System (ADS)

Clark, P. E.; Curtis, S. A.; Rilee, M. L.

We are in the process of developing rovers with extreme mobility needed to explore remote, rugged terrain. We call these systems Tetrahedral Explorer Technologies (TETs). Architecture is based on conformable tetrahedra, the simplest space-filling form, as building blocks, single or networked, where apices act as nodes from which struts reversibly deploy. The tetrahedral framework acts as a simple skeletal muscular structure. We have already prototyped a simple robotic walker from a single reconfigurable tetrahedron capable of tumbling and a more evolved 12Tetrahedral Walker, the Autonomous Landed Investigator (ALI), which has interior nodes for payload, more continuous motion, and is commandable through a user friendly interface. ALI is an EMS level mission concept which would allow autonomous in situ exploration of the lunar poles within the next decade. ALI would consist of one or more 12tetrahedral walkers capable of rapid locomotion with the many degrees of freedom and equipped for navigation in the unilluminated, inaccessible and thus largely unexplored rugged terrains where lunar resources are likely to be found: the Polar Regions. ALI walkers would act as roving reconnaissance teams for unexplored regions, analyzing samples along the way.

Stress and deformation analysis of tapered cantilever castellated beam using numerical method

NASA Astrophysics Data System (ADS)

Ilham Maulana, Taufiq; Soebandono, Bagus; Satria Jagad, Beta; Prayuda, Hakas

2018-05-01

The castellated beam is often used in buildings because of its lighter weight compared with a normal steel beam. There are many types of an opening in the castellated beam, one of which is hexagonal openings. This paper will discuss the analysis of stress and deformation on castellated beam with a variation of openings diameter, space between holes, and angle of hexagonal openings. Furthermore, stress distribution on specimen will be seen under static loading. This study used IWF section 150x75x5x7 with 4 variations of the span with one fixed support, and yield strength is 400 MPa. Linear finite element analysis is used with 10-node tetrahedron solid element, by observing von Misses stress. The software used in this study are freeware, which is LISAFEA 8.0 for analyzing and FreeCAD for drawing. The result shows that value of stress and deformation for each sample is quite volatile, but it can be concluded that stress distribution around the opening is larger than in web and flange.

Minimizing finite-volume discretization errors on polyhedral meshes

NASA Astrophysics Data System (ADS)

Mouly, Quentin; Evrard, Fabien; van Wachem, Berend; Denner, Fabian

2017-11-01

Tetrahedral meshes are widely used in CFD to simulate flows in and around complex geometries, as automatic generation tools now allow tetrahedral meshes to represent arbitrary domains in a relatively accessible manner. Polyhedral meshes, however, are an increasingly popular alternative. While tetrahedron have at most four neighbours, the higher number of neighbours per polyhedral cell leads to a more accurate evaluation of gradients, essential for the numerical resolution of PDEs. The use of polyhedral meshes, nonetheless, introduces discretization errors for finite-volume methods: skewness and non-orthogonality, which occur with all sorts of unstructured meshes, as well as errors due to non-planar faces, specific to polygonal faces with more than three vertices. Indeed, polyhedral mesh generation algorithms cannot, in general, guarantee to produce meshes free of non-planar faces. The presented work focuses on the quantification and optimization of discretization errors on polyhedral meshes in the context of finite-volume methods. A quasi-Newton method is employed to optimize the relevant mesh quality measures. Various meshes are optimized and CFD results of cases with known solutions are presented to assess the improvements the optimization approach can provide.

Visualising higher order Brillouin zones with applications

NASA Astrophysics Data System (ADS)

Andrew, R. C.; Salagaram, T.; Chetty, N.

2017-05-01

A key concept in material science is the relationship between the Bravais lattice, the reciprocal lattice and the resulting Brillouin zones (BZ). These zones are often complicated shapes that are hard to construct and visualise without the use of sophisticated software, even by professional scientists. We have used a simple sorting algorithm to construct BZ of any order for a chosen Bravais lattice that is easy to implement in any scientific programming language. The resulting zones can then be visualised using freely available plotting software. This method has pedagogical value for upper-level undergraduate students since, along with other computational methods, it can be used to illustrate how constant-energy surfaces combine with these zones to create van Hove singularities in the density of states. In this paper we apply our algorithm along with the empirical pseudopotential method and the 2D equivalent of the tetrahedron method to show how they can be used in a simple software project to investigate this interaction for a 2D crystal. This project not only enhances students’ fundamental understanding of the principles involved but also improves transferable coding skills.

Crystal structure of RuvC resolvase in complex with Holliday junction substrate

PubMed Central

Górecka, Karolina M.; Komorowska, Weronika; Nowotny, Marcin

2013-01-01

The key intermediate in genetic recombination is the Holliday junction (HJ), a four-way DNA structure. At the end of recombination, HJs are cleaved by specific nucleases called resolvases. In Gram-negative bacteria, this cleavage is performed by RuvC, a dimeric endonuclease that belongs to the retroviral integrase superfamily. Here, we report the first crystal structure of RuvC in complex with a synthetic HJ solved at 3.75 Å resolution. The junction in the complex is in an unfolded 2-fold symmetrical conformation, in which the four arms point toward the vertices of a tetrahedron. The two scissile phosphates are located one nucleotide from the strand exchange point, and RuvC approaches them from the minor groove side. The key protein–DNA contacts observed in the structure were verified using a thiol-based site-specific cross-linking approach. Compared with known complex structures of the phage resolvases endonuclease I and endonuclease VII, the RuvC structure exhibits striking differences in the mode of substrate binding and location of the cleavage site. PMID:23980027

Infrared and Raman spectroscopic characterization of the borate mineral colemanite - CaB3O4(OH)3·H2O - implications for the molecular structure

NASA Astrophysics Data System (ADS)

Frost, Ray L.; Xi, Yunfei; Scholz, Ricardo; Belotti, Fernanda Maria; Cândido Filho, Mauro

2013-04-01

Colemanite CaB3O4(OH)3·H2O is a secondary borate mineral formed from borax and ulexite in evaporate deposits of alkaline lacustrine sediments. The basic structure of colemanite contains endless chains of interlocking BO2(OH) triangles and BO3(OH) tetrahedrons with the calcium, water and extra hydroxide units interspersed between these chains. The Raman spectra of colemanite is characterized by an intense band at 3605 cm-1 assigned to the stretching vibration of OH units and a series of bands at 3182, 3300, 3389 and 3534 cm-1 assigned to water stretching vibrations. Infrared bands are observed in similar positions. The BO stretching vibrations of the trigonal and tetrahedral boron are characterized by Raman bands at 876, 1065 and 1084 cm-1. The OBO bending mode is defined by the Raman band at 611 cm-1. It is important to characterize the very wide range of borate minerals including colemanite because of the very wide range of applications of boron containing minerals.

Percolation Thresholds in Angular Grain media: Drude Directed Infiltration

NASA Astrophysics Data System (ADS)

Priour, Donald

Pores in many realistic systems are not well delineated channels, but are void spaces among grains impermeable to charge or fluid flow which comprise the medium. Sparse grain concentrations lead to permeable systems, while concentrations in excess of a critical density block bulk fluid flow. We calculate percolation thresholds in porous materials made up of randomly placed (and oriented) disks, tetrahedrons, and cubes. To determine if randomly generated finite system samples are permeable, we deploy virtual tracer particles which are scattered (e.g. specularly) by collisions with impenetrable angular grains. We hasten the rate of exploration (which would otherwise scale as ncoll1 / 2 where ncoll is the number of collisions with grains if the tracers followed linear trajectories) by considering the tracer particles to be charged in conjunction with a randomly directed uniform electric field. As in the Drude treatment, where a succession of many scattering events leads to a constant drift velocity, tracer displacements on average grow linearly in ncoll. By averaging over many disorder realizations for a variety of systems sizes, we calculate the percolation threshold and critical exponent which characterize the phase transition.

Thermodynamic integration based on classical atomistic simulations to determine the Gibbs energy of condensed phases: Calculation of the aluminum-zirconium system

NASA Astrophysics Data System (ADS)

Harvey, J.-P.; Gheribi, A. E.; Chartrand, P.

2012-12-01

In this work, an in silico procedure to generate a fully coherent set of thermodynamic properties obtained from classical molecular dynamics (MD) and Monte Carlo (MC) simulations is proposed. The procedure is applied to the Al-Zr system because of its importance in the development of high strength Al-Li alloys and of bulk metallic glasses. Cohesive energies of the studied condensed phases of the Al-Zr system (the liquid phase, the fcc solid solution, and various orthorhombic stoichiometric compounds) are calculated using the modified embedded atom model (MEAM) in the second-nearest-neighbor formalism (2NN). The Al-Zr MEAM-2NN potential is parameterized in this work using ab initio and experimental data found in the literature for the AlZr3-L12 structure, while its predictive ability is confirmed for several other solid structures and for the liquid phase. The thermodynamic integration (TI) method is implemented in a general MC algorithm in order to evaluate the absolute Gibbs energy of the liquid and the fcc solutions. The entropy of mixing calculated from the TI method, combined to the enthalpy of mixing and the heat capacity data generated from MD/MC simulations performed in the isobaric-isothermal/canonical (NPT/NVT) ensembles are used to parameterize the Gibbs energy function of all the condensed phases in the Al-rich side of the Al-Zr system in a CALculation of PHAse Diagrams (CALPHAD) approach. The modified quasichemical model in the pair approximation (MQMPA) and the cluster variation method (CVM) in the tetrahedron approximation are used to define the Gibbs energy of the liquid and the fcc solid solution respectively for their entire range of composition. Thermodynamic and structural data generated from our MD/MC simulations are used as input data to parameterize these thermodynamic models. A detailed analysis of the validity and transferability of the Al-Zr MEAM-2NN potential is presented throughout our work by comparing the predicted properties obtained from this formalism with available ab initio and experimental data for both liquid and solid phases.

High temperature superconductivity in distinct phases of amorphous B-doped Q-carbon

NASA Astrophysics Data System (ADS)

Narayan, Jagdish; Bhaumik, Anagh; Sachan, Ritesh

2018-04-01

Distinct phases of B-doped Q-carbon are formed when B-doped and undoped diamond tetrahedra are packed randomly after nanosecond laser melting and quenching of carbon. By changing the ratio of doped to undoped tetrahedra, distinct phases of B-doped Q-carbon with concentration varying from 5.0% to 50.0% can be created. We have synthesized three distinct phases of amorphous B-doped Q-carbon, which exhibit high-temperature superconductivity following the Bardeen-Cooper-Schrieffer mechanism. The first phase (QB1) has a B-concentration ˜17 at. % (Tc = 37 K), the second phase (QB2) has a B-concentration ˜27 at. % (Tc = 55 K), and the third phase (QB3) has a B-concentration ˜45 at. % (Tc expected over 100 K). From geometrical modeling, we derive that QB1 consists of randomly packed tetrahedra, where one out of every three tetrahedra contains a B atom in the center which is sp3 bonded to four carbon atoms with a concentration of 16.6 at. %. QB2 consists of randomly packed tetrahedra, where one out of every two tetrahedra contains a B atom in the center which is sp3 bonded to four carbon atoms with a concentration of 25 at. %. QB3 consists of randomly packed tetrahedra, where every tetrahedron contains a B atom in the center which is sp3 bonded to four carbon atoms with a concentration of 50 at. %. We present detailed high-resolution TEM results on structural characterization, and EELS and Raman spectroscopy results on the bonding characteristics of B and C atoms. From these studies, we conclude that the high electronic density of states near the Fermi energy level coupled with moderate electron-phonon coupling result in high-temperature superconductivity in B-doped Q-carbon.

Spectroscopic and Chemometric Analysis of Binary and Ternary Edible Oil Mixtures: Qualitative and Quantitative Study.

PubMed

Jović, Ozren; Smolić, Tomislav; Primožič, Ines; Hrenar, Tomica

2016-04-19

The aim of this study was to investigate the feasibility of FTIR-ATR spectroscopy coupled with the multivariate numerical methodology for qualitative and quantitative analysis of binary and ternary edible oil mixtures. Four pure oils (extra virgin olive oil, high oleic sunflower oil, rapeseed oil, and sunflower oil), as well as their 54 binary and 108 ternary mixtures, were analyzed using FTIR-ATR spectroscopy in combination with principal component and discriminant analysis, partial least-squares, and principal component regression. It was found that the composition of all 166 samples can be excellently represented using only the first three principal components describing 98.29% of total variance in the selected spectral range (3035-2989, 1170-1140, 1120-1100, 1093-1047, and 930-890 cm(-1)). Factor scores in 3D space spanned by these three principal components form a tetrahedral-like arrangement: pure oils being at the vertices, binary mixtures at the edges, and ternary mixtures on the faces of a tetrahedron. To confirm the validity of results, we applied several cross-validation methods. Quantitative analysis was performed by minimization of root-mean-square error of cross-validation values regarding the spectral range, derivative order, and choice of method (partial least-squares or principal component regression), which resulted in excellent predictions for test sets (R(2) > 0.99 in all cases). Additionally, experimentally more demanding gas chromatography analysis of fatty acid content was carried out for all specimens, confirming the results obtained by FTIR-ATR coupled with principal component analysis. However, FTIR-ATR provided a considerably better model for prediction of mixture composition than gas chromatography, especially for high oleic sunflower oil.

An open source software tool to assign the material properties of bone for ABAQUS finite element simulations.

PubMed

Pegg, Elise C; Gill, Harinderjit S

2016-09-06

A new software tool to assign the material properties of bone to an ABAQUS finite element mesh was created and compared with Bonemat, a similar tool originally designed to work with Ansys finite element models. Our software tool (py_bonemat_abaqus) was written in Python, which is the chosen scripting language for ABAQUS. The purpose of this study was to compare the software packages in terms of the material assignment calculation and processing speed. Three element types were compared (linear hexahedral (C3D8), linear tetrahedral (C3D4) and quadratic tetrahedral elements (C3D10)), both individually and as part of a mesh. Comparisons were made using a CT scan of a hemi-pelvis as a test case. A small difference, of -0.05kPa on average, was found between Bonemat version 3.1 (the current version) and our Python package. Errors were found in the previous release of Bonemat (version 3.0 downloaded from www.biomedtown.org) during calculation of the quadratic tetrahedron Jacobian, and conversion of the apparent density to modulus when integrating over the Young׳s modulus field. These issues caused up to 2GPa error in the modulus assignment. For these reasons, we recommend users upgrade to the most recent release of Bonemat. Processing speeds were assessed for the three different element types. Our Python package took significantly longer (110s on average) to perform the calculations compared with the Bonemat software (10s). Nevertheless, the workflow advantages of the package and added functionality makes 'py_bonemat_abaqus' a useful tool for ABAQUS users. Copyright © 2016 Elsevier Ltd. All rights reserved.

New Developments in the Method of Space-Time Conservation Element and Solution Element-Applications to Two-Dimensional Time-Marching Problems

NASA Technical Reports Server (NTRS)

Chang, Sin-Chung; Wang, Xiao-Yen; Chow, Chuen-Yen

1994-01-01

A new numerical discretization method for solving conservation laws is being developed. This new approach differs substantially in both concept and methodology from the well-established methods, i.e., finite difference, finite volume, finite element, and spectral methods. It is motivated by several important physical/numerical considerations and designed to avoid several key limitations of the above traditional methods. As a result of the above considerations, a set of key principles for the design of numerical schemes was put forth in a previous report. These principles were used to construct several numerical schemes that model a 1-D time-dependent convection-diffusion equation. These schemes were then extended to solve the time-dependent Euler and Navier-Stokes equations of a perfect gas. It was shown that the above schemes compared favorably with the traditional schemes in simplicity, generality, and accuracy. In this report, the 2-D versions of the above schemes, except the Navier-Stokes solver, are constructed using the same set of design principles. Their constructions are simplified greatly by the use of a nontraditional space-time mesh. Its use results in the simplest stencil possible, i.e., a tetrahedron in a 3-D space-time with a vertex at the upper time level and other three at the lower time level. Because of the similarity in their design, each of the present 2-D solvers virtually shares with its 1-D counterpart the same fundamental characteristics. Moreover, it is shown that the present Euler solver is capable of generating highly accurate solutions for a famous 2-D shock reflection problem. Specifically, both the incident and the reflected shocks can be resolved by a single data point without the presence of numerical oscillations near the discontinuity.

Silicate liquid immiscibility in magmas and in the system K2O-FeO-AI2O3-SiO2: an example of serendipity

USGS Publications Warehouse

Roedder, E.

1978-01-01

The concept of silicate liquid immiscibility was invoked early in the history of petrology to explain certain pairs of compositionally divergent rocks, but. as a result of papers by Greig (Am. J. Sci. 13, 1-44, 133-154) and Bowen (The Evolution of the Igneous Rocks), it fell into disfavor for many years. The discovery of immiscibility in geologically reasonable temperature ranges and compositions in experimental work on the system K2O-FeO-Al2O3-SiO2, and of evidence for immiscibility in a variety of lunar and terrestrial rocks, has reinstated the process. Phase equilibria in the high-silica corner of the tetrahedron representing the system K2O- FeO-Al2O3-SiO2 are presented, in the form of constant FeO sections through the tetrahedron, at 10% increments. Those sections, showing the tentative relationships of the primary phase volumes, are based on 5631 quenching runs on 519 compositions, made in metallic iron containers in pure nitrogen. Thirteen crystalline compounds are involved, of which at least six show two or more crystal modifica-tions. Two separate phase volumes, in each of which two immiscible liquids, one iron-rich and the other iron-poor, are present at the liquidus. One of these volumes is entirely within the quaternary system, astride the 1:1 K2O:Al2O3 plane. No quaternary compounds as such have been found, but evidence does point toward at least partial quaternary solid solution, with rapidly lowering liquidus temperatures, from K2O??Al2O3?? 2SiO2 ('potash nepheline', kalsilite. kaliophilite) to the isostructural compound K2O??FeO??3SiO2, and from K2O??Al2O3??4SiO2 (leucite) to the isostructural compound K2O??FeO??5SiO2, Both of these series apparently involve substitution, in tetrahedral coordination. of a ferrous iron and a silicon ion for two aluminum ions. Some of the 'impurities' found in analyses of the natural phases may reflect these substitutions. As a result of the geometry of the immiscibility volume located entirely within the quaternary system, compositions near it show a number of phase changes and large amounts of crystallization with small temperature changes, generally in the range 1100-1150 C. Similar low-temperature, high-alkali immiscibility was discovered in a few exploratory runs in the equivalent systems with Rb or Cs substituting for K. But not in those with Li or Na. A review of the compositions and general behavior of systems involving immiscibility, both stable and metastable, and of the evidence for natural immiscibility. indicates that it may be a much more common feature than generally thought. Several examples of natural immiscibility are detailed; most yield a felsic. alkali-aluminosilicate melt and a mafic melt. from a wide variety of generally basaltic parental magmas, both under- and over saturated. Unfortunately, the best line of evidence for immiscibility in terrestrial rocks, a sharply defined meniscus between two compositionally disparate glasses, is by its very nature self-destructing, since it is effectively eliminated by either crystallization or gravitative separation and coalescence into separate magmas. Verification of operation of the exosolutionor 'splitting' process on a large scale will probably require careful study of isotopic and trace element partitioning in both laboratory and field. ?? 1978.

Measurement of regional compliance using 4DCT images for assessment of radiation treatment1

PubMed Central

Zhong, Hualiang; Jin, Jian-yue; Ajlouni, Munther; Movsas, Benjamin; Chetty, Indrin J.

2011-01-01

Purpose: Radiation-induced damage, such as inflammation and fibrosis, can compromise ventilation capability of local functional units (alveoli) of the lung. Ventilation function as measured with ventilation images, however, is often complicated by the underlying mechanical variations. The purpose of this study is to present a 4DCT-based method to measure the regional ventilation capability, namely, regional compliance, for the evaluation of radiation-induced lung damage. Methods: Six 4DCT images were investigated in this study: One previously used in the generation of a POPI model and the other five acquired at Henry Ford Health System. A tetrahedral geometrical model was created and scaled to encompass each of the 4DCT image domains. Image registrations were performed on each of the 4DCT images using a multiresolution Demons algorithm. The images at the end of exhalation were selected as a reference. Images at other exhalation phases were registered to the reference phase. For the POPI-modeled patient, each of these registration instances was validated using 40 landmarks. The displacement vector fields (DVFs) were used first to calculate the volumetric variation of each tetrahedron, which represents the change in the air volume. The calculated results were interpolated to generate 3D ventilation images. With the computed DVF, a finite element method (FEM) framework was developed to compute the stress images of the lung tissue. The regional compliance was then defined as the ratio of the ventilation and stress values and was calculated for each phase. Based on iterative FEM simulations, the potential range of the mechanical parameters for the lung was determined by comparing the model-computed average stress to the clinical reference value of airway pressure. The effect of the parameter variations on the computed stress distributions was estimated using Pearson correlation coefficients. Results: For the POPI-modeled patient, five exhalation phases from the start to the end of exhalation were denoted by Pi, i=1,…,5, respectively. The average lung volume variation relative to the reference phase (P5) was reduced from 18% at P1 to 4.8% at P4. The average stress at phase Pi was 1.42, 1.34, 0.74, and 0.28 kPa, and the average regional compliance was 0.19, 0.20, 0.20, and 0.24 for i=1,…,4, respectively. For the other five patients, their average Rv value at the end-inhalation phase was 21.1%, 19.6%, 22.4%, 22.5%, and 18.8%, respectively, and the regional compliance averaged over all six patients is 0.2. For elasticity parameters chosen from the potential parameter range, the resultant stress distributions were found to be similar to each other with Pearson correlation coefficients greater than 0.81. Conclusions: A 4DCT-based mechanical model has been developed to calculate the ventilation and stress images of the lung. The resultant regional compliance represents the lung’s elasticity property and is potentially useful in correlating regions of lung damage with radiation dose following a course of radiation therapy. PMID:21520868

Measurement of regional compliance using 4DCT images for assessment of radiation treatment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhong Hualiang; Jin Jianyue; Ajlouni, Munther

2011-03-15

Purpose: Radiation-induced damage, such as inflammation and fibrosis, can compromise ventilation capability of local functional units (alveoli) of the lung. Ventilation function as measured with ventilation images, however, is often complicated by the underlying mechanical variations. The purpose of this study is to present a 4DCT-based method to measure the regional ventilation capability, namely, regional compliance, for the evaluation of radiation-induced lung damage. Methods: Six 4DCT images were investigated in this study: One previously used in the generation of a POPI model and the other five acquired at Henry Ford Health System. A tetrahedral geometrical model was created and scaledmore » to encompass each of the 4DCT image domains. Image registrations were performed on each of the 4DCT images using a multiresolution Demons algorithm. The images at the end of exhalation were selected as a reference. Images at other exhalation phases were registered to the reference phase. For the POPI-modeled patient, each of these registration instances was validated using 40 landmarks. The displacement vector fields (DVFs) were used first to calculate the volumetric variation of each tetrahedron, which represents the change in the air volume. The calculated results were interpolated to generate 3D ventilation images. With the computed DVF, a finite element method (FEM) framework was developed to compute the stress images of the lung tissue. The regional compliance was then defined as the ratio of the ventilation and stress values and was calculated for each phase. Based on iterative FEM simulations, the potential range of the mechanical parameters for the lung was determined by comparing the model-computed average stress to the clinical reference value of airway pressure. The effect of the parameter variations on the computed stress distributions was estimated using Pearson correlation coefficients. Results: For the POPI-modeled patient, five exhalation phases from the start to the end of exhalation were denoted by P{sub i}, i=1,...,5, respectively. The average lung volume variation relative to the reference phase (P{sub 5}) was reduced from 18% at P{sub 1} to 4.8% at P{sub 4}. The average stress at phase P{sub i} was 1.42, 1.34, 0.74, and 0.28 kPa, and the average regional compliance was 0.19, 0.20, 0.20, and 0.24 for i=1,...,4, respectively. For the other five patients, their average R{sub v} value at the end-inhalation phase was 21.1%, 19.6%, 22.4%, 22.5%, and 18.8%, respectively, and the regional compliance averaged over all six patients is 0.2. For elasticity parameters chosen from the potential parameter range, the resultant stress distributions were found to be similar to each other with Pearson correlation coefficients greater than 0.81. Conclusions: A 4DCT-based mechanical model has been developed to calculate the ventilation and stress images of the lung. The resultant regional compliance represents the lung's elasticity property and is potentially useful in correlating regions of lung damage with radiation dose following a course of radiation therapy.« less

Surface Modification and Damage of MeV-Energy Heavy Ion Irradiation on Gold Nanowires.

PubMed

Cheng, Yaxiong; Yao, Huijun; Duan, Jinglai; Xu, Lijun; Zhai, Pengfei; Lyu, Shuangbao; Chen, Yonghui; Maaz, Khan; Mo, Dan; Sun, Youmei; Liu, Jie

2017-05-15

Gold nanowires with diameters ranging from 20 to 90 nm were fabricated by the electrochemical deposition technique in etched ion track polycarbonate templates and were then irradiated by Xe and Kr ions with the energy in MeV range. The surface modification of nanowires was studied by scanning electron microscopy (SEM) and transmission electron microscopy (TEM) characterizations. Different craters with and without protrusion on the gold nanowires were analyzed, and the two corresponding formation mechanisms, i.e., plastic flow and micro-explosion, were investigated. In addition, the sputtered gold nanoparticles caused by ion irradiation were studied and it was confirmed that the surface damage produced in gold nanowires was increased as the diameter of the nanowires decreased. It was also found that heavy ion irradiation can also create stacking fault tetrahedrons (SFTs) in gold nanowires and three different SFTs were confirmed in irradiated nanowires. A statistical analysis of the size distribution of SFTs in gold nanowires proved that the average size distribution of SFT was positively related to the nuclear stopping power of incident ions, i.e., the higher nuclear stopping power of incident ions could generate SFT with a larger average size in gold nanowires.

Surface Modification and Damage of MeV-Energy Heavy Ion Irradiation on Gold Nanowires

PubMed Central

Cheng, Yaxiong; Yao, Huijun; Duan, Jinglai; Xu, Lijun; Zhai, Pengfei; Lyu, Shuangbao; Chen, Yonghui; Maaz, Khan; Mo, Dan; Sun, Youmei; Liu, Jie

2017-01-01

Gold nanowires with diameters ranging from 20 to 90 nm were fabricated by the electrochemical deposition technique in etched ion track polycarbonate templates and were then irradiated by Xe and Kr ions with the energy in MeV range. The surface modification of nanowires was studied by scanning electron microscopy (SEM) and transmission electron microscopy (TEM) characterizations. Different craters with and without protrusion on the gold nanowires were analyzed, and the two corresponding formation mechanisms, i.e., plastic flow and micro-explosion, were investigated. In addition, the sputtered gold nanoparticles caused by ion irradiation were studied and it was confirmed that the surface damage produced in gold nanowires was increased as the diameter of the nanowires decreased. It was also found that heavy ion irradiation can also create stacking fault tetrahedrons (SFTs) in gold nanowires and three different SFTs were confirmed in irradiated nanowires. A statistical analysis of the size distribution of SFTs in gold nanowires proved that the average size distribution of SFT was positively related to the nuclear stopping power of incident ions, i.e., the higher nuclear stopping power of incident ions could generate SFT with a larger average size in gold nanowires. PMID:28505116

Topological defects and shapes of triatic liquid crystal vesicles

NASA Astrophysics Data System (ADS)

Serafin, Francesco; Manyuhina, Oksana; Bowick, Mark

Is shape the manifestation of function, or does shape determine function? Since the time of Aristotle, the study of shape has proven to be a fruitful way to understand the behavior of physical systems, from atomic to biological systems scales. Two dimensional soft membranes are a perfect setting to understand the emergence of shape. An interesting possibility is to control and design new self-assemblable supramolecular shapes by coating the surface of soft closed vesicles with liquid crystals (LC) of various symmetries. The microscopic geometry of the liquid crystal molecules, in particular the structure of topological defects, when combined with the topology of the vesicle's surface, ultimately determines the vesicle's shape. Recent work has shown that the minimal energy shapes of smectic and nematic vesicles are faceted polyhedra. A very soft smectic vesicle develops sharp creases and forms a faceted tetrahedron. When the coating LC has the symmetries of the square, the vesicle forms a cube. In this work we extend these results to a 3-fold symmetric LC, proving that the vesicle's ground state is an octahedron. This gives a systematic way of predicting vesicle's shapes as we change the liquid crystal's symmetry. Soft Matter Program of Syracuse University.

Structural Analysis of Cubane-Type Iron Clusters

PubMed Central

Tan, Lay Ling; Holm, R. H.; Lee, Sonny C.

2013-01-01

The generalized cluster type [M4(μ3-Q)4Ln]x contains the cubane-type [M4Q4]z core unit that can approach, but typically deviates from, perfect Td symmetry. The geometric properties of this structure have been analyzed with reference to Td symmetry by a new protocol. Using coordinates of M and Q atoms, expressions have been derived for interatomic separations, bond angles, and volumes of tetrahedral core units (M4, Q4) and the total [M4Q4] core (as a tetracapped M4 tetrahedron). Values for structural parameters have been calculated from observed average values for a given cluster type. Comparison of calculated and observed values measures the extent of deviation of a given parameter from that required in an exact tetrahedral structure. The procedure has been applied to the structures of over 130 clusters containing [Fe4Q4] (Q = S2−, Se2−, Te2−, [NPR3]−, [NR]2−) units, of which synthetic and biological sulfide-bridged clusters constitute the largest subset. General structural features and trends in structural parameters are identified and summarized. An extensive database of structural properties (distances, angles, volumes) has been compiled in Supporting Information. PMID:24072952

A novel polyhedron-based metal-organic framework with high performance for gas uptake and light hydrocarbon separation.

PubMed

Sun, Qiushi; Yao, Shuo; Liu, Bing; Liu, Xinyao; Li, Guanghua; Liu, Xiaoyang; Liu, Yunling

2018-04-03

A novel polyhedron-based metal-organic framework [(CH3)2NH2]2[Zn3(TADIPA)2(DMF)2]·4DMF (JLU-Liu40), which possesses three types of cages with different shapes and sizes, has been successfully synthesized. The framework of JLU-Liu40 is constructed by two inorganic secondary building units (SBUs) of 4-connected square binuclear Zn-paddlewheel and 4-connected tetrahedron mononuclear Zn unit and one organic SBU, which has abundant Lewis basic sites (LBSs), and the framework can be simplified as a pair of 3-connected triangle geometries. Moreover, JLU-Liu40 shows a new (3, 4, 4)-connected topology with the Schläfli symbol {72, 9}2{74, 82}. With the benefit of its high density of open metal sites (OMSs) and LBSs, JLU-Liu40 shows good adsorption ability for some small gases such as N2, CO2, CH4, C2H6 and C3H8. In addition, the theoretical ideal adsorbed solution theory (IAST) calculation indicates that JLU-Liu40 should be a promising material for light gas separation.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bianchi, Eugenio; Speziale, Simone; Dona, Pietro

Intertwiners are the building blocks of spin-network states. The space of intertwiners is the quantization of a classical symplectic manifold introduced by Kapovich and Millson. Here we show that a theorem by Minkowski allows us to interpret generic configurations in this space as bounded convex polyhedra in R{sup 3}: A polyhedron is uniquely described by the areas and normals to its faces. We provide a reconstruction of the geometry of the polyhedron: We give formulas for the edge lengths, the volume, and the adjacency of its faces. At the quantum level, this correspondence allows us to identify an intertwiner withmore » the state of a quantum polyhedron, thus generalizing the notion of the quantum tetrahedron familiar in the loop quantum gravity literature. Moreover, coherent intertwiners result to be peaked on the classical geometry of polyhedra. We discuss the relevance of this result for loop quantum gravity. In particular, coherent spin-network states with nodes of arbitrary valence represent a collection of semiclassical polyhedra. Furthermore, we introduce an operator that measures the volume of a quantum polyhedron and examine its relation with the standard volume operator of loop quantum gravity. We also comment on the semiclassical limit of spin foams with nonsimplicial graphs.« less

Structural Analysis of Cubane-Type Iron Clusters.

PubMed

Tan, Lay Ling; Holm, R H; Lee, Sonny C

2013-07-13

The generalized cluster type [M 4 (μ 3 -Q) 4 L n ] x contains the cubane-type [M 4 Q 4 ] z core unit that can approach, but typically deviates from, perfect T d symmetry. The geometric properties of this structure have been analyzed with reference to T d symmetry by a new protocol. Using coordinates of M and Q atoms, expressions have been derived for interatomic separations, bond angles, and volumes of tetrahedral core units (M 4 , Q 4 ) and the total [M 4 Q 4 ] core (as a tetracapped M 4 tetrahedron). Values for structural parameters have been calculated from observed average values for a given cluster type. Comparison of calculated and observed values measures the extent of deviation of a given parameter from that required in an exact tetrahedral structure. The procedure has been applied to the structures of over 130 clusters containing [Fe 4 Q 4 ] (Q = S 2- , Se 2- , Te 2- , [NPR 3 ] - , [NR] 2- ) units, of which synthetic and biological sulfide-bridged clusters constitute the largest subset. General structural features and trends in structural parameters are identified and summarized. An extensive database of structural properties (distances, angles, volumes) has been compiled in Supporting Information.

Synthesis, structure, photoluminescence and antitumour activity of zinc complex based on 2-(2-(1H-benzo-[d]imidazol-2-yl)benzyl)-1H-benzo-[d]imidazole

NASA Astrophysics Data System (ADS)

Che, Zhijian; Wang, Shaoxiang; Liu, Shenggui; Li, Guobi; Wu, Qiting; Lin, Chunyu; Kong, Linglang; Wang, Sheng

2015-01-01

A new complex [Zn(bbb)Cl2]·DMF, where bbb is 2-(2-(1H-benzo[d]imidazol-2-yl)benzyl)-1H-benzo[d]imidazole, was synthesized and characterized by element analysis, 1H NMR and X-ray single crystal structure analyses. For complex: crystal system, triclinic, space group, P-1, a = 9.4661(13), b = 10.3534(14), c = 13.0025(18) Å, α = 73.477(2), β = 80.743(2), γ = 88.658(2)°, V = 1205.5(3) Å3, Z = 2. In this complex, the Zn2+ distorted tetrahedron geometry is coordinated by two nitrogen atoms from 2-(2-(1H-benzo[d]imidazol-2-yl)benzyl)-1H-benzo[d]imidazole and two Cl-. The complex emits yellow green luminescence with the maximal emission peak at 550 nm in DMF solution. The complex exhibits inhibition on the growth of Eca109 cancer cell with IC50 value of 8.9 ± 1.1 μM, which was lower than that of cisplatin (14.3 ± 1.4 μM). This complex has potential application in treatment of esophageal cancer.

Ab initio molecular dynamics investigations of low-energy recoil events in Ni and NiCo

DOE PAGES

Liu, Bin; Yuan, Fenglin; Jin, Ke; ...

2015-10-06

Low-energy recoil events in pure Ni and the equiatomic NiCo alloy are studied using ab initio molecular dynamics simulations. We found that the threshold displacement energies are strongly dependent on orientation and weakly dependent on composition. The minimum threshold displacement energies are along the [1 1 0] direction in both pure Ni and the NiCo alloy. Compared to pure Ni, the threshold displacement energies increase slightly in the NiCo alloy due to stronger bonds in the alloy, irrespective of the element type of the PKA. A single Ni interstitial occupying the center of a tetrahedron formed by four Ni atomsmore » and a <1 0 0> split interstitial is produced in pure Ni by the recoils, while only the <1 0 0> split interstitial is formed in the NiCo alloy. Compared to the replacement sequences in pure Ni, anti-site defect sequences are observed in the alloy, which have high efficiency for both producing defects and transporting energy outside of the cascade core. These results provide insights into energy transfer processes occurring in equiatomic alloys under irradiation.« less

STS-73 crew insignia

NASA Image and Video Library

1996-03-04

STS073-S-001 (May 1995) --- The crew patch of STS-73, the second flight of the United States Microgravity Laboratory (USML-2), depicts the space shuttle Columbia in the vastness of space. In the foreground are the classic regular polyhedrons that were investigated by Plato and later Euclid. The Pythagoreans were also fascinated by the symmetrical three-dimensional objects whose sides are the same regular polygon. The tetrahedron, the cube, the octahedron, and the icosahedron were each associated with the "Natural Elements" of that time: fire (on this mission represented as combustion science); Earth (crystallography), air and water (fluid physics). An additional icon shown as the infinity symbol was added to further convey the discipline of fluid mechanics. The shape of the emblem represents a fifth polyhedron, a dodecahedron, which the Pythagoreans thought corresponded to a fifth element that represented the cosmos. The NASA insignia design for space shuttle flights is reserved for use by the astronauts and for other official use as the NASA Administrator may authorize. Public availability has been approved only in the forms of illustrations by the various news media. When and if there is any change in this policy, which is not anticipated, the change will be publicly announced. Photo credit: NASA

Single-crystal X-ray diffraction study of Fe 2SiO 4 fayalite up to 31 GPa

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Jin S.; Hu, Yi; Shelton, Hannah

2016-10-03

Olivine is widely believed to be the most abundant mineral in the Earth’s upper mantle. Here, we report structural refinement results for the Fe-end-member olivine, Fe 2SiO 4 fayalite, up to 31 GPa in diamond-anvil cell, using single-crystal synchrotron X-ray diffraction. Unit-cell parameters a, b, c and V, average Si–O Fe–O bond lengths, as well as Si–O Fe–O polyhedral volumes continuously decrease with increasing pressure. The pressure derivative of isothermal bulk modulus K' T0 is determined to be 4.0 (2) using third-order Birch–Murnaghan equation of state with ambient isothermal bulk modulus fixed to 135 GPa on the basis of previousmore » Brillouin measurements. The Si–O tetrahedron is stiffer than the Fe–O octahedra, and the compression mechanism is dominated by Fe–O bond and Fe–O octahedral compression. Densities of olivine along 1600 and 900 K adiabats are calculated based on this study. The existence of metastable olivine inside the cold subduction slab could cause large positive buoyancy force against subduction, slow down the subduction and possibly affect the slab geometry.« less

Preparation and investigation of GaxGe25As15Se60-x (x = 1 ÷ 5) glasses

NASA Astrophysics Data System (ADS)

Shiryaev, V. S.; Karaksina, E. V.; Velmuzhov, A. P.; Sukhanov, M. V.; Kotereva, T. V.; Plekhovich, A. D.; Churbanov, M. F.; Filatov, A. I.

2017-05-01

Chalcogenide glasses of GaxGe25As15Se60-x (x = 0; 1; 2; 3; 4; 5) compositions are prepared; their transmission range, optical band gap energy, thermal properties and stability against crystallization are studied. It is shown that these glasses have a high transparency in the mid-IR region (from 0.8 to 15 μm), a high glass transition temperature (≥320 °C) and a low tendency to crystallize. The optical band gap energy of GaxGe25As15Se60-x (x = 0; 1; 2; 3; 4; 5) glasses decreases from 1.68 to 1.43 eV as the gallium content increases and the selenium decreases. Their glass network, according to IR spectroscopy data, consists of Ge(Se1/2)4 tetrahedrons and AsSe3/2 pyramids. The Ga2Ge25As15Se58 and Ga3Ge25As15Se57 glasses have highest stability against crystallization. The content of hydrogen and oxygen impurities in the purest glass samples, fabricated using a combination of chemical distillation purification method and vapor transport reaction technique, does not exceed 0.06 ppm (wt) and 0.5 ppm (wt), respectively.

Fermi surfaces, spin-mixing parameter, and colossal anisotropy of spin relaxation in transition metals from ab initio theory

NASA Astrophysics Data System (ADS)

Zimmermann, Bernd; Mavropoulos, Phivos; Long, Nguyen H.; Gerhorst, Christian-Roman; Blügel, Stefan; Mokrousov, Yuriy

2016-04-01

The Fermi surfaces and Elliott-Yafet spin-mixing parameter (EYP) of several elemental metals are studied by ab initio calculations. We focus first on the anisotropy of the EYP as a function of the direction of the spin-quantization axis [B. Zimmermann et al., Phys. Rev. Lett. 109, 236603 (2012), 10.1103/PhysRevLett.109.236603]. We analyze in detail the origin of the gigantic anisotropy in 5 d hcp metals as compared to 5 d cubic metals by band structure calculations and discuss the stability of our results against an applied magnetic field. We further present calculations of light (4 d and 3 d ) hcp crystals, where we find a huge increase of the EYP anisotropy, reaching colossal values as large as 6000 % in hcp Ti. We attribute these findings to the reduced strength of spin-orbit coupling, which promotes the anisotropic spin-flip hot loops at the Fermi surface. In order to conduct these investigations, we developed an adapted tetrahedron-based method for the precise calculation of Fermi surfaces of complicated shape and accurate Fermi-surface integrals within the full-potential relativistic Korringa-Kohn-Rostoker Green function method.

Carbon-oxygen clusters as hypothetical high energy-density materials

NASA Astrophysics Data System (ADS)

Evangelisti, Stefano

1997-05-01

An an initio investigation on the hypothetical systems C nO n ( n = 2, 3, 4) is presented. Calculations have been performed at SCF and MP2 level, using a [3s2p1 d] basis set on each atom. At this level of approximation, two metastable structures have been found. They are C 2O 2 with C 2v symmetry (an irregular tetrahedron) and C 4O 4 with T d symmetry (two regular tetrahedra copenetrating each other). On the other hand, the search of local minima with C nv structures has failed for n = 3, 4. For the two metastable structures also larger basis sets have been used, up to [4s3p2d1f] (in the case of C 4O 4, at SCF level only). The computed energy release of the dissociation reaction (C nO n → n CO) of the two metastable structures is very high (about 100 kcal per mole of CO produced). It is of the same magnitude of the energy computed for the corresponding isoelectronic structures N 4 and N 8. If these or similar CO-clusters could be synthesized, these systems are candidates to be high energy-density materials (HEDM).

Mn0.95I0.02[PO3(OH)] · 2H2O phosphate-iodate, an inorganic analogue of phosphonates

NASA Astrophysics Data System (ADS)

Belokoneva, E. L.; Dimitrova, O. V.; Volkov, A. S.

2015-09-01

The new Mn0.95I0.02[PO3(OH)] · 2H2O phosphate-iodate (space group Pnam = Pnma, D {2/h 16}) is obtained under hydrothermal conditions. The crystal structure is determined without preliminary knowledge of the chemical formula. The structure consists of layers of MnО6 octahedra connected with PO4 tetrahedra. Water molecules are located between the layers. [IO3]- groups having a typical umbrella-like coordination are statistically implanted in layers of MnО6 octahedra at a distance of 1.2 Å from Mn atoms. Their content in the crystal is minor. The structures of the phosphate-iodate coincides with the structures of phosphonates with consideration for the replacement of one (OH) vertex of the РО4 tetrahedron by the organic methyl radical СН3. In the structures of phosphonates and earlier studied phosphates, identical layers are distinguished and the cause of the existence of two MDO varieties is established based on the analysis within the OD theory. Possible hybrid structures derived from the prototypes under consideration are predicted.

Distinct local structure of superconducting Ca10M4As8(Fe2As2)5 (M =Pt ,Ir)

NASA Astrophysics Data System (ADS)

Paris, E.; Wakita, T.; Proux, O.; Yokoya, T.; Kudo, K.; Mitsuoka, D.; Kimura, T.; Fujimura, K.; Nishimoto, N.; Ioka, S.; Nohara, M.; Mizokawa, T.; Saini, N. L.

2017-12-01

We have studied the local structure of superconducting Ca10Pt4As8(Fe2As2)5 (Pt10418) and Ca10Ir4As8(Fe2As2)5 (Ir10418) iron arsenides, showing different transition temperatures (Tc=38 and 16 K, respectively), by polarized Fe K -edge extended x-ray absorption fine-structure measurements. Despite the similar average crystal structures, the local structures of the FeAs4 tetrahedra in the two compounds are found to be very different. The FeAs4 in Pt10418 is close to a regular tetrahedron, while it deviates largely in Ir10418. The Fe-Fe correlations in the two compounds are characterized by similar bond-length characteristics; however, the static disorder in Pt10418 is significantly lower than that in Ir10418. The results suggest that the optimized local structure and reduced disorder are the reasons for higher Tc and well-defined electronic states in Pt10418 unlike Ir10418 showing the coexistence of glassy and normal electrons at the Fermi surface, and hence provide direct evidence of the local-structure-driven optimization of the electronic structure and superconductivity in iron arsenides.

Numerical Generation of Dense Plume Fingers in Unsaturated Homogeneous Porous Media

NASA Astrophysics Data System (ADS)

Cremer, C.; Graf, T.

2012-04-01

In nature, the migration of dense plumes typically results in the formation of vertical plume fingers. Flow direction in fingers is downwards, which is counterbalanced by upwards flow of less dense fluid between fingers. In heterogeneous media, heterogeneity itself is known to trigger the formation of fingers. In homogeneous media, however, fingers are also created even if all grains had the same diameter. The reason is that pore-scale heterogeneity leading to different flow velocities also exists in homogeneous media due to two effects: (i) Grains of identical size may randomly arrange differently, e.g. forming tetrahedrons, hexahedrons or octahedrons. Each arrangement creates pores of varying diameter, thus resulting in different average flow velocities. (ii) Random variations of solute concentration lead to varying buoyancy effects, thus also resulting in different velocities. As a continuation of previously made efforts to incorporate pore-scale heterogeneity into fully saturated soil such that dense fingers are realistically generated (Cremer and Graf, EGU Assembly, 2011), the current paper extends the research scope from saturated to unsaturated soil. Perturbation methods are evaluated by numerically re-simulating a laboratory-scale experiment of plume transport in homogeneous unsaturated sand (Simmons et al., Transp. Porous Media, 2002). The following 5 methods are being discussed: (i) homogeneous sand, (ii) initial perturbation of solute concentration, (iii) spatially random, time-constant perturbation of solute source, (iv) spatially and temporally random noise of simulated solute concentration, and (v) random K-field that introduces physically insignificant but numerically significant heterogeneity. Results demonstrate that, as opposed to saturated flow, perturbing the solute source will not result in plume fingering. This is because the location of the perturbed source (domain top) and the location of finger generation (groundwater surface) do not coincide. Alternatively, similar to saturated flow, applying either a random concentration noise (iv) or a random K-field (v) generates realistic plume fingering. Future work will focus on the generation mechanisms of plume finger splitting.

Raman spectroscopic study of synthetic pyrope-grossular garnets: structural implications

NASA Astrophysics Data System (ADS)

Du, Wei; Han, Baofu; Clark, Simon Martin; Wang, Yichuan; Liu, Xi

2018-02-01

A study of the effect of substitution of Mg and Ca in garnet solid solution (Grtss) was carried out using Raman spectroscopy to probe changes to the crystal lattice. The garnet solid solutions with composition changing along pyrope (Py; Mg3Al2Si3O12) and grossular (Gr; Ca3Al2Si3O12) binary were synthesized from glass at 6 GPa and 1400 °C and a second series of Grtss with composition Py40Gr60 were synthesized at 6 GPa but different temperatures from 1000 to 1400 °C. Raman mode assignments were made based on a comparison with the two end members pyrope and grossular, which show consistent result with literature study on single crystals data. The correlation between the Raman mode frequencies and compositional changes along the pyrope-grossular binary suggests a two-mode behavior for Mg and Ca cations in the garnet structure. The full widths at half-maximum of selected Raman modes increase on moving away from the end members and are about double the end-member values in the mid-position, where the frequencies closely linearly change with composition. The frequencies of the translational modes of the SiO4 tetrahedron (T(SiO4)) show large deviations from linearity indicating a strong kinematic coupling with the translational modes of the Ca and Mg cations. The anomalies in T(SiO4) are linked to mixing unit cell volume, suggesting that the nonlinear mixing volume behavior along the pyrope-grossular binary is related to the resistance of the Si-O bond to expansion and compression, which is caused by substitution of Mg and Ca cations in the dodecahedral sites. Annealing temperature also shows effect on Raman mode frequencies, but the main factor controlling the changes in mode frequencies along pyrope-grossular binary is composition.

MUTILS - a set of efficient modeling tools for multi-core CPUs implemented in MEX

NASA Astrophysics Data System (ADS)

Krotkiewski, Marcin; Dabrowski, Marcin

2013-04-01

The need for computational performance is common in scientific applications, and in particular in numerical simulations, where high resolution models require efficient processing of large amounts of data. Especially in the context of geological problems the need to increase the model resolution to resolve physical and geometrical complexities seems to have no limits. Alas, the performance of new generations of CPUs does not improve any longer by simply increasing clock speeds. Current industrial trends are to increase the number of computational cores. As a result, parallel implementations are required in order to fully utilize the potential of new processors, and to study more complex models. We target simulations on small to medium scale shared memory computers: laptops and desktop PCs with ~8 CPU cores and up to tens of GB of memory to high-end servers with ~50 CPU cores and hundereds of GB of memory. In this setting MATLAB is often the environment of choice for scientists that want to implement their own models with little effort. It is a useful general purpose mathematical software package, but due to its versatility some of its functionality is not as efficient as it could be. In particular, the challanges of modern multi-core architectures are not fully addressed. We have developed MILAMIN 2 - an efficient FEM modeling environment written in native MATLAB. Amongst others, MILAMIN provides functions to define model geometry, generate and convert structured and unstructured meshes (also through interfaces to external mesh generators), compute element and system matrices, apply boundary conditions, solve the system of linear equations, address non-linear and transient problems, and perform post-processing. MILAMIN strives to combine the ease of code development and the computational efficiency. Where possible, the code is optimized and/or parallelized within the MATLAB framework. Native MATLAB is augmented with the MUTILS library - a set of MEX functions that implement the computationally intensive, performance critical parts of the code, which we have identified to be bottlenecks. Here, we discuss the functionality and performance of the MUTILS library. Currently, it includes: 1. time and memory efficient assembly of sparse matrices for FEM simulations 2. parallel sparse matrix - vector product with optimizations speficic to symmetric matrices and multiple degrees of freedom per node 3. parallel point in triangle location and point in tetrahedron location for unstructured, adaptive 2D and 3D meshes (useful for 'marker in cell' type of methods) 4. parallel FEM interpolation for 2D and 3D meshes of elements of different types and orders, and for different number of degrees of freedom per node 5. a stand-alone, MEX implementation of the Conjugate Gradients iterative solver 6. interface to METIS graph partitioning and a fast implementation of RCM reordering

Massively parallel simulator of optical coherence tomography of inhomogeneous turbid media.

PubMed

Malektaji, Siavash; Lima, Ivan T; Escobar I, Mauricio R; Sherif, Sherif S

2017-10-01

An accurate and practical simulator for Optical Coherence Tomography (OCT) could be an important tool to study the underlying physical phenomena in OCT such as multiple light scattering. Recently, many researchers have investigated simulation of OCT of turbid media, e.g., tissue, using Monte Carlo methods. The main drawback of these earlier simulators is the long computational time required to produce accurate results. We developed a massively parallel simulator of OCT of inhomogeneous turbid media that obtains both Class I diffusive reflectivity, due to ballistic and quasi-ballistic scattered photons, and Class II diffusive reflectivity due to multiply scattered photons. This Monte Carlo-based simulator is implemented on graphic processing units (GPUs), using the Compute Unified Device Architecture (CUDA) platform and programming model, to exploit the parallel nature of propagation of photons in tissue. It models an arbitrary shaped sample medium as a tetrahedron-based mesh and uses an advanced importance sampling scheme. This new simulator speeds up simulations of OCT of inhomogeneous turbid media by about two orders of magnitude. To demonstrate this result, we have compared the computation times of our new parallel simulator and its serial counterpart using two samples of inhomogeneous turbid media. We have shown that our parallel implementation reduced simulation time of OCT of the first sample medium from 407 min to 92 min by using a single GPU card, to 12 min by using 8 GPU cards and to 7 min by using 16 GPU cards. For the second sample medium, the OCT simulation time was reduced from 209 h to 35.6 h by using a single GPU card, and to 4.65 h by using 8 GPU cards, and to only 2 h by using 16 GPU cards. Therefore our new parallel simulator is considerably more practical to use than its central processing unit (CPU)-based counterpart. Our new parallel OCT simulator could be a practical tool to study the different physical phenomena underlying OCT, or to design OCT systems with improved performance. Copyright © 2017 Elsevier B.V. All rights reserved.

Neutral Buoyancy Simulator-NB32-Assembly of Large Space Structure

NASA Technical Reports Server (NTRS)

1980-01-01

Once the United States' space program had progressed from Earth's orbit into outerspace, theprospect of building and maintaining a permanent presence in space was realized. To accomplish this feat, NASA launched a temporary workstation, Skylab, to discover the effects of low gravity and weightlessness on the human body, and also to develop tools and equipment that would be needed in the future to build and maintain a more permanent space station. The structures, techniques, and work schedules had to be carefully designed to fit this unique construction site. The components had to be lightweight for transport into orbit, yet durable. The station also had to be made with removable parts for easy servicing and repairs by astronauts. All of the tools necessary for service and repairs had to be designed for easy manipulation by a suited astronaut. Construction methods had to be efficient due to the limited time the astronauts could remain outside their controlled environment. In lieu of all the specific needs for this project, an environment on Earth had to be developed that could simulate a low gravity atmosphere. A Neutral Buoyancy Simulator (NBS) was constructed by NASA's Marshall Space Flight Center (MSFC) in 1968. Since then, NASA scientists have used this facility to understand how humans work best in low gravity and also provide information about the different kinds of structures that can be built. Pictured is a Massachusetts Institute of Technology (MIT) student working in a spacesuit on the Experimental Assembly of Structures in Extravehicular Activity (EASE) project which was developed as a joint effort between MFSC and MIT. The EASE experiment required that crew members assemble small components to form larger components, working from the payload bay of the space shuttle. The MIT student in this photo is assembling two six-beam tetrahedrons.

Around Marshall

NASA Image and Video Library

1980-01-07

Once the United States' space program had progressed from Earth's orbit into outerspace, the prospect of building and maintaining a permanent presence in space was realized. To accomplish this feat, NASA launched a temporary workstation, Skylab, to discover the effects of low gravity and weightlessness on the human body, and also to develop tools and equipment that would be needed in the future to build and maintain a more permanent space station. The structures, techniques, and work schedules had to be carefully designed to fit this unique construction site. The components had to be lightweight for transport into orbit, yet durable. The station also had to be made with removable parts for easy servicing and repairs by astronauts. All of the tools necessary for service and repairs had to be designed for easy manipulation by a suited astronaut. Construction methods had to be efficient due to the limited time the astronauts could remain outside their controlled environment. In lieu of all the specific needs for this project, an environment on Earth had to be developed that could simulate a low gravity atmosphere. A Neutral Buoyancy Simulator (NBS) was constructed by NASA's Marshall Space Flight Center (MSFC) in 1968. Since then, NASA scientists have used this facility to understand how humans work best in low gravity and also provide information about the different kinds of structures that can be built. Pictured is a Massachusetts Institute of Technology (MIT) student working in a spacesuit on the Experimental Assembly of Structures in Extravehicular Activity (EASE) project which was developed as a joint effort between MFSC and MIT. The EASE experiment required that crew members assemble small components to form larger components, working from the payload bay of the space shuttle. The MIT student in this photo is assembling two six-beam tetrahedrons.

Around Marshall

NASA Image and Video Library

1980-02-27

Once the United States' space program had progressed from Earth's orbit into outerspace, theprospect of building and maintaining a permanent presence in space was realized. To accomplish this feat, NASA launched a temporary workstation, Skylab, to discover the effects of low gravity and weightlessness on the human body, and also to develop tools and equipment that would be needed in the future to build and maintain a more permanent space station. The structures, techniques, and work schedules had to be carefully designed to fit this unique construction site. The components had to be lightweight for transport into orbit, yet durable. The station also had to be made with removable parts for easy servicing and repairs by astronauts. All of the tools necessary for service and repairs had to be designed for easy manipulation by a suited astronaut. Construction methods had to be efficient due to the limited time the astronauts could remain outside their controlled environment. In lieu of all the specific needs for this project, an environment on Earth had to be developed that could simulate a low gravity atmosphere. A Neutral Buoyancy Simulator (NBS) was constructed by NASA's Marshall Space Flight Center (MSFC) in 1968. Since then, NASA scientists have used this facility to understand how humans work best in low gravity and also provide information about the different kinds of structures that can be built. Pictured is a Massachusetts Institute of Technology (MIT) student working in a spacesuit on the Experimental Assembly of Structures in Extravehicular Activity (EASE) project which was developed as a joint effort between MFSC and MIT. The EASE experiment required that crew members assemble small components to form larger components, working from the payload bay of the space shuttle. The MIT student in this photo is assembling two six-beam tetrahedrons.

Kinetic dissection of individual steps in the poly(C)-directed oligoguanylate synthesis from guanosine 5'-monophosphate 2-methylimidazolide

NASA Technical Reports Server (NTRS)

Kanavarioti, A.; Bernasconi, C. F.; Alberas, D. J.; Baird, E. E.

1993-01-01

A kinetic study of oligoguanylate synthesis on a polycytidylate template, poly(C), as a function of the concentration of the activated monomer, guanosine 5'-monophosphate 2-methylimidazolide, 2-MeImpG, is reported. Reactions were run with 0.005-0.045 M 2-MeImpG in the presence of 0.05 M poly(C) at 23 degrees C. The kinetic results are consistent with a reaction scheme (eq 1) that consists of a series of consecutive steps, each step representing the addition of one molecule of 2-MeImpG to the growing oligomer. This scheme allows the calculation of second-order rate constants for every step by analyzing the time-dependent growth of each oligomer. Computer simulations of the course of reaction based on the determined rate constants and eq 1 are in excellent agreement with the product distributions seen in the HPLC profiles. In accord with an earlier study (Fakhrai, H.; Inoue, T.; Orgel, L. E. Tetrahedron 1984, 40, 39), rate constants, ki, for the formation of the tetramer and longer oligomers up to the 16-mer were found to be independent of length and somewhat higher than k3 (formation of trimer), which in turn is much higher than k2 (formation of dimer). The ki (i > or = 4), k3, and k2 values are not true second-order rate constants but vary with monomer concentration. Mechanistic models for the dimerization (Scheme I) and elongation reactions (Scheme II) are proposed that are consistent with our results. These models take into account that the monomer associates with the template in a cooperative manner. Our kinetic analysis allowed the determination of rate constants for the elementary processes of covalent bond formation between two monomers (dimerization) and between an oligomer and a monomer (elongation) on the template. A major conclusion from our study is that bond formation between two monomer units or between a primer and a monomer is assisted by the presence of additional next-neighbor monomer units. This is consistent with recent findings with hairpin oligonucleotides (Wu, T.; Orgel, L. E. J. Am. Chem. Soc. 1992, 114, 317). Our study is the first of its kind that shows the feasibility of a thorough kinetic analysis of a template-directed oligomerization and provides a detailed mechanistic model of these reactions.

The postulations á la D’Alembert and á la Cauchy for higher gradient continuum theories are equivalent: a review of existing results

PubMed Central

Seppecher, P.

2015-01-01

In order to found continuum mechanics, two different postulations have been used. The first, introduced by Lagrange and Piola, starts by postulating how the work expended by internal interactions in a body depends on the virtual velocity field and its gradients. Then, by using the divergence theorem, a representation theorem is found for the volume and contact interactions which can be exerted at the boundary of the considered body. This method assumes an a priori notion of internal work, regards stress tensors as dual of virtual displacements and their gradients, deduces the concept of contact interactions and produces their representation in terms of stresses using integration by parts. The second method, conceived by Cauchy and based on the celebrated tetrahedron argument, starts by postulating the type of contact interactions which can be exerted on the boundary of every (suitably) regular part of a body. Then it proceeds by proving the existence of stress tensors from a balance-type postulate. In this paper, we review some relevant literature on the subject, discussing how the two postulations can be reconciled in the case of higher gradient theories. Finally, we underline the importance of the concept of contact surface, edge and wedge s-order forces. PMID:26730215

Integrated Design and Simulation of Tunable, Multi-State Structures Fabricated Monolithically with Multi-Material 3D Printing.

PubMed

Chen, Tian; Mueller, Jochen; Shea, Kristina

2017-03-31

Multi-material 3D printing has created new opportunities for fabricating deployable structures. We design reversible, deployable structures that are fabricated flat, have defined load bearing capacity, and multiple, predictable activated geometries. These structures are designed with a hierarchical framework where the proposed bistable actuator serves as the base building block. The actuator is designed to maximise its stroke length, with the expansion ratio approaching one when serially connected. The activation force of the actuator is parameterised through its joint material and joint length. Simulation and experimental results show that the bistability triggering force can be tuned between 0.5 and 5.0 N. Incorporating this bistable actuator, the first group of hierarchical designs demonstrate the deployment of space frame structures with a tetrahedron module consisting of three active edges, each containing four serially connected actuators. The second group shows the design of flat structures that assume either positive or negative Gaussian curvature once activated. By flipping the initial configuration of the unit actuators, structures such as a dome and an enclosure are demonstrated. A modified Dynamic Relaxation method is used to simulate all possible geometries of the hierarchical structures. Measured geometries differ by less than 5% compared to simulation results.

GENPLOT: A formula-based Pascal program for data manipulation and plotting

NASA Astrophysics Data System (ADS)

Kramer, Matthew J.

Geochemical processes involving alteration, differentiation, fractionation, or migration of elements may be elucidated by a number of discrimination or variation diagrams (e.g., AFM, Harker, Pearce, and many others). The construction of these diagrams involves arithmetic combination of selective elements (involving major, minor, or trace elements). GENPLOT utilizes a formula-based algorithm (an expression parser) which enables the program to manipulate multiparameter databases and plot XY, ternary, tetrahedron, and REE type plots without needing to change either the source code or rearranging databases. Formulae may be any quadratic expression whose variables are the column headings of the data matrix. A full-screen editor with limited equations and arithmetic functions (spreadsheet) has been incorporated into the program to aid data entry and editing. Data are stored as ASCII files to facilitate interchange of data between other programs and computers. GENPLOT was developed in Turbo Pascal for the IBM and compatible computers but also is available in Apple Pascal for the Apple Ile and Ill. Because the source code is too extensive to list here (about 5200 lines of Pascal code), the expression parsing routine, which is central to GENPLOT's flexibility is incorporated into a smaller demonstration program named SOLVE. The following paper includes a discussion on how the expression parser works and a detailed description of GENPLOT's capabilities.

Enhanced photoluminescence of SrWO{sub 4}:Eu{sup 3+} red phosphor synthesized by mechanochemically assisted solid state metathesis reaction method at room temperature

DOE Office of Scientific and Technical Information (OSTI.GOV)

Peter, Anthuvan John, E-mail: quantajohn@gmail.com; Banu, I. B. Shameem

2015-06-24

Optically efficient europium activated alkaline earth metal tungstate nano phosphor (SrWO{sub 4}) with different doping concentrations have been synthesized by mechanochemically assisted solid state metathesis reaction at room temperature for the first time. The XRD and Raman spectra results indicated that the prepared powders exhibit a scheelite-type tetragonal structure. FTIR spectra exhibited a high absorption band situated at around 854 cm{sup −1}, which was ascribed to the W–O antisymmetric stretching vibrations into the [WO{sub 4}]{sup 2−} tetrahedron groups. Analysis of the emission spectra with different Eu{sup 3+} concentrations revealed that the optimum dopant concentration for SrWO{sub 4}: x Eu{sup 3+} phosphormore » is about 8 mol% of Eu{sup 3+}.The red emission intensity of the SSM prepared SrWO{sub 4}: 0.08Eu{sup 3+} phosphors are 2 times greater than that of the commercial Y{sub 2}O{sub 2}S: Eu{sup 3+} red phosphor prepared by the conventional solid state reaction method. All the results indicate that the phosphor is a promising red phosphor pumped by NUV InGaN chip for fabricating WLED.« less

Magnetic anomalies in self-assembled SrRuO3 -CoFe2O4 nanostructures studied by Raman spectroscopy

NASA Astrophysics Data System (ADS)

Chen, Yi-Chun; Huang, Yen-Chin; Chien, Chia-Hsien; Liu, Heng-Jui; Chu, Ying-Hao

2015-03-01

Self-assembled nanostructures with high interface-to-volume ratio usually possess interesting physical properties through the coupling between neighboring materials. In complex-oxide nanocomposites, the interplay of spin, charge, orbital, and lattice degrees of freedom especially provides various functionalities. Our recent study had shown photo-induced magnetization switching in a self-assembled system, CoFe2O4 (CFO)- SrRuO3(SRO), where the CFO nanopillars were embedded in the SRO matrix. Moreover, this system also has significant magnetoresistance behaviors. In this study, we used Raman spectroscopy to investigate the magnetic coupling mechanisms in CFO-SRO nanostructures. Compared to the pure CFO films, the CFO nano-pillars under out-of-plane compressive strain show a slightly increase of A1g(Co)/A1g(Fe) intensity ratio, which corresponds to a migration of Co ions from O-site (oxygen octahedron) to T-site (oxygen tetrahedron). This behavior can be further tuned by external stimulus, such as magnetic fields and temperatures. A strong increase of A1g(Co)/A1g(Fe) ratio together with a discontinuous A1g frequency shift occur at the SRO magnetic transition temperature. This result indicated that the spin-orbital interaction in CFO can be modulated by the SRO magnetic orderings.

Isomerization of one molecule observed through tip enhanced Raman spectroscopy

NASA Astrophysics Data System (ADS)

Zhang, Yanxing; Lee, Joonhee; Apkarian, Vartkess A.; Wu, Ruqian; Ruqian Wu, Yanxing Zhang Team; Joonhee Lee, Vartkess A. Apkarian Team

While exploring photoisomerization of azobenzyl thiols (ABT) adsorbed on Au(111), through joint scanning tunneling microscopy (STM) and tip-enhanced Raman scattering (TERS) studies, the reversible photoisomerization of one molecule is captured in TERS trajectories. The apparently heterogeneously photo-catalyzed reaction is assigned to cis-trans isomerization of an outlier, which is chemisorbed on the silver tip of the STM. In order to clarify the role of the silver tip of the STM, we perform systematic density functional theory (DFT) calculations. The results show that compared with the case on the flat Ag(111) surface, the energy difference between trans and cis states of ABT decrease as we add one silver atom or a tetrahedron silver cluster on Ag(111) surface which mimic the geometry of a silver tip. In particular, the trans stretches away from the surface on the tetrahedral silver cluster, and the energy difference between trans and cis decreases to 0.27 eV, from ~1 eV for ABT on the flat Ag(111) surface. This significantly increases the possibility of cis-trans isomerization, as observed in our experiments. Work was supported by the National Science Foundation Center for Chemical Innovation on Chemistry at the Space-Time Limit (CaSTL) under Grant No. CHE-1414466.

Role of PO4 tetrahedron in LiFePO4 and FePO4 system.

PubMed

Zeng, Yuewu

2015-06-01

Using high resolution transmission electron microscopy with image simulation and Fourier analysis, the Li1- x FePO4 (x < 0.01), Li1- x FePO4 (x ∼ 0.5), and FePO4 particles, prepared by charging or discharging the 053048 electrochemical cells (thickness: 5 mm, width: 30 mm, height: 48 mm) and dismantled inside an Ar-filled dry box, were investigated. The high resolution images reveal: (1) the solid solution of Li1- x FePO4 (x < 0.01) contains some missing Li ions leading PO4 group distorted around M1 tunnel of the unit cell; (2) the texture of the particles of Li1- x FePO4 (x ∼0.5) has homogeneously distributed compositional domains of LiFePO4 and FePO4 resulting from spinodal decomposition which promote Li ion easily getting into the particle due to uphill diffusion, (3) the particles of FePO4 formed in charging have heavily distorted lattice and contain some isolated LiFePO4 , (4) interface between LiFePO4 and FePO4 and between amorphous and crystal region provides the lattice distortion of small polarons. © 2015 Wiley Periodicals, Inc.

Simulation of the self-assembly of colloidal droplets in a micro-channel

NASA Astrophysics Data System (ADS)

Ge, Zhouyang; Brandt, Luca

2016-11-01

In colloidal sciences, much progress has been made on the synthesis of complex building blocks mimicking molecular structures to elaborate innovative materials. The basic elements of such colloidal molecules are particles or droplets less than one millimeter in size. Their self-assembly relies on either lengthy brownian motion or careful microfludic designs, on top of typical colloidal interactions, e.g. depletion attraction. Regardless of the approach, however, questions remain why the colloids undergo certain path to organize themselves and how such process can be optimized. Here, we perform direct numerical simulations using a Navier-Stokes solver at low Reynolds number, combined with either the immersed boundary method (IBM) or a newly-proposed level set (LS) method for interface description. In the IBM simulations, the colloids are treated as rigid, spherical particles under a Lennard-Jones-like potential, reproducing attractive depletion force. Results show that, for four particles, a planar diamond is formed under a weak potential while a 3D tetrahedron is formed under a strong potential, which agree qualitatively with experiments. In the next step, LS simulation of colloidal droplets will be performed to investigate the roles of surface tension in the self-assembly. This project has received funding from the European Union's Horizon 2020 research and innovation programme under Grant agreement No 664823.

Ferrihydrite in soils

NASA Astrophysics Data System (ADS)

Vodyanitskii, Yu. N.; Shoba, S. A.

2016-07-01

Ferrihydrite—an ephemeral mineral—is the most active Fe-hydroxide in soils. According to modern data, the ferrihydrite structure contains tetrahedral lattice in addition to the main octahedral lattice, with 10-20% of Fe being concentrated in the former. The presence of Fe tetrahedrons influences the surface properties of this mineral. The chemical composition of ferrihydrite samples depends largely on the size of lattice domains ranging from 2 to 6 nm. Chemically pure ferrihydrite rarely occurs in the soil; it usually contains oxyanion (SiO14 4-, PO4 3-) and cation (Al3+) admixtures. Aluminum replace Fe3+ in the structure with a decrease in the mineral particle size. Oxyanions slow down polymerization of Fe3+ aquahydroxomonomers due to the films at the surface of mineral nanoparticles. Si- and Al-ferrihydrites are more resistant to the reductive dissolution than the chemically pure ferrihydrite. In addition, natural ferrihydrite contains organic substance that decreases the grain size of the mineral. External organic ligands favor ferrihydrite dissolution. In the European part of Russia, ferrihydrite is more widespread in the forest soils than in the steppe soils. Poorly crystallized nanoparticles of ferrihydrite adsorb different cations (Zn, Cu) and anions (phosphate, uranyl, arsenate) to immobilize them in soils; therefore, ferrihydrite nanoparticles play a significant role in the biogeochemical cycle of iron and other elements.

Improved Classification of Lung Cancer Using Radial Basis Function Neural Network with Affine Transforms of Voss Representation.

PubMed

Adetiba, Emmanuel; Olugbara, Oludayo O

2015-01-01

Lung cancer is one of the diseases responsible for a large number of cancer related death cases worldwide. The recommended standard for screening and early detection of lung cancer is the low dose computed tomography. However, many patients diagnosed die within one year, which makes it essential to find alternative approaches for screening and early detection of lung cancer. We present computational methods that can be implemented in a functional multi-genomic system for classification, screening and early detection of lung cancer victims. Samples of top ten biomarker genes previously reported to have the highest frequency of lung cancer mutations and sequences of normal biomarker genes were respectively collected from the COSMIC and NCBI databases to validate the computational methods. Experiments were performed based on the combinations of Z-curve and tetrahedron affine transforms, Histogram of Oriented Gradient (HOG), Multilayer perceptron and Gaussian Radial Basis Function (RBF) neural networks to obtain an appropriate combination of computational methods to achieve improved classification of lung cancer biomarker genes. Results show that a combination of affine transforms of Voss representation, HOG genomic features and Gaussian RBF neural network perceptibly improves classification accuracy, specificity and sensitivity of lung cancer biomarker genes as well as achieving low mean square error.

A Mixed-Valent Molybdenum Monophosphate with a Layer Structure: KMo 3P 2O 14

NASA Astrophysics Data System (ADS)

Guesdon, A.; Borel, M. M.; Leclaire, A.; Grandin, A.; Raveau, B.

1994-03-01

A new mixed-valent molybdenum monophosphate with a layer structure KMo 3P 2O 14 has been isolated. It crystallizes in the space group P2 1/ m with a = 8.599(2) Å, b = 6.392(2) Å, c = 10.602(1) Å, and β = 111.65(2)°. The layers [Mo 3P 2O 14] ∞ are parallel to (100) and consist of [MoPO 8] ∞ chains running along limitb→ , in which one MoO 6 octahedron alternates with one PO 4 tetrahedron. In fact, four [MoPO 8] ∞ chains share the corners of their polyhedra and the edges of their octahedra, forming [Mo 4P 4O 24] ∞ columns which are linked through MoO 5 bipyramids along limitc→. The K + ions interleaved between these layers are surrounded by eight oxygens, forming bicapped trigonal prisms KO 8. Besides the unusual trigonal bipyramids MoO 5, this structure is also characterized by a tendency to the localization of the electrons, since one octahedral site is occupied by Mo(V), whereas the other octahedral site and the trigonal bipyramid are occupied by Mo(VI). The similarity of this structure with pure octahedral layer structures suggests the possibility of generating various derivatives, and of ion exchange properties.

Programmable and Multifunctional DNA-Based Materials for Biomedical Applications.

PubMed

Zhang, Yuezhou; Tu, Jing; Wang, Dongqing; Zhu, Haitao; Maity, Sajal Kumar; Qu, Xiangmeng; Bogaert, Bram; Pei, Hao; Zhang, Hongbo

2018-06-01

DNA encodes the genetic information; recently, it has also become a key player in material science. Given the specific Watson-Crick base-pairing interactions between only four types of nucleotides, well-designed DNA self-assembly can be programmable and predictable. Stem-loops, sticky ends, Holliday junctions, DNA tiles, and lattices are typical motifs for forming DNA-based structures. The oligonucleotides experience thermal annealing in a near-neutral buffer containing a divalent cation (usually Mg 2+ ) to produce a variety of DNA nanostructures. These structures not only show beautiful landscape, but can also be endowed with multifaceted functionalities. This Review begins with the fundamental characterization and evolutionary trajectory of DNA-based artificial structures, but concentrates on their biomedical applications. The coverage spans from controlled drug delivery to high therapeutic profile and accurate diagnosis. A variety of DNA-based materials, including aptamers, hydrogels, origamis, and tetrahedrons, are widely utilized in different biomedical fields. In addition, to achieve better performance and functionality, material hybridization is widely witnessed, and DNA nanostructure modification is also discussed. Although there are impressive advances and high expectations, the development of DNA-based structures/technologies is still hindered by several commonly recognized challenges, such as nuclease instability, lack of pharmacokinetics data, and relatively high synthesis cost. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Influence of cutting parameters on the depth of subsurface deformed layer in nano-cutting process of single crystal copper.

PubMed

Wang, Quanlong; Bai, Qingshun; Chen, Jiaxuan; Su, Hao; Wang, Zhiguo; Xie, Wenkun

2015-12-01

Large-scale molecular dynamics simulation is performed to study the nano-cutting process of single crystal copper realized by single-point diamond cutting tool in this paper. The centro-symmetry parameter is adopted to characterize the subsurface deformed layers and the distribution and evolution of the subsurface defect structures. Three-dimensional visualization and measurement technology are used to measure the depth of the subsurface deformed layers. The influence of cutting speed, cutting depth, cutting direction, and crystallographic orientation on the depth of subsurface deformed layers is systematically investigated. The results show that a lot of defect structures are formed in the subsurface of workpiece during nano-cutting process, for instance, stair-rod dislocations, stacking fault tetrahedron, atomic clusters, vacancy defects, point defects. In the process of nano-cutting, the depth of subsurface deformed layers increases with the cutting distance at the beginning, then decreases at stable cutting process, and basically remains unchanged when the cutting distance reaches up to 24 nm. The depth of subsurface deformed layers decreases with the increase in cutting speed between 50 and 300 m/s. The depth of subsurface deformed layer increases with cutting depth, proportionally, and basically remains unchanged when the cutting depth reaches over 6 nm.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pei, Dr. Yong; Shao, Nan; Li, Prof. Hui

Using ab initio methods, we investigate the structural evolution of a family of gold-sulfide cluster anions (Au{sub m}S{sub n}{sup -}). We show that this family of clusters exhibits simple size-evolution rules and novel hollow polyhedron structures. The highly stable Au{sub m}S{sub n}{sup -} species such as Au{sub 6}S{sub 4}{sup -}, Au{sub 9}S{sub 5}{sup -}, Au{sub 9}S{sub 6}{sup -}, Au{sub 10}S{sub 6}{sup -}, Au{sub 11}S{sub 6}{sup -}, Au{sub 12}S{sub 8}{sup -}, and Au{sub 13}S{sub 8}{sup -} detected in the recent ion mobility mass spectrometry experiment of Au{sub 25}(SCH{sub 2}CH{sub 2}Ph){sub 18} (Angel et al. ACS Nano2010, 4, 4691) are found tomore » possess either quasi-tetrahedron, pyramidal, quasi-triangular prism, or quasi-cuboctahedron structures. The formation of these polyhedron structures are attributed to the high stability of the S-Au-S structural unit. A unique 'edge-to-face' growth mechanism is proposed to understand the structural evolution of the small Au{sub m}S{sub n}{sup -} cluster. A 3:2 ratio rule of Au/S is suggested for the formation of a hollow polyhedron structure among small-sized Au{sub m}S{sub m} clusters.« less

Tuning electronic and magnetic properties of Mn-mullite oxide sub-nanoclusters via MnOn polyhedron units.

PubMed

Li, Hui; Cho, Kyeongjae; Li, Shunfang; Wang, Weichao

2018-06-13

Ternary oxide nano-clusters compared to unary metallic and binary ones potentially exhibit more remarkable properties due to their higher stoichiometric flexibility in addition to cluster size variations. Herein, by combining with the structural searching scheme CALYPSO, we have built a series of Mn-mullite oxide clusters (SmxMnyOz)n {(xyz) = (125); (115); n = 1-4, 8} prior to investigation of their geometric and electronic structures via first-principles calculations. In small size regime (n < 4), (SmxMnyOz)n prefer nonstoichiometric (Sm1Mn1O5)n phases composed of nonmagnetic MnO4 tetrahedrons. When n ≧ 4, the clusters tend to develop as stoichiometric (Sm1Mn2O5)n species, including magnetic MnOn polyhedrons and Mn-Mn dimers, which contribute 3d-orbitals (dz2 and/or dx2-y2) around the Fermi levels. The different magnetic behaviors of nonstoichiometric and stoichiometric species originate from the distinct couplings of MnOn polyhedronal units, wherein Mn atoms experience different ligand fields and thus display different spin states. Such findings enable the tuning of electronic properties and potential applications in heterogeneous catalysis, electrochemical catalysis, and the related fields via engineering cluster size and stoichiometry.

Ab Initio Molecular Dynamics Simulations and GIPAW NMR Calculations of a Lithium Borate Glass Melt.

PubMed

Ohkubo, Takahiro; Tsuchida, Eiji; Takahashi, Takafumi; Iwadate, Yasuhiko

2016-04-14

The atomic structure of a molten 0.3Li2O-0.7B2O3 glass at 1250 K was investigated using ab initio molecular dynamics (AIMD) simulations. The gauge including projector augmented wave (GIPAW) method was then employed for computing the chemical shift and quadrupolar coupling constant of (11)B, (17)O, and (7)Li from 764 AIMD derived structures. The chemical shift and quadrupolar coupling constant distributions were directly estimated from the dynamical structure of the molten glass. (11)B NMR parameters of well-known structural units such as the three-coordinated ring, nonring, and four-coordinated tetrahedron were found to be in good agreement with the experimental results. In this study, more detailed classification of B units was presented based on the number of O species bonded to the B atoms. This highlights the limitations of (11)B NMR sensitivity for resolving (11)B local environment using the experimentally obtained spectra only. The (17)O NMR parameter distributions can theoretically resolve the bridging and nonbridging O atoms with different structural units such as nonring, single boroxol ring, and double boroxol ring. Slight but clear differences in the number of bridging O atoms surrounding Li that have not been reported experimentally were observed in the theoretically obtained (7)Li NMR parameters.

Mn{sub 0.95}I{sub 0.02}[PO{sub 3}(OH)] · 2H{sub 2}O phosphate–iodate, an inorganic analogue of phosphonates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Belokoneva, E. L., E-mail: elbel@geol.msu.ru; Dimitrova, O. V.; Volkov, A. S.

2015-09-15

The new Mn{sub 0.95}I{sub 0.02}[PO{sub 3}(OH)] · 2H{sub 2}O phosphate–iodate (space group Pnam = Pnma, D{sub 2h}{sup 16}) is obtained under hydrothermal conditions. The crystal structure is determined without preliminary knowledge of the chemical formula. The structure consists of layers of MnO{sub 6} octahedra connected with PO{sub 4} tetrahedra. Water molecules are located between the layers. [IO3]{sup –} groups having a typical umbrella-like coordination are statistically implanted in layers of MnO{sub 6} octahedra at a distance of 1.2 Å from Mn atoms. Their content in the crystal is minor. The structures of the phosphate–iodate coincides with the structures of phosphonatesmore » with consideration for the replacement of one (OH) vertex of the PO{sub 4} tetrahedron by the organic methyl radical CH{sub 3}. In the structures of phosphonates and earlier studied phosphates, identical layers are distinguished and the cause of the existence of two MDO varieties is established based on the analysis within the OD theory. Possible hybrid structures derived from the prototypes under consideration are predicted.« less

Self-Calibrating Surface Measuring Machine

NASA Astrophysics Data System (ADS)

Greenleaf, Allen H.

1983-04-01

A new kind of surface-measuring machine has been developed under government contract at Itek Optical Systems, a Division of Itek Corporation, to assist in the fabrication of large, highly aspheric optical elements. The machine uses four steerable distance-measuring interferometers at the corners of a tetrahedron to measure the positions of a retroreflective target placed at various locations against the surface being measured. Using four interferometers gives redundant information so that, from a set of measurement data, the dimensions of the machine as well as the coordinates of the measurement points can be determined. The machine is, therefore, self-calibrating and does not require a structure made to high accuracy. A wood-structured prototype of this machine was made whose key components are a simple form of air bearing steering mirror, a wide-angle cat's eye retroreflector used as the movable target, and tracking sensors and servos to provide automatic tracking of the cat's eye by the four laser beams. The data are taken and analyzed by computer. The output is given in terms of error relative to an equation of the desired surface. In tests of this machine, measurements of a 0.7 m diameter mirror blank have been made with an accuracy on the order of 0.2µm rms.

Integrated Design and Simulation of Tunable, Multi-State Structures Fabricated Monolithically with Multi-Material 3D Printing

PubMed Central

Chen, Tian; Mueller, Jochen; Shea, Kristina

2017-01-01

Multi-material 3D printing has created new opportunities for fabricating deployable structures. We design reversible, deployable structures that are fabricated flat, have defined load bearing capacity, and multiple, predictable activated geometries. These structures are designed with a hierarchical framework where the proposed bistable actuator serves as the base building block. The actuator is designed to maximise its stroke length, with the expansion ratio approaching one when serially connected. The activation force of the actuator is parameterised through its joint material and joint length. Simulation and experimental results show that the bistability triggering force can be tuned between 0.5 and 5.0 N. Incorporating this bistable actuator, the first group of hierarchical designs demonstrate the deployment of space frame structures with a tetrahedron module consisting of three active edges, each containing four serially connected actuators. The second group shows the design of flat structures that assume either positive or negative Gaussian curvature once activated. By flipping the initial configuration of the unit actuators, structures such as a dome and an enclosure are demonstrated. A modified Dynamic Relaxation method is used to simulate all possible geometries of the hierarchical structures. Measured geometries differ by less than 5% compared to simulation results. PMID:28361891

Uniform electron gases. III. Low-density gases on three-dimensional spheres.

PubMed

Agboola, Davids; Knol, Anneke L; Gill, Peter M W; Loos, Pierre-François

2015-08-28

By combining variational Monte Carlo (VMC) and complete-basis-set limit Hartree-Fock (HF) calculations, we have obtained near-exact correlation energies for low-density same-spin electrons on a three-dimensional sphere (3-sphere), i.e., the surface of a four-dimensional ball. In the VMC calculations, we compare the efficacies of two types of one-electron basis functions for these strongly correlated systems and analyze the energy convergence with respect to the quality of the Jastrow factor. The HF calculations employ spherical Gaussian functions (SGFs) which are the curved-space analogs of Cartesian Gaussian functions. At low densities, the electrons become relatively localized into Wigner crystals, and the natural SGF centers are found by solving the Thomson problem (i.e., the minimum-energy arrangement of n point charges) on the 3-sphere for various values of n. We have found 11 special values of n whose Thomson sites are equivalent. Three of these are the vertices of four-dimensional Platonic solids - the hyper-tetrahedron (n = 5), the hyper-octahedron (n = 8), and the 24-cell (n = 24) - and a fourth is a highly symmetric structure (n = 13) which has not previously been reported. By calculating the harmonic frequencies of the electrons around their equilibrium positions, we also find the first-order vibrational corrections to the Thomson energy.

Theoretical study of hydrogen storage in a truncated triangular pyramid molecule consisting of pyridine and benzene rings bridged by vinylene groups

NASA Astrophysics Data System (ADS)

Ishikawa, Shigeru; Nemoto, Tetsushi; Yamabe, Tokio

2018-06-01

Hydrogen storage in a truncated triangular pyramid molecule C33H21N3, which consists of three pyridine rings and one benzene ring bridged by six vinylene groups, is studied by quantum chemical methods. The molecule is derived by substituting three benzene rings in a truncated tetrahedron hydrocarbon C36H24 with pyridine rings. The optimized molecular structure under C 3v symmetry shows no imaginary vibrational modes at the B3LYP/cc-pVTZ level of theory. The hydrogen storage process is investigated based on the MP2/cc-pVTZ method. Like the structure before substitution, the C33H21N3 molecule has a cavity that stores a hydrogen molecule with a binding energy of - 140 meV. The Langmuir isotherm shows that this cavity can store hydrogen at higher temperatures and lower pressures than usual physisorption materials. The C33H21N3 molecule has a kinetic advantage over the C36H24 molecule because the former molecule has a lower barrier (+ 560 meV) for the hydrogen molecule entering the cavity compared with the latter molecule (+ 730 meV) owing to the lack of hydrogen atoms narrowing the opening.

New metal-organic polygons involving MM quadruple bonds: M8(O2CtBu)4(mu-SC4H2-3,4-{CO2}2)6 (M=Mo, W).

PubMed

Byrnes, Matthew J; Chisholm, Malcolm H; Patmore, Nathan J

2005-12-12

The reactions between M2(O2CtBu)4, where M=Mo or W, and thienyl-3,4-dicarboxylic acid (0.5-1.5 equiv) in toluene proceed via a series of detectable intermediates to the compounds M8(O2CtBu)4(mu-SC4H2-3,4-{CO2}2)6, which are isolated as air-sensitive yellow (M=Mo) or red (M=W) powders and show parent molecular ions in their mass spectra (MALDI). The structure of the molybdenum complex was determined by single-crystal X-ray crystallography and shown to contain an unusual M8 polygon involving four Mo2 quadruply bonded units linked via the agency of the six 3,4-thienylcarboxylate groups. The structure has crystallographically imposed S4 symmetry and may be described in terms of a highly distorted tetrahedron of Mo2 units or a bisphenoid in which two Mo2 units are linked by a thienyldicarboxylate such that intramolecular Mo2...O bonding is present, while the other thienylcarboxylate bridges merely serve to link these two [Mo2]...[Mo2] units together. The color of the compounds arises from intense M2 delta-to-thienyl pi transitions and, in THF, the complexes are redox-active and show four successive quasi-reversible oxidation waves. The [M8]+ radical cations, generated by one-electron oxidation with AgPF6, are shown to be valence-trapped (class II) by UV-vis-near-IR and electron paramagnetic resonance spectroscopy. These results are supported by the electronic structure calculations on model compounds M8(O2CH)4(mu-SC4H2-3,4-{CO}2)6 employing density functional theory that reveal only a small splitting of the M2 delta manifold via mixing with the 3,4-thienylcarboxylate pi system.

Major versus minor groove DNA binding of a bisarginylporphyrin hybrid molecule: A molecular mechanics investigation

NASA Astrophysics Data System (ADS)

Gresh, Nohad; Perrée-fauvet, Martine

1999-03-01

On the basis of theoretical computations, we have recently synthesised [Perrée-Fauvet, M. and Gresh, N., Tetrahedron Lett., 36 (1995) 4227] a bisarginyl conjugate of a tricationic porphyrin (BAP), designed to target, in the major groove of DNA, the d(GGC GCC)2 sequence which is part of the primary binding site of the HIV-1 retrovirus site [Wain-Hobson, S. et al., Cell, 40 (1985) 9]. In the theoretical model, the chromophore intercalates at the central d(CpG)2 step and each of the arginyl arms targets O6/N7belonging to guanine bases flanking the intercalation site. Recent IR and UV-visible spectroscopic studies have confirmed the essential features of these theoretical predictions [Mohammadi, S. et al., Biochemistry, 37 (1998) 6165]. In the present study, we compare the energies of competing intercalation modes of BAP to several double-stranded oligonucleotides, according to whether one, two or three N- methylpyridinium rings project into the major groove. Correspondingly, three minor groove binding modes were considered, the arginyl arms now targeting N3, O2 sites belonging to the purine or pyrimidine bases flanking the intercalation site. This investigation has shown that: (i) in both the major and minor grooves, the best-bound complexes have the three N-methylpyridinium rings in the groove opposite to that of the phenyl group bearing the arginyl arms; (ii) major groove binding is preferred over minor groove binding by a significant energy (29 kcal/mol); and (iii) the best-bound sequence in the major groove is d(GGC GCC)2 with two successive guanines upstream from the intercalation. On the other hand, due to the flexibility of the arginyl arms, other GC-rich sequences have close binding energies, two of them being less stable than it by less than 8 kcal/mol. These results serve as the basis for the design of derivatives of BAP with enhanced sequence selectivities in the major groove.

Electrical resistivity tomography applied to a complex lava dome: 2D and 3D models comparison

NASA Astrophysics Data System (ADS)

Portal, Angélie; Fargier, Yannick; Lénat, Jean-François; Labazuy, Philippe

2015-04-01

The study of volcanic domes growth (e.g. St. Helens, Unzen, Montserrat) shows that it is often characterized by a succession of extrusion phases, dome explosions and collapse events. Lava dome eruptive activity may last from days to decades. Therefore, their internal structure, at the end of the eruption, is complex and includes massive extrusions and lava lobes, talus and pyroclastic deposits as well as hydrothermal alteration. The electrical resistivity tomography (ERT) method, initially developed for environmental and engineering exploration, is now commonly used for volcano structure imaging. Because a large range of resistivity values is often observed in volcanic environments, the method is well suited to study the internal structure of volcanic edifices. We performed an ERT survey on an 11ka years old trachytic lava dome, the Puy de Dôme volcano (French Massif Central). The analysis of a recent high resolution DEM (LiDAR 0.5 m), as well as other geophysical data, strongly suggest that the Puy de Dôme is a composite dome. 11 ERT profiles have been carried out, both at the scale of the entire dome (base diameter of ~2 km and height of 400 m) on the one hand, and at a smaller scale on the summit part on the other hand. Each profile is composed of 64 electrodes. Three different electrode spacing have been used depending on the study area (35 m for the entire dome, 10 m and 5 m for its summit part). Some profiles were performed with half-length roll-along acquisitions, in order to keep a good trade-off between depth of investigation and resolution. Both Wenner-alpha and Wenner-Schlumberger protocols were used. 2-D models of the electrical resistivity distribution were computed using RES2DINV software. In order to constrain inversion models interpretation, the depth of investigation (DOI) method was applied to those results. It aims to compute a sensitivity index on inversion results, illustrating how the data influence the model and constraining models interpretation. Geometry and location of ERT profiles on the Puy de Dôme volcano allow to compute 3D inversion models of the electrical resistivity distribution with a new inversion code. This code uses tetrahedrons to discretize the 3D model and uses also a conventional Gauss-Newton inversion scheme combined to an Occam regularisation to process the data. It allows to take into account all the data information and prevents the construction of 3D artefacts present in conventional 2D inversion results. Inversion results show a strong electrical resistivity heterogeneity of the entire dome. Underlying volcanic edifices are clearly identified below the lava dome. Generally speaking, the flanks of the volcano show high resistivity values, and the summit part is more conductive but also very heterogeneous.

Metal binding mediated conformational change of XPA protein: a potential cytotoxic mechanism of nickel in the nucleotide excision repair

PubMed Central

Hu, Jianping; Hu, Ziheng; Zhang, Yan; Gou, Xiaojun; Mu, Ying; Wang, Lirong; Xie, Xiang-Qun

2017-01-01

Nucleotide excision repair (NER) is a pivotal life process for repairing DNA nucleotide mismatch caused by chemicals, metal ions, radiation, and other factors. As the initiation step of NER, the xeroderma pigmentosum complementation group A protein (XPA) recognizes damaged DNA molecules, and recruits the replication protein A (RPA), another important player in the NER process. The stability of the Zn2+-chelated Zn-finger domain of XPA center core portion (i.e., XPA98–210) is the foundation of its biological functionality, while the displacement of the Zn2+ by toxic metal ions (such as Ni2+, a known human carcinogen and allergen) may impair the effectiveness of NER and hence elevate the chance of carcinogenesis. In this study, we first calculated the force field parameters for the bonded model in the metal center of the XPA98–210 system, showing that the calculated results, including charges, bonds, angles etc., are congruent with previously reported results measured by spectrometry experiments and quantum chemistry computation. Then, comparative molecular dynamics simulations using these parameters revealed the changes in the conformation and motion mode of XPA98–210 Zn-finger after the substitution of Zn2+ by Ni2+. The results showed that Ni2+ dramatically disrupted the relative positions of the four Cys residues in the Zn-finger structure, forcing them to collapse from a tetrahedron into an almost planar structure. Finally, we acquired the binding mode of XPA98–210 with its ligands RPA70N and DNA based on molecular docking and structural alignment. We found that XPA98–210’s Zn-finger domain primarily binds to a V-shaped cleft in RPA70N, while the cationic band in its C-terminal subdomain participates in the recognition of damaged DNA. In addition, this article sheds light on the multi-component interaction pattern among XPA, DNA, and other NER-related proteins (i.e., RPA70N, RPA70A, RPA70B, RPA70C, RPA32, and RPA14) based on previously reported structural biology information. Thus, we derived a putative cytotoxic mechanism associated with the nickel ion, where the Ni2+ disrupts the conformation of the XPA Zn-finger, directly weakening its interaction with RPA70N, and thus lowering the effectiveness of the NER process. In sum, this work not only provides a theoretical insight into the multi-protein interactions involved in the NER process and potential cytotoxic mechanism associated with Ni2+ binding in XPA, but may also facilitate rational anti-cancer drug design based on the NER mechanism. PMID:27307058

Light Scattering Analysis of Irregularly Shaped Dust Particles: A Study Using 3-Dimensional Reconstructions from Focused Ion-Beam (FIB) Tomography and Q-Space Analysis

NASA Astrophysics Data System (ADS)

Ortiz-Montalvo, D. L.; Conny, J. M.

2017-12-01

We study the scattering properties of irregularly shaped ambient dust particles. The way in which they scatter and absorb light has implications for aerosol optical remote sensing and aerosol radiative forcing applications. However, understanding light scattering and absorption by non-spherical particles can be very challenging. We used focused ion-beam scanning electron microscopy and energy-dispersive x-ray spectroscopy (FIB-SEM-EDS) to reconstruct three-dimensional (3-D) configurations of dust particles collected from urban and Asian sources. The 3-D reconstructions were then used in a discrete dipole approximation method (DDA) to determine their scattering properties for a range of shapes, sizes, and refractive indices. Scattering properties where obtained using actual-shapes of the particles, as well as, (theoretical) equivalently-sized geometrical shapes like spheres, ellipsoids, cubes, rectangular prisms, and tetrahedrons. We use Q-space analysis to interpret the angular distribution of the scattered light obtained for each particle. Q-space analysis has been recently used to distinguish scattering by particles of different shapes, and it involves plotting the scattered intensity versus the scattering wave vector (q or qR) on a log-log scale, where q = 2ksin(θ/2), k = 2π/λ, and R = particle effective radius. Results from a limited number of particles show that when Q-space analysis is applied, common patterns appear that agree with previous Q-space studies done on ice crystals and other irregularly shaped particles. More specifically, we found similar Q-space regimes including a forward scattering regime of constant intensity when qR < 1, followed by the Guinier regime when qR ≈ 1, which is then followed by a complex power law regime with a -3 slope regime, a transition regime, and then a -4 slope regime. Currently, Q-space comparisons between actual- and geometric shapes are underway with the objective of determining which geometric shape best represents the angular distribution and magnitude of the scattered light. Current work also focuses on the effects of the imaginary part of the refractive index on the light scattering of our dust particles.

Dislocation imaging for orthopyroxene using an atom-resolved scanning transmission electron microscopy.

PubMed

Kumamoto, Akihito; Kogure, Toshihiro; Raimbourg, Hugues; Ikuhara, Yuichi

2014-11-01

Dislocations, one-dimensional lattice defects, appear as a microscopic phenomenon while they are formed in silicate minerals by macroscopic dynamics of the earth crust such as shear stress. To understand ductile deformation mechanisms of silicates, atomic structures of the dislocations have been examined using transmission electron microscopy (TEM). Among them, it has been proposed that {100}<001> primary slip system of orthopyroxene (Opx) is dissociated into partial dislocations, and a stacking fault with the clinopyroxene (Cpx) structure is formed between the dislocations. This model, however, has not been determined completely due to the complex structures of silicates. Scanning transmission electron microscopy (STEM) has a potential to determine the structure of dislocations with single-atomic column sensitivity, particularly by using high-angle annular dark field (HAADF) and annular bright field (ABF) imaging with a probing aberration corrector.[1] Furthermore, successive analyses from light microscopy to atom-resolved STEM have been achieved by focused ion beam (FIB) sampling techniques.[2] In this study, we examined dislocation arrays at a low-angle grain boundary of ∼1° rotation about the b-axis in natural deformed Opx using a simultaneous acquisition of HAADF/ABF (JEM-ARM200F, JEOL) equipped with 100 mm2 silicon drift detector (SDD) for energy dispersive X-ray spectroscopy (EDS). Figure 1 shows averaged STEM images viewed along the b- axis of Opx extracted from repeating units. HAADF provides the cation-site arrangement, and ABF distinguishes the difference of slightly rotated SiO4 tetrahedron around the a- axis. This is useful to distinguish the change of stacking sequence between the partial dislocations. Two types of stacking faults with Cpx and protopyroxene (Ppx) structures were identified between three partial dislocations. Furthermore, Ca accumulation in M2 (Fe) site around the stacking faults was detected by STEM-EDS. Interestingly, Ca is distributed not only in these stacking faults but also Opx matrix around the faults. jmicro;63/suppl_1/i17/DFU063F1F1DFU063F1Fig. 1. (a) HAADF and (b) ABF of Opx view of [010] direction with inset simulation images and models of its unit cell (a = 0.52, c = 1.83 nm). © The Author 2014. Published by Oxford University Press on behalf of The Japanese Society of Microscopy. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

System Characterizations and Optimized Reconstruction Methods for Novel X-ray Imaging Modalities

NASA Astrophysics Data System (ADS)

Guan, Huifeng

In the past decade there have been many new emerging X-ray based imaging technologies developed for different diagnostic purposes or imaging tasks. However, there exist one or more specific problems that prevent them from being effectively or efficiently employed. In this dissertation, four different novel X-ray based imaging technologies are discussed, including propagation-based phase-contrast (PB-XPC) tomosynthesis, differential X-ray phase-contrast tomography (D-XPCT), projection-based dual-energy computed radiography (DECR), and tetrahedron beam computed tomography (TBCT). System characteristics are analyzed or optimized reconstruction methods are proposed for these imaging modalities. In the first part, we investigated the unique properties of propagation-based phase-contrast imaging technique when combined with the X-ray tomosynthesis. Fourier slice theorem implies that the high frequency components collected in the tomosynthesis data can be more reliably reconstructed. It is observed that the fringes or boundary enhancement introduced by the phase-contrast effects can serve as an accurate indicator of the true depth position in the tomosynthesis in-plane image. In the second part, we derived a sub-space framework to reconstruct images from few-view D-XPCT data set. By introducing a proper mask, the high frequency contents of the image can be theoretically preserved in a certain region of interest. A two-step reconstruction strategy is developed to mitigate the risk of subtle structures being oversmoothed when the commonly used total-variation regularization is employed in the conventional iterative framework. In the thirt part, we proposed a practical method to improve the quantitative accuracy of the projection-based dual-energy material decomposition. It is demonstrated that applying a total-projection-length constraint along with the dual-energy measurements can achieve a stabilized numerical solution of the decomposition problem, thus overcoming the disadvantages of the conventional approach that was extremely sensitive to noise corruption. In the final part, we described the modified filtered backprojection and iterative image reconstruction algorithms specifically developed for TBCT. Special parallelization strategies are designed to facilitate the use of GPU computing, showing demonstrated capability of producing high quality reconstructed volumetric images with a super fast computational speed. For all the investigations mentioned above, both simulation and experimental studies have been conducted to demonstrate the feasibility and effectiveness of the proposed methodologies.

Bis(dicyclohexylselenophosphinyl)selenide, [Cy2P(Se)]2Se: Synthesis, molecular structure and application for self-assembly of a tetrahedral Cu(I) cluster

NASA Astrophysics Data System (ADS)

Artem'ev, Alexander V.; Doronina, Evgeniya P.; Bagryanskaya, Irina Yu; Klyba, Lyudmila V.

2018-05-01

The molecular structure of the selenides of [R2P(Se)]2Se type has been systematically studied on example of bis(dicyclohexylselenophosphinyl)selenide, [Cy2P(Se)]2Se. This selenide has been synthesized in 65% yield by oxidation of Cy2PH with elemental selenium in 1:2 M ratio. Its structure has been investigated by X-ray diffractometry (XRD), NMR, FT-IR and MALDI-TOF/MS techniques. In the solid, the Se1sbnd Psbnd Se2sbnd Psbnd Se3 chain of (Cy2P = Se)2Se molecule adopts a syn-anti conformation with the Se1sbnd Psbnd Se2sbnd P and Psbnd Se2sbnd Psbnd Se3 torsion angles of -179.64 (3)° and 4.69 (4)°. The vibrational band assignments, performing at B3LYP/6-311++G (d,p) theory level, are in a good agreement with the experimental FT-IR frequencies. The synthetic utility of the prepared selenide has been exemplified by its reaction with CuCl2 resulted in the formation of [Cu4(Se2PCy2)4] cluster in 53% yield. The structure of latter is formed by a Cu4 tetrahedron, wherein each triangular face is bridged by a [Se2PCy2] ligand in a trimetallic triconnective (μ2, μ1) pattern.

Biochemical characterization of the purple form of Marinobacter hydrocarbonoclasticus nitrous oxide reductase

PubMed Central

Dell'Acqua, Simone; Pauleta, Sofia R.; Moura, José J. G.; Moura, Isabel

2012-01-01

Nitrous oxide reductase (N2OR) catalyses the final step of the denitrification pathway—the reduction of nitrous oxide to nitrogen. The catalytic centre (CuZ) is a unique tetranuclear copper centre bridged by inorganic sulphur in a tetrahedron arrangement that can have different oxidation states. Previously, Marinobacter hydrocarbonoclasticus N2OR was isolated with the CuZ centre as CuZ*, in the [1Cu2+ : 3Cu+] redox state, which is redox inert and requires prolonged incubation under reductive conditions to be activated. In this work, we report, for the first time, the isolation of N2OR from M. hydrocarbonoclasticus in the ‘purple’ form, in which the CuZ centre is in the oxidized [2Cu2+ : 2Cu+] redox state and is redox active. This form of the enzyme was isolated in the presence of oxygen from a microaerobic culture in the presence of nitrate and also from a strictly anaerobic culture. The purple form of the enzyme was biochemically characterized and was shown to be a redox active species, although it is still catalytically non-competent, as its specific activity is lower than that of the activated fully reduced enzyme and comparable with that of the enzyme with the CuZ centre in either the [1Cu2+ : 3Cu+] redox state or in the redox inactive CuZ* state. PMID:22451106

Crystal structure of diaphorin methanol monosolvate isolated from Diaphorina citri Kuwayama, the insect vector of citrus greening disease.

PubMed

Szebenyi, D Marian; Kriksunov, Irina; Howe, Kevin J; Ramsey, John S; Hall, David G; Heck, Michelle L; Krasnoff, Stuart B

2018-04-01

The title compound C 22 H 39 NO 9 ·CH 3 OH [systematic name: ( S )- N -(( S )-{(2 S ,4 R ,6 R )-6-[( S )-2,3-di-hydroxy-prop-yl]-4-hy-droxy-5,5-di-methyl-tetra-hydro-2 H -pyran-2-yl}(hy-droxy)meth-yl)-2-hy-droxy-2-[(2 R ,5 R ,6 R )-2-meth-oxy-5,6-dimeth-yl-4-methyl-ene-tetra-hydro-2 H -pyran-2-yl]acetamide methanol monosolvate], was isolated from the Asian citrus psyllid, Diaphorina citri Kuwayama, and crystallizes in the space group P 2 1 . ' Candidatus Profftella armatura' a bacterial endosymbiont of D. citri , biosynthesizes diaphorin, which is a hybrid polyketide-nonribosomal peptide comprising two highly substituted tetra-hydro-pyran rings joined by an N -acyl aminal bridge [Nakabachi et al. (2013 ▸). Curr. Biol. 23 , 1478-1484]. The crystal structure of the title compound establishes the complete relative configuration of diaphorin, which agrees at all nine chiral centers with the structure of the methanol monosolvate of the di- p -bromo-benzoate derivative of pederin, a biogenically related compound whose crystal structure was reported previously [Furusaki et al. (1968 ▸). Tetra-hedron Lett. 9 , 6301-6304]. Thus, the absolute configuration of diaphorin is proposed by analogy to that of pederin.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kandlakunta, P; Pham, R; Zhang, T

Purpose: To develop and characterize a high brightness multiple-pixel thermionic emission x-ray (MPTEX) source. Methods: Multiple-pixel x-ray sources allow for designs of novel x-ray imaging techniques, such as fixed gantry CT, digital tomosynthesis, tetrahedron beam computed tomography, etc. We are developing a high-brightness multiple-pixel thermionic emission x-ray (MPTEX) source based on oxide coated cathodes. Oxide cathode is chosen as the electron source due to its high emission current density and low operating temperature. A MPTEX prototype has been developed which may contain up to 41 micro-rectangular oxide cathodes in 4 mm pixel spacing. Electronics hardware was developed for source controlmore » and switching. The cathode emission current was evaluated and x-ray measurements were performed to estimate the focal spot size. Results: The oxide cathodes were able to produce ∼110 mA cathode current in pulse mode which corresponds to an emission current density of 0.55 A/cm{sup 2}. The maximum kVp of the MPTEX prototype currently is limited to 100 kV due to the rating of high voltage feedthrough. Preliminary x-ray measurements estimated the focal spot size as 1.5 × 1.3 mm{sup 2}. Conclusion: A MPTEX source was developed with thermionic oxide coated cathodes and preliminary source characterization was successfully performed. The MPTEX source is able to produce an array of high brightness x-ray beams with a fast switching speed.« less

Conjunction Assessment Techniques and Operational Results from the Magnetospheric Multiscale Mission

NASA Technical Reports Server (NTRS)

Williams, Trevor; Carpenter, Russell; Farahmand, Mitra; Ottenstein, Neil; Demoret, Michael; Godine, Dominic

2017-01-01

This paper will describe the results that have been obtained to date during the MMS mission concerning conjunction assessment. MMS navigation makes use of a weak-signal GPS-based system: this allows signals to be received even when MMS is flying above the GPS orbits, producing a highly accurate determination of the four MMS orbits. This data is downlinked to the MMS Mission Operations Center (MOC) and used by the Flight Dynamics Operations Area (FDOA) for both maneuver design and conjunction assessment. The MMS fly in tetrahedron formations around apogee, in order to collect simultaneous particles and fields science data. The original plan was to fly tetrahedra between 10 and 160 km in size; however, after Phase 1a of the mission, the science team requested that smaller sizes be flown if feasible. After analysis (to be detailed in a companion paper), a new minimum size of 7 km was decided upon. Flying at this reduced scale size makes conjunction assessment between the MMS spacecraft even more important: the methods that are used by the MMS FDOA to address this problem will be described in the paper, and a summary given of the previous analyses that went into the development of these techniques. Details will also be given of operational experiences to date. Finally, two CA mitigation maneuver types that have been designed (but never yet required to actually be performed) will also be outlined.

Syntheses, structures, and physical properties of CsRE(2)Ag(3)Te(5) (RE = Pr, Nd, Sm, Gd-Er) and RbR(2)Ag(3)Te(5) (RE = Sm, Gd-Dy).

PubMed

Meng, Chang-Yu; Chen, Hong; Wang, Peng

2014-07-07

A new series of quaternary CsRE2Ag3Te5 (RE = Pr, Nd, Sm, Gd-Er) and RbRE2Ag3Te5 (RE = Sm, Gd-Dy), which have been synthesized from the elemental mixtures in ACl flux (A = Rb, Cs) and crystallized in the orthorhombic space group Cmcm, with a = 4.620(2)-4.504(2) Å, b = 16.232(8)-16.027(8) Å, c = 18.84(1)-18.32(2) and Z = 4, are isostructural to RbSm2Ag3Se5. These isostructural ARE2Ag3Te5 feature a three-dimensional tunnel framework constructed by ionically bound RETe6 octahedron and covalently bound AgTe4 tetrahedron in which tunnels are filled by A. Typical semiconducting behavior is revealed by the electrical conductivity, Seebeck coefficient, optical band gap measurement, and the theoretical calculations. The undoped sintered polycrystalline pellets of CsRE2Ag3Te5 (containing 1.1-1.7% CsCl impurity) show very low electrical conductivity (σr.t. = 0.5-2.4 S/cm), very low thermal conductivity (kr,t = 0.66-0.53 W/(m·K)), and moderate Seebeck coefficient (160-200 μV/K at 700 K).

On the estimation of the current density in space plasmas: Multi- versus single-point techniques

NASA Astrophysics Data System (ADS)

Perri, Silvia; Valentini, Francesco; Sorriso-Valvo, Luca; Reda, Antonio; Malara, Francesco

2017-06-01

Thanks to multi-spacecraft mission, it has recently been possible to directly estimate the current density in space plasmas, by using magnetic field time series from four satellites flying in a quasi perfect tetrahedron configuration. The technique developed, commonly called ;curlometer; permits a good estimation of the current density when the magnetic field time series vary linearly in space. This approximation is generally valid for small spacecraft separation. The recent space missions Cluster and Magnetospheric Multiscale (MMS) have provided high resolution measurements with inter-spacecraft separation up to 100 km and 10 km, respectively. The former scale corresponds to the proton gyroradius/ion skin depth in ;typical; solar wind conditions, while the latter to sub-proton scale. However, some works have highlighted an underestimation of the current density via the curlometer technique with respect to the current computed directly from the velocity distribution functions, measured at sub-proton scales resolution with MMS. In this paper we explore the limit of the curlometer technique studying synthetic data sets associated to a cluster of four artificial satellites allowed to fly in a static turbulent field, spanning a wide range of relative separation. This study tries to address the relative importance of measuring plasma moments at very high resolution from a single spacecraft with respect to the multi-spacecraft missions in the current density evaluation.

Structural and photoluminescence behavior of thermally stable Eu3+activated CaWO4 nanophosphors via Li+ incorporation

NASA Astrophysics Data System (ADS)

Ramakrishna, P. V.; Lakshmana Rao, T.; Singh, Arvind; Benarji, B.; Dash, S.

2017-12-01

We have studied the structural and photo physical analogue of Eu3+ activated CaWO4 nanophosphors via Lithium (Li+ = 2, 5 7 and 10 at.%) ion incorporation. As-prepared (APS) samples were annealed at 900 °C to eliminate unwanted organic moieties present in the sample and to improve crystallinity. The samples are characterized employing X-ray diffraction (XRD), Fourier transform IR spectroscopy (FTIR), UV-VIS spectroscopy, photoluminescence studies and lifetime decay studies. FTIR features an absorption band at ∼832 cm-1, which correspond to its antisymmetric vibrations into Osbnd Wsbnd O band in the WO42- tetrahedron. CaWO4 having the scheelite type structure with C4h point group and I41/a space group. The surface morphology of the samples are studied with Scanning Electron Microscopy (SEM). Lithium Co-doped CaWO4:Eu3+ nanoparticles show red luminescence because of strong host contribution and different energy transfer rates from host to Eu3+ ions under 266 nm excitations. Lithium ion enhances the crystallinity and radiative transition rate thus results in higher emissive property. Calculated CIE co-ordinates of these Li+ doped 900 °C annealed samples under 266 nm excitation is x = 0.65 & y = 0.34, which are closer to the standard of NTSC (x = 0.67 & y = 0.33). This material may be potential candidates for white light emitting diodes.

Structural, electronic, and vibrational properties of high-density amorphous silicon: a first-principles molecular-dynamics study.

PubMed

Morishita, Tetsuya

2009-05-21

We report a first-principles study of the structural, electronic, and dynamical properties of high-density amorphous (HDA) silicon, which was found to be formed by pressurizing low-density amorphous (LDA) silicon (a normal amorphous Si) [T. Morishita, Phys. Rev. Lett. 93, 055503 (2004); P. F. McMillan, M. Wilson, D. Daisenberger, and D. Machon, Nature Mater. 4, 680 (2005)]. Striking structural differences between HDA and LDA are revealed. The LDA structure holds a tetrahedral network, while the HDA structure contains a highly distorted tetrahedral network. The fifth neighboring atom in HDA tends to be located at an interstitial position of a distorted tetrahedron composed of the first four neighboring atoms. Consequently, the coordination number of HDA is calculated to be approximately 5 unlike that of LDA. The electronic density of state (EDOS) shows that HDA is metallic, which is consistent with a recent experimental measurement of the electronic resistance of HDA Si. We find from local EDOS that highly distorted tetrahedral configurations enhance the metallic nature of HDA. The vibrational density of state (VDOS) also reflects the structural differences between HDA and LDA. Some of the characteristic vibrational modes of LDA are dematerialized in HDA, indicating the degradation of covalent bonds. The overall profile of the VDOS for HDA is found to be an intermediate between that for LDA and liquid Si under pressure (high-density liquid Si).

Highly sensitive surface plasmon resonance biosensor for the detection of HIV-related DNA based on dynamic and structural DNA nanodevices.

PubMed

Diao, Wei; Tang, Min; Ding, Shijia; Li, Xinmin; Cheng, Wenbin; Mo, Fei; Yan, Xiaoyu; Ma, Hongmin; Yan, Yurong

2018-02-15

Early detection, diagnosis and treatment of human immune deficiency virus (HIV) infection is the key to reduce acquired immunodeficiency syndrome (AIDS) mortality. In our research, an innovative surface plasmon resonance (SPR) biosensing strategy has been developed for highly sensitive detection of HIV-related DNA based on entropy-driven strand displacement reactions (ESDRs) and double-layer DNA tetrahedrons (DDTs). ESDRs as enzyme-free and label-free signal amplification circuit can be specifically triggered by target DNA, leading to the cyclic utilization of target DNA and the formation of plentiful double-stranded DNA (dsDNA) products. Subsequently, the dsDNA products bind to the immobilized hairpin capture probes and further combine with DDTs nanostructures. Due to the high efficiency of ESDRs and large molecular weight of DDTs, the SPR response signal was enhanced dramatically. The proposed SPR biosensor could detect target DNA sensitively and specifically in a linear range from 1pM to 150nM with a detection limit of 48fM. In addition, the whole detecting process can be accomplished in 60min with high accuracy and duplicability. In particular, the developed SPR biosensor was successfully used to analyze target DNA in complex biological sample, indicating that the developed strategy is promising for rapid and early clinical diagnosis of HIV infection. Copyright © 2017 Elsevier B.V. All rights reserved.

Uniform electron gases. III. Low-density gases on three-dimensional spheres

DOE Office of Scientific and Technical Information (OSTI.GOV)

Agboola, Davids; Knol, Anneke L.; Gill, Peter M. W., E-mail: peter.gill@anu.edu.au

2015-08-28

By combining variational Monte Carlo (VMC) and complete-basis-set limit Hartree-Fock (HF) calculations, we have obtained near-exact correlation energies for low-density same-spin electrons on a three-dimensional sphere (3-sphere), i.e., the surface of a four-dimensional ball. In the VMC calculations, we compare the efficacies of two types of one-electron basis functions for these strongly correlated systems and analyze the energy convergence with respect to the quality of the Jastrow factor. The HF calculations employ spherical Gaussian functions (SGFs) which are the curved-space analogs of Cartesian Gaussian functions. At low densities, the electrons become relatively localized into Wigner crystals, and the natural SGFmore » centers are found by solving the Thomson problem (i.e., the minimum-energy arrangement of n point charges) on the 3-sphere for various values of n. We have found 11 special values of n whose Thomson sites are equivalent. Three of these are the vertices of four-dimensional Platonic solids — the hyper-tetrahedron (n = 5), the hyper-octahedron (n = 8), and the 24-cell (n = 24) — and a fourth is a highly symmetric structure (n = 13) which has not previously been reported. By calculating the harmonic frequencies of the electrons around their equilibrium positions, we also find the first-order vibrational corrections to the Thomson energy.« less

Hole doping and pressure effects on the II-II-V-based diluted magnetic semiconductor ( B a 1 - x K x ) ( Z n 1 - y M n y ) 2 A s 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sun, F.; Zhao, G. Q.; Escanhoela, Jr., C. A.

We investigate doping- and pressure-induced changes in the electronic state of Mn 3d and As 4p orbitals in II-II-V based diluted magnetic semiconductor (Ba 1-x,K x)(Zn 1-y,Mn y) 2As 2 to shed light into the mechanism of indirect exchange interactions leading to high ferromagnetic ordering temperature (T c = 230 K in optimally doped samples). A suite of x-ray spectroscopy experiments (emission, absorption and dichroism) show that the emergence, and further enhancement of ferromagnetic interactions with increased hole doping into the As 4p band is accompanied by a decrease in local 3d spin density at Mn sites. This is amore » result of increasing Mn 3d - As 4p hybridization with hole doping which enhances indirect exchange interactions between Mn dopants and gives rise to induced magnetic polarization in As 4p states. On the contrary, application of pressure suppresses exchange interactions. While Mn Kβ emission spectra show a weak response of 3d state to pressure, clear As 4p band broadening (hole delocalization) is observed under pressure ultimately leading to loss of ferromagnetism concomitant with a semiconductor to metal transition. The pressure response of As 4p and Mn 3d states is intimately connected with the evolution of the As-As interlayer distance and the geometry of the MnAs 4 tetrahedral units, which we probed with X-ray diffraction. Our results indicate that hole doping increases the degree of covalency between the anion (As) p states and cation (Mn) d states in the MnA s4 tetrahedron, a crucial ingredient to promote indirect exchange interactions between Mn dopants and high T c ferromagnetism. As a result, the instability of ferromagnetism and semiconducting state against pressure is mainly dictated by delocalization of anion p states.« less

Hole doping and pressure effects on the II-II-V-based diluted magnetic semiconductor ( B a 1 - x K x ) ( Z n 1 - y M n y ) 2 A s 2

DOE PAGES

Sun, F.; Zhao, G. Q.; Escanhoela, Jr., C. A.; ...

2017-03-13

We investigate doping- and pressure-induced changes in the electronic state of Mn 3d and As 4p orbitals in II-II-V based diluted magnetic semiconductor (Ba 1-x,K x)(Zn 1-y,Mn y) 2As 2 to shed light into the mechanism of indirect exchange interactions leading to high ferromagnetic ordering temperature (T c = 230 K in optimally doped samples). A suite of x-ray spectroscopy experiments (emission, absorption and dichroism) show that the emergence, and further enhancement of ferromagnetic interactions with increased hole doping into the As 4p band is accompanied by a decrease in local 3d spin density at Mn sites. This is amore » result of increasing Mn 3d - As 4p hybridization with hole doping which enhances indirect exchange interactions between Mn dopants and gives rise to induced magnetic polarization in As 4p states. On the contrary, application of pressure suppresses exchange interactions. While Mn Kβ emission spectra show a weak response of 3d state to pressure, clear As 4p band broadening (hole delocalization) is observed under pressure ultimately leading to loss of ferromagnetism concomitant with a semiconductor to metal transition. The pressure response of As 4p and Mn 3d states is intimately connected with the evolution of the As-As interlayer distance and the geometry of the MnAs 4 tetrahedral units, which we probed with X-ray diffraction. Our results indicate that hole doping increases the degree of covalency between the anion (As) p states and cation (Mn) d states in the MnA s4 tetrahedron, a crucial ingredient to promote indirect exchange interactions between Mn dopants and high T c ferromagnetism. As a result, the instability of ferromagnetism and semiconducting state against pressure is mainly dictated by delocalization of anion p states.« less

Hole doping and pressure effects on the II-II-V-based diluted magnetic semiconductor (B a1 -xKx ) (Zn1-yM ny ) 2A s2

NASA Astrophysics Data System (ADS)

Sun, F.; Zhao, G. Q.; Escanhoela, C. A.; Chen, B. J.; Kou, R. H.; Wang, Y. G.; Xiao, Y. M.; Chow, P.; Mao, H. K.; Haskel, D.; Yang, W. G.; Jin, C. Q.

2017-03-01

We investigate doping- and pressure-induced changes in the electronic state of Mn 3 d and As 4 p orbitals in II-II-V-based diluted magnetic semiconductor (B a1 -xKx ) (Zn1-yM ny ) 2A s2 to shed light into the mechanism of indirect exchange interactions leading to high ferromagnetic ordering temperature (T c =230 K in optimally doped samples). A suite of x-ray spectroscopy experiments (emission, absorption, and dichroism) show that the emergence and further enhancement of ferromagnetic interactions with increased hole doping into the As 4 p band is accompanied by a decrease in local 3 d spin density at Mn sites. This is a result of increasing Mn 3 d -As 4 p hybridization with hole doping, which enhances indirect exchange interactions between Mn dopants and gives rise to induced magnetic polarization in As 4 p states. On the contrary, application of pressure suppresses exchange interactions. While Mn K β emission spectra show a weak response of 3 d states to pressure, clear As 4 p band broadening (hole delocalization) is observed under pressure, ultimately leading to loss of ferromagnetism concomitant with a semiconductor to metal transition. The pressure response of As 4 p and Mn 3 d states is intimately connected with the evolution of the As-As interlayer distance and the geometry of the MnA s4 tetrahedral units, which we probed with x-ray diffraction. Our results indicate that hole doping increases the degree of covalency between the anion (As) p states and cation (Mn) d states in the MnA s4 tetrahedron, a crucial ingredient to promote indirect exchange interactions between Mn dopants and high T c ferromagnetism. The instability of ferromagnetism and semiconducting states against pressure is mainly dictated by delocalization of anion p states.

Electrical conduction studies in ferric-doped KHSO 4 single crystals

NASA Astrophysics Data System (ADS)

Sharon, M.; Kalia, A. K.

1980-03-01

Direct-current conductivity of ferric-doped (138, 267, and 490 ppm) single crystals of KHSO 4 has been studied. The mechanism for the dc conduction process is discussed. It is observed that the ferric ion forms a (Fe 3+-two vacancies) complex and the enthaply for its formation is 0.09 ± 0.01 eV. It is proposed that each ferric ion removes two protons from each HSO 4 dimer. The conductivity plot shows the presence of intrinsic and extrinsic regions. It is proposed that in the intrinsic region the dimer of HSO -4 breaks reversibly to form a long-chain monomer-type structure. The conductivity in the KHSO 4 crystal is proposed to be controlled by the rotation of HSO -4 tetrahedra along the axis which contains no hydrogen atom. Isotherm calculation for the trivalent-doped system is applied to this crystal and the results are compared with Co 2+-doped KHSO 4 crystal. The distribution coefficient of ferric ion in the KHSO 4 single crystal is calculated to be 4.5 × 10 -1. Ferric ion causes tapering in the crystal growth habit of KHSO 4 and it is believed to be due to the presence of (Fe 3+-two vacancies) complex. The enthalpy values for the various other processes are as follows: enthalpy for the breakage of HSO -4 dimer ( Hi) = 1.28 ± 0.01 eV; enthalpy for the rotation of HSO -4 tetrahedron ( Hm) = 0.58 ± 0.01 eV.

Chemical Trends in Solid Alkali Pertechnetates.

PubMed

Weaver, Jamie; Soderquist, Chuck Z; Washton, Nancy M; Lipton, Andrew S; Gassman, Paul L; Lukens, Wayne W; Kruger, Albert A; Wall, Nathalie A; McCloy, John S

2017-03-06

Insight into the solid-state chemistry of pure technetium-99 ( 99 Tc) oxides is required in the development of a robust immobilization and disposal system for nuclear waste stemming from the radiopharmaceutical industry, from the production of nuclear weapons, and from spent nuclear fuel. However, because of its radiotoxicity and the subsequent requirement of special facilities and handling procedures for research, only a few studies have been completed, many of which are over 20 years old. In this study, we report the synthesis of pure alkali pertechnetates (sodium, potassium, rubidium, and cesium) and analysis of these compounds by Raman spectroscopy, X-ray absorption spectroscopy (XANES and EXAFS), solid-state nuclear magnetic resonance (static and magic angle spinning), and neutron diffraction. The structures and spectral signatures of these compounds will aid in refining the understanding of 99 Tc incorporation into and release from nuclear waste glasses. NaTcO 4 shows aspects of the relatively higher electronegativity of the Na atom, resulting in large distortions of the pertechnetate tetrahedron and deshielding of the 99 Tc nucleus relative to the aqueous TcO 4 - . At the other extreme, the large Cs and Rb atoms interact only weakly with the pertechnetate, have closer to perfect tetrahedral symmetry at the Tc atom, and have very similar vibrational spectra, even though the crystal structure of CsTcO 4 is orthorhombic while that of RbTcO 4 is tetragonal. Further trends are observed in the cell volume and quadrupolar coupling constant.

Chemical Trends in Solid Alkali Pertechnetates

DOE PAGES

Weaver, Jamie; Soderquist, Chuck Z.; Washton, Nancy M.; ...

2017-02-21

Insight into the solid-state chemistry of pure technetium-99 ( 99Tc) oxides is required in the development of a robust immobilization and disposal system for nuclear waste stemming from the radiopharmaceutical industry, from the production of nuclear weapons, and from spent nuclear fuel. However, because of its radiotoxicity and the subsequent requirement of special facilities and handling procedures for research, only a few studies have been completed, many of which are over 20 years old. In this study, we report the synthesis of pure alkali pertechnetates (sodium, potassium, rubidium, and cesium) and analysis of these compounds by Raman spectroscopy, X-ray absorptionmore » spectroscopy (XANES and EXAFS), solid-state nuclear magnetic resonance (static and magic angle spinning), and neutron diffraction. The structures and spectral signatures of these compounds will aid in refining the understanding of 99Tc incorporation into and release from nuclear waste glasses. NaTcO 4 shows aspects of the relatively higher electronegativity of the Na atom, resulting in large distortions of the pertechnetate tetrahedron and deshielding of the 99Tc nucleus relative to the aqueous TcO 4 –. At the other extreme, the large Cs and Rb atoms interact only weakly with the pertechnetate, have closer to perfect tetrahedral symmetry at the Tc atom, and have very similar vibrational spectra, even though the crystal structure of CsTcO 4 is orthorhombic while that of RbTcO 4 is tetragonal. Further trends are observed in the cell volume and quadrupolar coupling constant.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Weaver, Jamie; Soderquist, Chuck Z.; Washton, Nancy M.

Insight into the solid-state chemistry of pure technetium-99 ( 99Tc) oxides is required in the development of a robust immobilization and disposal system for nuclear waste stemming from the radiopharmaceutical industry, from the production of nuclear weapons, and from spent nuclear fuel. However, because of its radiotoxicity and the subsequent requirement of special facilities and handling procedures for research, only a few studies have been completed, many of which are over 20 years old. In this study, we report the synthesis of pure alkali pertechnetates (sodium, potassium, rubidium, and cesium) and analysis of these compounds by Raman spectroscopy, X-ray absorptionmore » spectroscopy (XANES and EXAFS), solid-state nuclear magnetic resonance (static and magic angle spinning), and neutron diffraction. The structures and spectral signatures of these compounds will aid in refining the understanding of 99Tc incorporation into and release from nuclear waste glasses. NaTcO 4 shows aspects of the relatively higher electronegativity of the Na atom, resulting in large distortions of the pertechnetate tetrahedron and deshielding of the 99Tc nucleus relative to the aqueous TcO 4 –. At the other extreme, the large Cs and Rb atoms interact only weakly with the pertechnetate, have closer to perfect tetrahedral symmetry at the Tc atom, and have very similar vibrational spectra, even though the crystal structure of CsTcO 4 is orthorhombic while that of RbTcO 4 is tetragonal. Further trends are observed in the cell volume and quadrupolar coupling constant.« less

Quantification of the relative contribution of the different right ventricular wall motion components to right ventricular ejection fraction: the ReVISION method.

PubMed

Lakatos, Bálint; Tősér, Zoltán; Tokodi, Márton; Doronina, Alexandra; Kosztin, Annamária; Muraru, Denisa; Badano, Luigi P; Kovács, Attila; Merkely, Béla

2017-03-27

Three major mechanisms contribute to right ventricular (RV) pump function: (i) shortening of the longitudinal axis with traction of the tricuspid annulus towards the apex; (ii) inward movement of the RV free wall; (iii) bulging of the interventricular septum into the RV and stretching the free wall over the septum. The relative contribution of the aforementioned mechanisms to RV pump function may change in different pathological conditions.Our aim was to develop a custom method to separately assess the extent of longitudinal, radial and anteroposterior displacement of the RV walls and to quantify their relative contribution to global RV ejection fraction using 3D data sets obtained by echocardiography.Accordingly, we decomposed the movement of the exported RV beutel wall in a vertex based manner. The volumes of the beutels accounting for the RV wall motion in only one direction (either longitudinal, radial, or anteroposterior) were calculated at each time frame using the signed tetrahedron method. Then, the relative contribution of the RV wall motion along the three different directions to global RV ejection fraction was calculated either as the ratio of the given direction's ejection fraction to global ejection fraction and as the frame-by-frame RV volume change (∆V/∆t) along the three motion directions.The ReVISION (Right VentrIcular Separate wall motIon quantificatiON) method may contribute to a better understanding of the pathophysiology of RV mechanical adaptations to different loading conditions and diseases.

Fourth class of convex equilateral polyhedron with polyhedral symmetry related to fullerenes and viruses

PubMed Central

Schein, Stan; Gayed, James Maurice

2014-01-01

The three known classes of convex polyhedron with equal edge lengths and polyhedral symmetry––tetrahedral, octahedral, and icosahedral––are the 5 Platonic polyhedra, the 13 Archimedean polyhedra––including the truncated icosahedron or soccer ball––and the 2 rhombic polyhedra reported by Johannes Kepler in 1611. (Some carbon fullerenes, inorganic cages, icosahedral viruses, geodesic structures, and protein complexes resemble these fundamental shapes.) Here we add a fourth class, “Goldberg polyhedra,” which are also convex and equilateral. We begin by decorating each of the triangular facets of a tetrahedron, an octahedron, or an icosahedron with the T vertices and connecting edges of a “Goldberg triangle.” We obtain the unique set of internal angles in each planar face of each polyhedron by solving a system of n equations and n variables, where the equations set the dihedral angle discrepancy about different types of edge to zero, and the variables are a subset of the internal angles in 6gons. Like the faces in Kepler’s rhombic polyhedra, the 6gon faces in Goldberg polyhedra are equilateral and planar but not equiangular. We show that there is just a single tetrahedral Goldberg polyhedron, a single octahedral one, and a systematic, countable infinity of icosahedral ones, one for each Goldberg triangle. Unlike carbon fullerenes and faceted viruses, the icosahedral Goldberg polyhedra are nearly spherical. The reasoning and techniques presented here will enable discovery of still more classes of convex equilateral polyhedra with polyhedral symmetry. PMID:24516137

Fourth class of convex equilateral polyhedron with polyhedral symmetry related to fullerenes and viruses.

PubMed

Schein, Stan; Gayed, James Maurice

2014-02-25

The three known classes of convex polyhedron with equal edge lengths and polyhedral symmetry--tetrahedral, octahedral, and icosahedral--are the 5 Platonic polyhedra, the 13 Archimedean polyhedra--including the truncated icosahedron or soccer ball--and the 2 rhombic polyhedra reported by Johannes Kepler in 1611. (Some carbon fullerenes, inorganic cages, icosahedral viruses, geodesic structures, and protein complexes resemble these fundamental shapes.) Here we add a fourth class, "Goldberg polyhedra," which are also convex and equilateral. We begin by decorating each of the triangular facets of a tetrahedron, an octahedron, or an icosahedron with the T vertices and connecting edges of a "Goldberg triangle." We obtain the unique set of internal angles in each planar face of each polyhedron by solving a system of n equations and n variables, where the equations set the dihedral angle discrepancy about different types of edge to zero, and the variables are a subset of the internal angles in 6gons. Like the faces in Kepler's rhombic polyhedra, the 6gon faces in Goldberg polyhedra are equilateral and planar but not equiangular. We show that there is just a single tetrahedral Goldberg polyhedron, a single octahedral one, and a systematic, countable infinity of icosahedral ones, one for each Goldberg triangle. Unlike carbon fullerenes and faceted viruses, the icosahedral Goldberg polyhedra are nearly spherical. The reasoning and techniques presented here will enable discovery of still more classes of convex equilateral polyhedra with polyhedral symmetry.

A direct examination of the dynamics of dipolarization fronts using MMS

NASA Astrophysics Data System (ADS)

Yao, Z. H.; Rae, I. J.; Guo, R. L.; Fazakerley, A. N.; Owen, C. J.; Nakamura, R.; Baumjohann, W.; Watt, C. E. J.; Hwang, K. J.; Giles, B. L.; Russell, C. T.; Torbert, R. B.; Varsani, A.; Fu, H. S.; Shi, Q. Q.; Zhang, X.-J.

2017-04-01

Energy conversion on the dipolarization fronts (DFs) has attracted much research attention through the suggestion that intense current densities associated with DFs can modify the more global magnetotail current system. The current structures associated with a DF are at the scale of one to a few ion gyroradii, and their duration is comparable to a spacecraft's spin period. Hence, it is crucial to understand the physical mechanisms of DFs with measurements at a timescale shorter than a spin period. We present a case study whereby we use measurements from the Magnetospheric Multiscale (MMS) Mission, which provides full 3-D particle distributions with a cadence much shorter than a spin period. We provide a cross validation amongst the current density calculations and examine the assumptions that have been adopted in previous literature using the advantages of MMS mission (i.e., small-scale tetrahedron and high temporal resolution). We also provide a cross validation on the terms in the generalized Ohm's law using these advantageous measurements. Our results clearly show that the majority of the currents on the DF are contributed by both ion and electron diamagnetic drifts. Our analysis also implies that the ion frozen-in condition does not hold on the DF, while electron frozen-in condition likely holds. The new experimental capabilities allow us to accurately calculate Joule heating within the DF, which shows that plasma energy is being converted to magnetic energy in our event.

The FINUT healthy lifestyles guide: Beyond the food pyramid.

PubMed

Gil, Angel; Ruiz-Lopez, Maria Dolores; Fernandez-Gonzalez, Miguel; Martinez de Victoria, Emilio

2014-05-01

The WHO has proposed that health be promoted and protected through the development of an environment that enables sustainable actions at individual, community, national, and global levels. Indeed, food-based dietary guidelines, i.e., food pyramids, have been developed in numerous countries to disseminate nutritional information to the general population. However, wider recommendations are needed, with information on an active healthy lifestyle, not just healthy eating. The objective of the present work is to propose a three-dimensional pyramid as a new strategy for promoting adequate nutrition and active healthy lifestyles in a sustainable way. Indeed, the Iberoamerican Nutrition Foundation (FINUT) pyramid of healthy lifestyles has been designed as a tetrahedron, with its 3 lateral faces corresponding to the facets of food and nutrition, physical activity and rest, and education and hygiene. Each lateral face is divided into 2 triangles. These faces show the following: 1) food-based guidelines and healthy eating habits as related to a sustainable environment; 2) recommendations for rest and physical activity and educational, social, and cultural issues; and 3) selected hygiene and educational guidelines that, in conjunction with the other 2 faces, would contribute to better health for people in a sustainable planet. The new FINUT pyramid is addressed to the general population of all ages and should serve as a guide for living a healthy lifestyle within a defined social and cultural context. It includes an environmental and sustainability dimension providing measures that should contribute to the prevention of noncommunicable chronic diseases. © 2014 American Society for Nutrition.

The FINUT Healthy Lifestyles Guide: Beyond the Food Pyramid123

PubMed Central

Gil, Angel; Ruiz-Lopez, Maria Dolores; Fernandez-Gonzalez, Miguel; Martinez de Victoria, Emilio

2014-01-01

The WHO has proposed that health be promoted and protected through the development of an environment that enables sustainable actions at individual, community, national, and global levels. Indeed, food-based dietary guidelines, i.e., food pyramids, have been developed in numerous countries to disseminate nutritional information to the general population. However, wider recommendations are needed, with information on an active healthy lifestyle, not just healthy eating. The objective of the present work is to propose a three-dimensional pyramid as a new strategy for promoting adequate nutrition and active healthy lifestyles in a sustainable way. Indeed, the Iberoamerican Nutrition Foundation (FINUT) pyramid of healthy lifestyles has been designed as a tetrahedron, with its 3 lateral faces corresponding to the facets of food and nutrition, physical activity and rest, and education and hygiene. Each lateral face is divided into 2 triangles. These faces show the following: 1) food-based guidelines and healthy eating habits as related to a sustainable environment; 2) recommendations for rest and physical activity and educational, social, and cultural issues; and 3) selected hygiene and educational guidelines that, in conjunction with the other 2 faces, would contribute to better health for people in a sustainable planet. The new FINUT pyramid is addressed to the general population of all ages and should serve as a guide for living a healthy lifestyle within a defined social and cultural context. It includes an environmental and sustainability dimension providing measures that should contribute to the prevention of noncommunicable chronic diseases. PMID:24829489

The local structure and EPR parameter of compressed tetrahedral CuIIX4 components in proteins, liquid precursors and nanomaterials

NASA Astrophysics Data System (ADS)

Kuang, Min-Quan; Yuan, Hong-Kuan; Chen, Hong; Wang, Li-Dan; Duan, Shu-Kai

2017-11-01

The local structures and EPR parameters of flatten CuIIX4 (X = N, O, S, Se, Cl and Br) compositions in proteins, liquid precursors and nanocrystals are analyzed and computed based on the cluster approach and perturbation method. The g and A components of copper(II) under D2d symmetry are well explained in terms of a global parameter β characterizing the local angular distortion away from the ideal Td tetrahedron where β0 ≈ 109.4712°. The calculated isotropy and anisotropy of g factors (gav and Δg) are found suffering an increase with the enlargement of the obtained βcal, which is consistent with the increasing trends of both experimental Δg and gav. The variation trend of gav can also be interpreted by the decreasing covalence of the studied system (or the increasing covalency factor ρ). On the other hand, the hyperfine structure constant A‖ decreases with increasing βcal. The obtained cubic crystal field parameter Dq and the core polarization constant κ experience the dropping and growing tendencies, respectively, with the enlarging copper-ligand bond length R. The above correlations are appropriate for all the studied CuIIX4 complexes and thus this work would be helpful to establish the complete physical scheme for uniform analysis on spectroscopic and magnetic behaviours of MX4 (M = transition metal and X = halides and pseudohalides) compounds.

A survey of flux transfer events observed in the dayside magnetopause

NASA Astrophysics Data System (ADS)

Silveira, M. D.; Sibeck, D. G.; Lee, S. H.; Gonzalez, W.; Koga, D.

2017-12-01

Flux transfer events (FTE) have been interpreted to be results from transient magnetic reconnection and can be observed in the vicinity of the Earth's magnetopause, as well in other planets. FTE acts as a flux tube connecting the magnetosheath to the magnetosphere allowing the transference of particles, energy and momentum in both sides magnetopause. Their main signatures in satellite data are bipolar variation in the magnetic field component normal to the magnetopause, centered in an enhanced magnetic field strength. Other signatures such as pressure imbalance, bulk flow jets, and particle anisotropy distribution can be observed inside the those structures. We surveyed FTEs observed by MMS on the vicinity of the magnetopause (from x = 0 to 13Re and y = -12 to 12Re). Taking advantage of the MMS tetrahedron configuration we will employed timing analysis to determine the FTEs direction of motion and scale lengths. We will present information about occurrence related with IMF clock angle and other parameters, amplitude of the perturbations induced by the FTEs in the environment magnetic field and plasma; characteristic time and structure scale size. Using data from ACE, Wind and Artemis we can evaluate which is the best solar wind monitor for each FTE observed and then employ the appropriated lag time corresponding to FTE location and magnetic field orientation. The objective is to investigate the mechanisms of generation of FTEs comparing characteristics of the events observed on the dayside region and on the magnetopause flanks determining the motion and speed of FTEs.

The Importance of Slag Structure to Boron Removal from Silicon during the Refining Process: Insights from Raman and Nuclear Magnetic Resonance Spectroscopy Study

NASA Astrophysics Data System (ADS)

Qian, Guoyu; Wang, Zhi; Gong, Xuzhong; Sun, Liyuan

2017-12-01

Slag structure plays an important role in determining the relative ease of boron removal from silicon. Correlation between slag structure and boron removal thermodynamics was experimentally studied by Raman and nuclear magnetic resonance (NMR) spectroscopy using CaO-SiO2-Na2O slags with different optical basicities (0.6 to 0.71). Optimization of slag depolymerization leads to efficient removal of boron. The extent of nonbridged oxygen content (NBO/T) and boron removal gradually increased with an increase in optical basicity from 0.6 to 0.66: B2O3 derived from boron oxidation captured nonbridging oxygens of Q 0(Si), Q 1(Si), and Q 2(Si), and was incorporated into the silicate network in the form of Q 3(Si and B). When optical basicity increased to 0.71, NBO/T rapidly increased and boron removal decreased considerably. Quick depolymerization of Q 3(Si and B) deteriorated the stability of boron. Various structural forms of boron in the silicate network were successfully detected: the BO3 trihedrons [3]B-3Si, [3]B-2Si-1NBO, and BO3 (nonring), and the BO4 tetrahedrons BO4 (1B, 3Si) and BO4 (0B, 4Si). BO4 (1B, 3Si) was the main structure contributing to the increase of boron capacity; BO3 (nonring), detected under higher optical basicity conditions, may cause deterioration of boron removal by suppressing its oxidation.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Walker, B; Radtke, J; Chen, G

Purpose: To develop and build a practical implementation of an x-ray line source for the rapidly increasing number of multi-source imaging applications in CT. Methods: An innovative x-ray tube was designed using CST Particle Studio, ANSYS, and SolidWorks. A slowly varying magnetic field is synchronized with microsecond gating of multiple thermionic electron sources. Electrostatic simulations were run to optimize the geometry of the optics and prevent electrode arcing. Magnetostatic simulations were used for beam deflection studies and solenoid design. Particle beam trajectories were explored with an emphasis on focusing, acceleration, deflection, and space charge effects. Thermal constraints were analyzed formore » both transient and steady-state regimes. Electromagnetic simulations informed the design of a prototype unit under construction. Results: Particle tracking simulations for a benchtop system demonstrate that three 80 keV electron beams are able to be finely controlled and laterally swept a combined distance of 15 cm over a stationary target with an oscillating magnetic field in the hundreds of gauss. The beams are pulsed according to scanning sequences developed for implementation in a mock stationary CT scanner capable of a 30 ms temporal resolution. Beam spot diameters are approximately 1 mm for 30 mA beams and the stationary target stays well within thermal limits. The relevant hardware and control circuits were developed for incorporation into a physical prototype. Conclusion: A new multi-source x-ray tube was designed in a modular form factor to push the barriers of high-speed CT and spur growth in emerging imaging applications. This technology can be used as the basis for a stationary high-speed CT scanner, a system for generating a virtual fan-beam for dose reduction, or for reducing scatter radiation in cone-beam CT utilizing a tetrahedron beam CT geometry. A 2.4 kW benchtop system is currently being built to show proof of concept for the tube. Support for this research was provided by the University of Wisconsin Madison, Office of the Vice Chancellor for Research and Graduate Education with funding from the Wisconsin Alumni Research Foundation.« less

Rover Landing Hardware at Eagle Crater, Mars

NASA Image and Video Library

2017-04-21

The bright landing platform left behind by NASA's Mars Exploration Rover Opportunity in 2004 is visible inside Eagle Crater, at upper right in this April 8, 2017, observation by NASA's Mars Reconnaissance Orbiter. Mars Reconnaissance Orbiter arrived at Mars in March 2006, more than two years after Opportunity's landing on Jan. 25, 2004, Universal Time (Jan. 24, PDT). This is the first image of Eagle Crater from the orbiter's High Resolution Imaging Science Experiment (HiRISE) camera, which has optics that include the most powerful telescope ever sent to Mars. Eagle Crater is about 72 feet (22 meters) in diameter, at 1.95 degrees south latitude, 354.47 degrees east longitude, in the Meridiani Planum region of Mars. The airbag-cushioned lander, with Opportunity folded-up inside, first hit Martian ground near the crater, then bounced and rolled right into the crater. The lander structure was four triangles, folded into a tetrahedron until after the airbags deflated. The triangular petals then opened, exposing the rover. A week later, the rover drove off (see PIA05214), and the landing platform's job was done. The spacecraft's backshell and parachute, jettisoned during final descent, are visible near the lower left corner of this scene. The blue tint of the backshell is an effect of exaggerated color, because HiRISE combines color information from red, blue-green and infrared portions of the spectrum, rather than three different visible-light colors, so its color images are not true color. Opportunity examined Eagle Crater for more than half of the rover's originally planned three-month mission, before driving east and south to larger craters. At Eagle, it found headline-making evidence that water once flowed over the surface and soaked the subsurface of the area. By the time this orbital image of the landing site was taken, about 13 years after the rover departed Eagle, Opportunity had driven more than 27 miles (44 kilometers) and was actively exploring the rim of Endeavour Crater, which is about 1,000 times as wide as Eagle. https://photojournal.jpl.nasa.gov/catalog/PIA21494

Morphology and magnetic characterisation of aluminium substituted yttrium-iron garnet nanoparticles prepared using sol gel technique.

PubMed

Yahya, Noorhana; Al Habashi, Ramadan Masoud; Koziol, Krzysztof; Borkowski, Rafal Dunin; Akhtar, Majid Niaz; Kashif, Muhammad; Hashim, Mansor

2011-03-01

Aluminum substituted yttrium iron garnet nano particles with compositional variation of Y(3.0-x) A1(x)Fe5O12, where x = 0.0, 0.5, 1.0, 1.5, 2.0, 2.5 and 3.0 were prepared using sol gel technique. The X-ray diffraction results showed that the best garnet phase appeared when the sintering temperature was 800 degrees C. Nano-crystalline particles with high purity and sizes ranging from 20 to 100 nm were obtained. It was found that the aluminum substitution had resulted in a sharp fall of the d-spacing when x = 2, which we speculated is due to the preference of the aluminum atoms to the smaller tetrahedron and octahedron sites instead of the much larger dodecahedron site. High resolution transmission electron microscope (HRTEM) and electron diffraction (ED) patterns showed single crystal nanoparticles were obtained from this method. The magnetic measurement gave moderate values of initial permeability; the highest value of 5.3 was shown by sample Y3Fe5O12 at more than 100 MHz which was attributed to the morphology of the microstructure which appeared to be homogeneous. This had resulted in an easy movement of domain walls. The substitution of aluminum for yttrium is speculated to cause a cubic to rhombodedral structural change and had weakened the super-exchange interactions thus a fall of real permeability was observed. This might have created a strain in the sub-lattices and had subsequently caused a shift of resonance frequencies to more than 1.8 GHz when x > 0.5.

Block-copolymer assisted fabrication of anisotropic plasmonic nanostructures.

PubMed

Gunder, Calbi J; Dhara, Pijush Kanti; Manna, Uttam; Biswas, Mahua

2018-05-30

The anisotropic nanostructures of noble metals are of great interest for plasmonic applications due to the possibility of tuning the localized surface plasmon resonance (LSPR) across the UV-VIS-NIR without sacrificing the linewidth as well as to achieve larger local field enhancement. Here, we report a simple and promising fabrication method of anisotropic gold nanostructures film using polystyrene-b-2-vinylpyridine (PS-b-P2VP) block copolymers (BCP) as a template. In this approach, PS-b-P2VP spherical micelles were first synthesized as a template followed by selective deposition of Au precursor inside P2VP core of the micelles using ethanol solution of Au salt. Subsequently, heat treatment of the precursor deposited BCP films followed by removal of the BCP template produced anisotropic gold nanostructures of various shapes, such as octahedron, decahedron, tetrahedron, triangles, and triangular prism. A temperature and time dependent annealing of the fabricated nanostructures led to the formation of clusters at higher temperature. Furthermore, measurement of ensemble extinction spectra of the anisotropic Au nanoparticle films showed two broad distinct LSPR peaks; one in the visible range (~ 660 nm), and the other in the NIR range (~ 875 nm). The electrodynamic simulation showed that octahedron and decahedron nanoparticles are responsible for the LSPR response in the visible; whereas the triangular shapes are responsible for the LSPR response in the NIR. Our work is expected to open up a new direction of synthesis of anisotropic nanostructures of noble metals that can be utilized to tune the LSPR response across the UV-VIS-NIR range using a simple BCP template-based method. © 2018 IOP Publishing Ltd.

Elucidating the Nature of the Excited State of a Heteroleptic Copper Photosensitizer by using Time-Resolved X-ray Absorption Spectroscopy.

PubMed

Moonshiram, Dooshaye; Garrido-Barros, Pablo; Gimbert-Suriñach, Carolina; Picón, Antonio; Liu, Cunming; Zhang, Xiaoyi; Karnahl, Michael; Llobet, Antoni

2018-04-25

We report the light-induced electronic and geometric changes taking place within a heteroleptic Cu I photosensitizer, namely [(xant)Cu(Me 2 phenPh 2 )]PF 6 (xant=xantphos, Me 2 phenPh 2 =bathocuproine), by time-resolved X-ray absorption spectroscopy in the ps-μs time regime. Time-resolved X-ray absorption near edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) analysis enabled the elucidation of the electronic and structural configuration of the copper center in the excited state as well as its decay dynamics in different solvent conditions with and without triethylamine acting as a sacrificial electron donor. A three-fold decrease in the decay lifetime of the excited state is observed in the presence of triethylamine, showing the feasibility of the reductive quenching pathway in the latter case. A prominent pre-edge feature is observed in the XANES spectrum of the excited state upon metal to charge ligand transfer transition, showing an increased hybridization of the 3d states with the ligand p orbitals in the tetrahedron around the Cu center. EXAFS and density functional theory illustrate a significant shortening of the Cu-N and an elongation of the Cu-P bonds together with a decrease in the torsional angle between the xantphos and bathocuproine ligand. This study provides mechanistic time-resolved understanding for the development of improved heteroleptic Cu I photosensitizers, which can be used for the light-driven production of hydrogen from water. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

[Spectrum characterization and fine structure of copper phthalocyanine-doped TiO2 microcavities].

PubMed

Liu, Cheng-lin; Zhang, Xin-yi; Zhong, Ju-hua; Zhu, Yi-hua; He, Bo; Wei, Shi-qiang

2007-10-01

Copper phthalocyanine-doped TiO2 microcavities were fabricated by chemistry method. Their spectrum characterization was studied by Fourier transform infrared (FTIR) and Raman spectroscopy, and their fine structure was analyzed by X-ray absorption fine structure (XAFS). The results show that there is interaction of copper phthalocyanine (CuPc) and TiO2 microcavities after TiO2 microcavities was doped with CuPc. For example, there is absorption at 900.76 cm(-1) in FTIR spectra, and the "red shift" of both OH vibration at 3392.75 cm(-1) and CH vibration at 2848.83 cm(-1). There exist definite peak shifts and intensity changes in infrared absorption in the C-C or C-N vibration in the planar phthalocyanine ring, the winding vibration of C-H inside and C-N outside plane of benzene ring. In Raman spectrum, there are 403.4, 592.1 and 679.1 cm(-1) characterized peaks of TiO2 in CuPc-doped TiO2 microcavities, but their wave-numbers show shifts to anatase TiO2. The vibration peaks at 1586.8 and 1525.6 cm(-1) show that there exists the composite material of CuPc and TiO2. These changes are related to the plane tropism of the molecule structure of copper phthalocyanine. XAFS showed tetrahedron TiO4 structure of Ti in TiO2 microcavities doped with copper phthalocyanine, and the changes of inner "medial distances" and the surface structure of TiO2 microcavities.

Exact Integrations of Polynomials and Symmetric Quadrature Formulas over Arbitrary Polyhedral Grids

NASA Technical Reports Server (NTRS)

Liu, Yen; Vinokur, Marcel

1997-01-01

This paper is concerned with two important elements in the high-order accurate spatial discretization of finite volume equations over arbitrary grids. One element is the integration of basis functions over arbitrary domains, which is used in expressing various spatial integrals in terms of discrete unknowns. The other consists of quadrature approximations to those integrals. Only polynomial basis functions applied to polyhedral and polygonal grids are treated here. Non-triangular polygonal faces are subdivided into a union of planar triangular facets, and the resulting triangulated polyhedron is subdivided into a union of tetrahedra. The straight line segment, triangle, and tetrahedron are thus the fundamental shapes that are the building blocks for all integrations and quadrature approximations. Integrals of products up to the fifth order are derived in a unified manner for the three fundamental shapes in terms of the position vectors of vertices. Results are given both in terms of tensor products and products of Cartesian coordinates. The exact polynomial integrals are used to obtain symmetric quadrature approximations of any degree of precision up to five for arbitrary integrals over the three fundamental domains. Using a coordinate-free formulation, simple and rational procedures are developed to derive virtually all quadrature formulas, including some previously unpublished. Four symmetry groups of quadrature points are introduced to derive Gauss formulas, while their limiting forms are used to derive Lobatto formulas. Representative Gauss and Lobatto formulas are tabulated. The relative efficiency of their application to polyhedral and polygonal grids is detailed. The extension to higher degrees of precision is discussed.

[The finut healthy lifestyles guide: beyond the food pyramid].

PubMed

Gil, Angel; Ruiz-Lopez, Maria Dolores; Fernandez-Gonzalez, Miguel; Martinez de Victoria, Emilio

2015-05-01

The World Health Organization has proposed that health be promoted and protected through the development of an environment that enables sustainable actions at individual, community, national and global levels. Indeed, food-based dietary guidelines, i.e., food pyramids, have been developed in numerous countries to disseminate nutritional information to the general population. However, wider recommendations are needed, with information on an active, healthy lifestyle, not just healthy eating. The objective of the present work is to propose a three-dimensional pyramid as a new strategy for promoting adequate nutrition and active healthy lifestyles in a sustainable way. Indeed, the Iberomerican Nutrition Foundation (FINUT) pyramid of healthy lifestyles has been designed as a tetrahedron, its three lateral faces corresponding to the binomials food and nutrition, physical activity and rest, and education and hygiene. Each lateral face is divided into two triangles. These faces show the following: 1. food-based guidelines and healthy eating habits as related to a sustainable environment; 2. recommendations for rest and physical activity and educational, social and cultural issues; 3. selected hygiene and educational guidelines that, in conjunction with the other two faces, would contribute to better health and provide measures to promote environmental sustainability. The new FINUT pyramid is addressed to the general population of all ages and should serve as a guide for living a healthy lifestyle within a defined social and cultural context. It includes an environmental and sustainability dimension providing measures that should contribute to the prevention of non-communicable chronic diseases. Copyright AULA MEDICA EDICIONES 2014. Published by AULA MEDICA. All rights reserved.

Energy-Based Tetrahedron Sensor for High-Temperature, High-Pressure Environments

NASA Technical Reports Server (NTRS)

Gee, Kent L.; Sommerfeldt, Scott D.; Blotter, Jonathan D.

2012-01-01

An acoustic energy-based probe has been developed that incorporates multiple acoustic sensing elements in order to obtain the acoustic pressure and three-dimensional acoustic particle velocity. With these quantities, the user can obtain various energy-based quantities, including acoustic energy density, acoustic intensity, and acoustic impedance. In this specific development, the probe has been designed to operate in an environment characterized by high temperatures and high pressures as is found in the close vicinity of rocket plumes. Given these capabilities, the probe is designed to be used to investigate the acoustic conditions within the plume of a rocket engine or jet engine to facilitate greater understanding of the noise generation mechanisms in those plumes. The probe features sensors mounted inside a solid sphere. The associated electronics for the probe are contained within the sphere and the associated handle for the probe. More importantly, the design of the probe has desirable properties that reduce the bias errors associated with determining the acoustic pressure and velocity using finite sum and difference techniques. The diameter of the probe dictates the lower and upper operating frequencies for the probe, where accurate measurements can be acquired. The current probe design implements a sphere diameter of 1 in. (2.5 cm), which limits the upper operating frequency to about 4.5 kHz. The sensors are operational up to much higher frequencies, and could be used to acquire pressure data at higher frequencies, but the energy-based measurements are limited to that upper frequency. Larger or smaller spherical probes could be designed to go to lower or higher frequency range

Vibrational mode frequencies of silica species in SiO2-H2O liquids and glasses from ab initio molecular dynamics.

PubMed

Spiekermann, Georg; Steele-MacInnis, Matthew; Schmidt, Christian; Jahn, Sandro

2012-04-21

Vibrational spectroscopy techniques are commonly used to probe the atomic-scale structure of silica species in aqueous solution and hydrous silica glasses. However, unequivocal assignment of individual spectroscopic features to specific vibrational modes is challenging. In this contribution, we establish a connection between experimentally observed vibrational bands and ab initio molecular dynamics (MD) of silica species in solution and in hydrous silica glass. Using the mode-projection approach, we decompose the vibrations of silica species into subspectra resulting from several fundamental structural subunits: The SiO(4) tetrahedron of symmetry T(d), the bridging oxygen (BO) Si-O-Si of symmetry C(2v), the geminal oxygen O-Si-O of symmetry C(2v), the individual Si-OH stretching, and the specific ethane-like symmetric stretching contribution of the H(6)Si(2)O(7) dimer. This allows us to study relevant vibrations of these subunits in any degree of polymerization, from the Q(0) monomer up to the fully polymerized Q(4) tetrahedra. Demonstrating the potential of this approach for supplementing the interpretation of experimental spectra, we compare the calculated frequencies to those extracted from experimental Raman spectra of hydrous silica glasses and silica species in aqueous solution. We discuss observed features such as the double-peaked contribution of the Q(2) tetrahedral symmetric stretch, the individual Si-OH stretching vibrations, the origin of the experimentally observed band at 970 cm(-1) and the ethane-like vibrational contribution of the H(6)Si(2)O(7) dimer at 870 cm(-1).

Polytopic vector analysis in igneous petrology: Application to lunar petrogenesis

NASA Technical Reports Server (NTRS)

Shervais, John W.; Ehrlich, R.

1993-01-01

Lunar samples represent a heterogeneous assemblage of rocks with complex inter-relationships that are difficult to decipher using standard petrogenetic approaches. These inter-relationships reflect several distinct petrogenetic trends as well as thermomechanical mixing of distinct components. Additional complications arise from the unequal quality of chemical analyses and from the fact that many samples (e.g., breccia clasts) are too small to be representative of the system from which they derived. Polytopic vector analysis (PVA) is a multi-variate procedure used as a tool for exploratory data analysis. PVA allows the analyst to classify samples and clarifies relationships among heterogenous samples with complex petrogenetic histories. It differs from orthogonal factor analysis in that it uses non-orthogonal multivariate sample vectors to extract sample endmember compositions. The output from a Q-mode (sample based) factor analysis is the initial step in PVA. The Q-mode analysis, using criteria established by Miesch and Klovan and Miesch, is used to determine the number of endmembers in the data system. The second step involves determination of endmembers and mixing proportions with all output expressed in the same geochemical variable as the input. The composition of endmembers is derived by analysis of the variability of the data set. Endmembers need not be present in the data set, nor is it necessary for their composition to be known a priori. A set of any endmembers defines a 'polytope' or classification figure (triangle for a three component system, tetrahedron for a four component system, a 'five-tope' in four dimensions for five component system, et cetera).

Combined use of infrared and Raman spectra in the characterization of orthoclase under various hydrostatic pressures.

PubMed

Liu, Rui; Wang, Zhi-Hua; Xu, Qiang; Yu, Na; Cao, Miao-Cong

2014-02-01

Colorless and pink orthoclase from Balikun granite body, East Zhunger in Xinjiang, served as the samples for the research on hydrostatic pressure experiment. The in-situ hydrostatic pressure test for orthoclases was conducted at the room temperature and pressures from 100 to 600 MPa using cubic zirconia anvil cell, with quartz as pressure gauge. The water located in the orthoclases for the conditions of different hydrostatic pressures was characterized through the methods of Fourier transform infrared (FTIR) and Raman spectra. The results showed that there was a linear correlation between the shifting of Raman bands and hydrostatic pressure applied to the feldspar. All of vibration peaks of M-O structural groups in orthoclases, the bending vibration peaks of Si(Al(IV))-O-Si bond and tetrahedron groups of [SiO4] in Raman spectra shifted toward the higher frequency regularly, the drift distance is 2, 2.19 and less than 2 cm(-1) respectively. The spectra of FTIR suggested that there was more water in colorless orthoclases than the pink one under certain conditions of hydrostatic pressure. The intensity and integral area centered at 3420 cm(-1) in FTIR spectra increased with the rising of hydrostatic pressure. The integral area for colorless and pink feldspar in FTIR spectra rose from 120, 1383 cm(-1) under normal pressure to 1570, 2001 cm(-1) at 600 MPa respectively. The experimental results might indicate that the water in the earth crust could enter the orthoclases in certain condition of the aqueous confining pressure.

Synthesis, Magnetism, and X-ray Molecular Structure of the Mixed-Valence Vanadium(IV/V)-Oxygen Cluster [VO(4) subset(V(18)O(45))](9-).

PubMed

Suber, Lorenza; Bonamico, Mario; Fares, Vincenzo

1997-05-07

Within the transition metal oxide systems, vanadium presents a unique chemistry due to its capacity to form a great number of mixed-valence oxo clusters which often have the peculiarity to incorporate species that function, for size, shape, and charge, as templates. Prismatic, lustrous dark brown crystals of [(n-C(4)H(9))NH(3)](9)[V(19)O(49)].7H(2)O are obtained by reacting (n-C(4)H(9)NH(3))VO(3), VOSO(4), and (n-C(4)H(9))NH(2) in H(2)O. The X-ray crystal structure shows an ellipsoidal metal-oxo cluster formed by 15 VO(5) and 3 VO(4) polyhedra surrounding an almost regular VO(4) tetrahedron located on the 3-fold axis of a trigonal cell of dimensions a = 19.113(5) Å and c = 13.743(5) Å with space group P&thremacr; and Z = 2. Exponentially weighted bond valence sum calculations, manganometric titration of the V(IV) centers, and magnetic measurements are consistent with the presence of three localized and three delocalized electrons. Variable-temperature solid-state susceptibility studies indicate antiferromagnetic coupling between V(IV) centers. Cyclic voltammetry in acetonitrile shows a irreversible reduction at -1.24 V and a reversible oxidation at +0.17 V (vs Ag/AgCl). The title compound converts quantitatively to the metal oxide K(2)V(3)O(8) with an extended layered structure as soon as a potassium salt is added to a neutral aqueous solution of the polyoxoanion.

A two-dimensional silver(I) coordination polymer constructed from 4-aminophenylarsonate and triphenylphosphane: poly[[(μ₃-4-aminophenylarsonato-κ³N:O:O)(triphenylphosphane-κP)silver(I)] monohydrate].

PubMed

Xiao, Zu-Ping; Wen, Meng; Wang, Chun-Ya; Huang, Xi-He

2015-04-01

The title compound, {[Ag(C6H7AsNO3)(C18H15P)]·H2O}n, has been synthesized from the reaction of 4-aminophenylarsonic acid with silver nitrate, in aqueous ammonia, with the addition of triphenylphosphane (PPh3). The Ag(I) centre is four-coordinated by one amino N atom, one PPh3 P atom and two arsonate O atoms, forming a severely distorted [AgNPO2] tetrahedron. Two Ag(I)-centred tetrahedra are held together to produce a dinuclear [Ag2O2N2P2] unit by sharing an O-O edge. 4-Aminophenylarsonate (Hapa(-)) adopts a μ3-κ(3)N:O:O-tridentate coordination mode connecting two dinuclear units, resulting in a neutral [Ag(Hapa)(PPh3)]n layer lying parallel to the (101̄) plane. The PPh3 ligands are suspended on both sides of the [Ag(Hapa)(PPh3)]n layer, displaying up and down orientations. There is an R2(2)(8) hydrogen-bonded dimer involving two arsonate groups from two Hapa(-) ligands related by a centre of inversion. Additionally, there are hydrogen-bonding interactions involving the solvent water molecules and the arsonate and amine groups of the Hapa(-) ligands, and weak π-π stacking interactions within the [Ag(Hapa)(PPh3)]n layer. These two-dimensional layers are further assembled by weak van der Waals interactions to form the final architecture.

Advanced Covariance-Based Stochastic Inversion and Neuro-Genetic Optimization for Rosetta CONSERT Radar Data to Improve Spatial Resolution of Multi-Fractal Depth Profiles for Cometary Nucleus

NASA Astrophysics Data System (ADS)

Edenhofer, Peter; Ulamec, Stephan

2015-04-01

The paper is devoted to results of doctoral research work at University of Bochum as applied to the radar transmission experiment CONSERT of the ESA cometary mission Rosetta. This research aims at achieving the limits of optimum spatial (and temporal) resolution for radar remote sensing by implementation of covariance informations concerned with error-balanced control as well as coherence of wave propagation effects through random composite media involved (based on Joel Franklin's approach of extended stochastic inversion). As a consequence the well-known inherent numerical instabilities of remote sensing are significantly reduced in a robust way by increasing the weight of main diagonal elements of the resulting composite matrix to be inverted with respect to off-diagonal elements following synergy relations as to the principle of correlation receiver in wireless telecommunications. It is shown that the enhancement of resolution for remote sensing holds for an integral and differential equation approach of inversion as well. In addition to that the paper presents a discussion on how the efficiency of inversion for radar data gets achieved by an overall optimization of inversion due to a novel neuro-genetic approach. Such kind of approach is in synergy with the priority research program "Organic Computing" of DFG / German Research Organization. This Neuro-Genetic Optimization (NGO) turns out, firstly, to take into account more detailed physical informations supporting further improved resolution such as the process of accretion for cometary nucleus, wave propagation effects from rough surfaces, ground clutter, nonlinear focusing, etc. as well as, secondly, to accelerate the computing process of inversion in a really significantly enhanced and fast way, e.g., enabling online-control of autonomous processes such as detection of unknown objects, navigation, etc. The paper describes in some detail how this neuro-genetic approach of optimization is incorporated into the procedure of data inversion by combining inverted artificial neural networks of adequately chosen topology and learning routines for short access times with the concept of genetic algorithms enabling to achieve a multi-dimensional global optimum subject to a properly constructed and problem-oriented target function, ensemble selection rules, etc. Finally the paper discusses how the power of realistic simulation of the structures of the interior of a cometary nucleus can be improved by applying Benoit Mandelbrot's concept of fractal structures. It is shown how the fractal volumetric modelling of the nucleus of a comet can be accomplished by finite 3D elements of flexibility (serving topography and morphology as well) such as of tetrahedron shape with specific scaling factors of self similarity and a Maxwellian type of distribution function. By applying the widely accepted fBm-concept of fractal Brownian motion basically each of the corresponding Hurst exponents 0 (rough) < H < 1 (smooth) can be derived for the multi-fractal depth (and terrain) profiles of the equivalent dielectric constant per tomographic angular orbital segment of intersection by transmissive radar ray paths with the nucleus of the comet. Cooperative efforts and work are in progress to achieve numerical results of depth profiles for the nucleus of comet 67P/Churyumov-Gerasimenko.

Technical Note: The impact of deformable image registration methods on dose warping.

PubMed

Qin, An; Liang, Jian; Han, Xiao; O'Connell, Nicolette; Yan, Di

2018-03-01

The purpose of this study was to investigate the clinical-relevant discrepancy between doses warped by pure image based deformable image registration (IM-DIR) and by biomechanical model based DIR (BM-DIR) on intensity-homogeneous organs. Ten patients (5Head&Neck, 5Prostate) were included. A research DIR tool (ADMRIE_v1.12) was utilized for IM-DIR. After IM-DIR, BM-DIR was carried out for organs (parotids, bladder, and rectum) which often encompass sharp dose gradient. Briefly, high-quality tetrahedron meshes were generated and deformable vector fields (DVF) from IM-DIR were interpolated to the surface nodes of the volume meshes as boundary condition. Then, a FEM solver (ABAQUS_v6.14) was used to simulate the displacement of internal nodes, which were then interpolated to image-voxel grids to get the more physically plausible DVF. Both geometrical and subsequent dose warping discrepancies were quantified between the two DIR methods. Target registration discrepancy(TRD) was evaluated to show the geometry difference. The re-calculated doses on second CT were warped to the pre-treatment CT via two DIR. Clinical-relevant dose parameters and γ passing rate were compared between two types of warped dose. The correlation was evaluated between parotid shrinkage and TRD/dose discrepancy. The parotid shrunk to 75.7% ± 9% of its pre-treatment volume and the percentage of volume with TRD>1.5 mm) was 6.5% ± 4.7%. The normalized mean-dose difference (NMDD) of IM-DIR and BM-DIR was -0.8% ± 1.5%, with range (-4.7% to 1.5%). 2 mm/2% passing rate was 99.0% ± 1.4%. A moderate correlation was found between parotid shrinkage and TRD and NMDD. The bladder had a NMDD of -9.9% ± 9.7%, with BM-DIR warped dose systematically higher. Only minor deviation was observed for rectum NMDD (0.5% ± 1.1%). Impact of DIR method on treatment dose warping is patient and organ-specific. Generally, intensity-homogeneous organs, which undergo larger deformation/shrinkage during treatment and encompass sharp dose gradient, will have greater dose warping uncertainty. For these organs, BM-DIR could be beneficial to the evaluation of DIR/dose-warping uncertainty. © 2018 American Association of Physicists in Medicine.

DNA as a powerful tool for morphology control, spatial positioning, and dynamic assembly of nanoparticles.

PubMed

Tan, Li Huey; Xing, Hang; Lu, Yi

2014-06-17

CONSPECTUS: Several properties of nanomaterials, such as morphologies (e.g., shapes and surface structures) and distance dependent properties (e.g., plasmonic and quantum confinement effects), make nanomaterials uniquely qualified as potential choices for future applications from catalysis to biomedicine. To realize the full potential of these nanomaterials, it is important to demonstrate fine control of the morphology of individual nanoparticles, as well as precise spatial control of the position, orientation, and distances between multiple nanoparticles. In addition, dynamic control of nanomaterial assembly in response to multiple stimuli, with minimal or no error, and the reversibility of the assemblies are also required. In this Account, we summarize recent progress of using DNA as a powerful programmable tool to realize the above goals. First, inspired by the discovery of genetic codes in biology, we have discovered DNA sequence combinations to control different morphologies of nanoparticles during their growth process and have shown that these effects are synergistic or competitive, depending on the sequence combination. The DNA, which guides the growth of the nanomaterial, is stable and retains its biorecognition ability. Second, by taking advantage of different reactivities of phosphorothioate and phosphodiester backbone, we have placed phosphorothioate at selective positions on different DNA nanostructures including DNA tetrahedrons. Bifunctional linkers have been used to conjugate phosphorothioate on one end and bind nanoparticles or proteins on the other end. In doing so, precise control of distances between two or more nanoparticles or proteins with nanometer resolution can be achieved. Furthermore, by developing facile methods to functionalize two hemispheres of Janus nanoparticles with two different DNA sequences regioselectively, we have demonstrated directional control of nanomaterial assembly, where DNA strands with specific hybridization serve as orthogonal linkers. Third, by using functional DNA that includes DNAzyme, aptamer, and aptazyme, dynamic control of assemblies of gold nanoparticles, quantum dots, carbon nanotubes, and iron oxide nanoparticles in response to one or more stimuli cooperatively have been achieved, resulting in colorimetric, fluorescent, electrochemical, and magnetic resonance signals for a wide range of targets, such as metal ions, small molecules, proteins, and intact cells. Fourth, by mimicking biology, we have employed DNAzymes as proofreading units to remove errors in nanoparticle assembly and further used DNAzyme cascade reactions to modify or repair DNA sequences involved in the assembly. Finally, by taking advantage of different affinities of biotin and desthiobiotin toward streptavidin, we have demonstrated reversible assembly of proteins on DNA origami.

Analyses of Cometary Silicate Crystals: DDA Spectral Modeling of Forsterite

NASA Technical Reports Server (NTRS)

Wooden, Diane

2012-01-01

Comets are the Solar System's deep freezers of gases, ices, and particulates that were present in the outer protoplanetary disk. Where comet nuclei accreted was so cold that CO ice (approximately 50K) and other supervolatile ices like ethane (C2H2) were preserved. However, comets also accreted high temperature minerals: silicate crystals that either condensed (greater than or equal to 1400 K) or that were annealed from amorphous (glassy) silicates (greater than 850-1000 K). By their rarity in the interstellar medium, cometary crystalline silicates are thought to be grains that formed in the inner disk and were then radially transported out to the cold and ice-rich regimes near Neptune. The questions that comets can potentially address are: How fast, how far, and over what duration were crystals that formed in the inner disk transported out to the comet-forming region(s)? In comets, the mass fractions of silicates that are crystalline, f_cryst, translate to benchmarks for protoplanetary disk radial transport models. The infamous comet Hale-Bopp has crystalline fractions of over 55%. The values for cometary crystalline mass fractions, however, are derived assuming that the mineralogy assessed for the submicron to micron-sized portion of the size distribution represents the compositional makeup of all larger grains in the coma. Models for fitting cometary SEDs make this assumption because models can only fit the observed features with submicron to micron-sized discrete crystals. On the other hand, larger (0.1-100 micrometer radii) porous grains composed of amorphous silicates and amorphous carbon can be easily computed with mixed medium theory wherein vacuum mixed into a spherical particle mimics a porous aggregate. If crystalline silicates are mixed in, the models completely fail to match the observations. Moreover, models for a size distribution of discrete crystalline forsterite grains commonly employs the CDE computational method for ellipsoidal platelets (c:a:b=8.14x8.14xl in shape with geometrical factors of x:y:z=1:1:10, Fabian et al. 2001; Harker et al. 2007). Alternatively, models for forsterite employ statistical methods like the Distribution of Hollow Spheres (Min et al. 2008; Oliveira et al. 2011) or Gaussian Random Spheres (GRS) or RGF (Gielen et al. 200S). Pancakes, hollow spheres, or GRS shapes similar to wheat sheaf crystal habit (e.g., Volten et al. 2001; Veihelmann et al. 2006), however, do not have the sharp edges, flat faces, and vertices seen in images of cometary crystals in interplanetary dust particles (IDPs) or in Stardust samples. Cometary forsterite crystals often have equant or tabular crystal habit (J. Bradley). To simulate cometary crystals, we have computed absorption efficiencies of forsterite using the Discrete Dipole Approximation (DDA) DDSCAT code on NAS supercomputers. We compute thermal models that employ a size distribution of discrete irregularly shaped forsterite crystals (nonspherical shapes with faces and vertices) to explore how crystal shape affects the shape and wavelength positions of the forsterite spectral features and to explore whether cometary crystal shapes support either condensation or annealing scenarios (Lindsay et al. 2012a, b). We find forsterite crystal shapes that best-fit comet Hale-Bopp are tetrahedron, bricks or brick platelets, essentially equant or tabular (Lindsay et al. 2012a,b), commensurate with high temperature condensation experiments (Kobatake et al. 2008). We also have computed porous aggregates with crystal monomers and find that the crystal resonances are amplified. i.e., the crystalline fraction is lower in the aggregate than is derived by fitting a linear mix of spectral features from discrete subcomponents, and the crystal resonances 'appear' to be from larger crystals (Wooden et al. 2012). These results may indicate that the crystalline mass fraction in comets with comae dominated by aggregates may be lower than deduced by popular methods that only emoy ensembles of discrete crystals.

The Mass-Longevity Triangle: Pareto Optimality and the Geometry of Life-History Trait Space

PubMed Central

Szekely, Pablo; Korem, Yael; Moran, Uri; Mayo, Avi; Alon, Uri

2015-01-01

When organisms need to perform multiple tasks they face a fundamental tradeoff: no phenotype can be optimal at all tasks. This situation was recently analyzed using Pareto optimality, showing that tradeoffs between tasks lead to phenotypes distributed on low dimensional polygons in trait space. The vertices of these polygons are archetypes—phenotypes optimal at a single task. This theory was applied to examples from animal morphology and gene expression. Here we ask whether Pareto optimality theory can apply to life history traits, which include longevity, fecundity and mass. To comprehensively explore the geometry of life history trait space, we analyze a dataset of life history traits of 2105 endothermic species. We find that, to a first approximation, life history traits fall on a triangle in log-mass log-longevity space. The vertices of the triangle suggest three archetypal strategies, exemplified by bats, shrews and whales, with specialists near the vertices and generalists in the middle of the triangle. To a second approximation, the data lies in a tetrahedron, whose extra vertex above the mass-longevity triangle suggests a fourth strategy related to carnivory. Each animal species can thus be placed in a coordinate system according to its distance from the archetypes, which may be useful for genome-scale comparative studies of mammalian aging and other biological aspects. We further demonstrate that Pareto optimality can explain a range of previous studies which found animal and plant phenotypes which lie in triangles in trait space. This study demonstrates the applicability of multi-objective optimization principles to understand life history traits and to infer archetypal strategies that suggest why some mammalian species live much longer than others of similar mass. PMID:26465336

An Icosahedral Quasicrystal and Its 1/0 Crystalline Approximant in the Ca–Au–Al System

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pham, Joyce; Kreyssig, Andreas; Goldman, Alan I.

2016-10-17

A new icosahedral quasicrystalline phase, CaAu4.5–xAl1.5+x [0.11 ≤ x ≤ 0.40(6); CaAu4.4Al1.6, aQC = 5.383(4) Å, and Pm35], and its lowest-order 1/0 cubic crystalline approximant phase, CaAu3+xAl1–x [0 ≤ x ≤ 0.31(1); a = 9.0766(5)–9.1261(8) Å, Pa3(No. 205), and Pearson symbol cP40], have been discovered in the Ca-poor region of the Ca–Au–Al system. In the crystalline approximant, eight [Au3–xAl1+x] tetrahedra fill the unit cell, and each tetrahedron is surrounded by four Ca atoms, thus forming a three-dimensional network of {Ca4/4[Au3–xAl1+x]} tetrahedral stars. A computational study of Au and Al site preferences concurs with the experimental results, which indicate a preferencemore » for near-neighbor Au–Al interactions over Au–Au and Al–Al interactions. Analysis of the electronic density of states and the associated crystal orbital Hamilton population curves was used to rationalize the descriptions of CaAu4.5–xAl1.5+x [0.11 ≤ x ≤ 0.46(6)] and CaAu3+xAl1–x [0 ≤ x ≤ 0.31(1)] as polar intermetallic species, whereby Ca atoms engage in polar covalent bonding with the electronegative, electron-deficient [Au3–xAl1+x] tetrahedral clusters and the observed phase width of the crystalline approximant.« less

The Medial Extra-Sellar Corridor to the Cavernous Sinus: Anatomic Description and Clinical Correlation.

PubMed

Theodosopoulos, Philip V; Cebula, Helene; Kurbanov, Almaz; Cabero, Arnau Benet; Osorio, Joseph A; Zimmer, Lee A; Froelich, Sebastien C; Keller, Jeffrey T

2016-12-01

The zenith of surgical interest in the cavernous sinus peaked in the 1980s, as evidenced by reports of 10 surgical triangles that could access the contents of the lateral sellar compartment (LSC). However, these transcranial approaches later became marginalized, first by radiosurgery's popularity and lower morbidity, and then by clinical potential of endoscopic corridors noted in several qualitative studies. Our anatomic study, taking a contemporary look at the medial extra-sellar corridor, gives a detailed qualitative-quantitative analysis for its use with increasingly popular endoscopic endonasal approaches to the cavernous sinus. In 20 cadaveric specimens, we re-examined the anatomic landmarks of the medial corridor into the LSC with qualitative descriptions and measurements. An illustrative case highlights a recurrent symptomatic pituitary adenoma that invaded the cavernous sinus approached through the medial corridor. The corridor's shape varied from tetrahedron to hexahedron. Comparing right and left sides, width averaged 3.6 ± 4.5 mm and 4.0 ± 4.4 mm, and height averaged 2.3 mm and 2.1 mm, respectively. About 35% of sides showed ample space for access into the cavernous sinus. Our case report of successful outcome lends support for the safety and efficacy of this endoscopic approach. Our re-examination of this particular surgical access into the LSC refines the understanding of the medial extra-sellar corridor as a main endoscopic access route to this compartment. Achieving safe access to the contents of the LSC, this 11th triangle is clinically relevant and potentially superior for select lesions in this region. Copyright © 2016 Elsevier Inc. All rights reserved.

Tailored white light emission in Eu3+/Dy3+ doped tellurite glass phosphors containing Al3+ ions

NASA Astrophysics Data System (ADS)

Walas, Michalina; Piotrowski, Patryk; Lewandowski, Tomasz; Synak, Anna; Łapiński, Marcin; Sadowski, Wojciech; Kościelska, Barbara

2018-05-01

Tellurite glass systems modified by addition of aluminum fluoride AlF3 have been successfully synthesized as host matrices for optically active rare earth ions RE3+ (RE3+ = Eu3+, Dy3+). Samples with different Eu3+ to Dy3+ molar ratio have been studied in order to determine possibility of white light emission via UV excitation. Structural investigations confirmed amorphous character of materials whereas spectroscopic studies brought more insight into glass network's nature. FTIR results shown presence of two features related to tellurite glass matrix (in 490-935 cm-1 spectral region) and another one (940-1250 cm-1) due to aluminum addition. Especially, Al-O and Te-O-Al bonds of AlO4 tetrahedrons have been found. AlO4 units are considered as glass formers that improve network's strength and thermal resistivity against devitrification. Based on XPS studies of Al3+ photoelectron band the existence of Al-O and also Al-F bonds have been examined. Moreover, signals originating from Eu3+ and Dy3+ have been found confirming their valence state. Luminescence results revealed possibility of simultaneous UV excitation of Eu3+ and Dy3+ ions. Excitation with λexc = 390 and 393 nm resulted in white light generation starting from warm white to neutral and cool white depending on Eu3+ concentration and used excitation wavelength. Additionally, increase of decay lifetime of Eu3+ induced by Al3+ presence have been revealed based on luminescence decay analysis. Thus, tellurite glass systems modified by AlF3 and doped with Eu3+/Dy3+ may be considered as promising candidates for white light emitting sources.

Direct Determination of Wavenumbers of ULF Waves Using the Cluster Multipoint and Multicomponent Measurements

NASA Astrophysics Data System (ADS)

Grison, B.; Escoubet, C.; Santolik, O.; Cornilleau-Wehrlin, N.

2013-12-01

The wavenumber is a key parameter to understand the physics of the interactions between the electromagnetic waves and the ionized particles in space plasmas. Search-coil magnetometers and electric antennas measure time series of both magnetic and electric field fluctuations, respectively. The fleet of four Cluster spacecraft made possible to determine the full wave vector and even to differentiate the waves present at the same frequency in the spacecraft frame through various techniques: k-filtering analysis, wave telescope, phase differentiating method. However the fleet configuration (inter-spacecraft separation, tetrahedron elongation and planarity) limit the possibilities to use these techniques. From single spacecraft measurements, assumptions concerning the wave mode -and thus, concerning the physical processes- are usually required to derive the corresponding wavenumber. Using three orthogonal magnetic components and two electric antennas, it is possible to estimate n/Z where n is the refractive index and Z the transfer function of the interface between the plasma and the electric antennas. For ULF waves we assume Z=1 and we thus obtain the wavenumber. We test this hypothesis on a case where the spacecraft are in a close configuration in the distant cusp region and where we are able to apply the k-filtering analysis, too. The results obtained by multispacecraft and multicomponents analysis are close to each other and permit us to precise the value of Z. We test this procedure on several events (in various regions of the magnetosphere) in order to get more precise wave number measurements from the single spacecraft analysis. The research leading to these results has received funding from the European Community's Seventh Framework Programme (FP7-SPACE-2010-1) under grant agreement n. 284520 (MAARBLE).

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, Jingui; Zhang, Dongzhou; Fan, Dawei

Pyroxenes are among the most important minerals of Earth's crust and upper mantle and play significant role in controlling subduction at convergent margins. In this study, synchrotron-based single-crystal X-ray diffraction experiments were carried out on a natural aegirine [NaFe 3+Si 2O 6] sample at ambient temperature and high pressures to 60 GPa, simulating conditions within the coldest part of a subduction zone consisting of old lithosphere. The diffraction data reveal no obvious sign of structural phase transition in aegirine within this pressure range; however, several relevant structural parameter trends change noticeably at approximately 24 GPa, indicating the presence of themore » previously predicted isosymmetric bonding change, related to increase of coordination number of Na + at M2 site. The pressure-volume data, fit with third-order Birch-Murnaghan (BM3) equation of state over the whole pressure range, yields K T0 = 126(2) GPa and K' T0 = 3.3(1), while separate BM3 fits performed for the 0–24.0 GPa and 29.9–60.4 GPa pressure ranges give K T0 = 118(3) GPa, K' T0 = 4.2(3) and K T0 = 133(2) GPa, K' T0 = 3.0(1), suggesting that the structure stiffens as a result of the new bond formation. Aegirine exhibits strong anisotropic compression with unit strain axial ratios ε1:ε2:ε3 = 1.00:2.44:1.64. Structural refinements reveal that NaO 8 polyhedron is the most compressible and SiO 4 tetrahedron has the lowest compressibility. The consequence of bonding transition is that the compressional behavior of aegirine below ~24 GPa and above that pressure is quite different, with likely consequences for relevant thermodynamic parameters and ion diffusion coefficients.« less

Atomistic characterisation of Li+ mobility and conductivity in Li(7-x)PS(6-x)Ix argyrodites from molecular dynamics simulations, solid-state NMR, and impedance spectroscopy.

PubMed

Pecher, Oliver; Kong, Shiao-Tong; Goebel, Thorsten; Nickel, Vera; Weichert, Katja; Reiner, Christof; Deiseroth, Hans-Jörg; Maier, Joachim; Haarmann, Frank; Zahn, Dirk

2010-07-26

The atomistic mechanisms of Li(+) ion mobility/conductivity in Li(7-x)PS(6-x)I(x) argyrodites are explored from both experimental and theoretical viewpoints. Ionic conductivity in the title compound is associated with a solid-solid phase transition, which was characterised by low-temperature differential scanning calorimetry, (7)Li and (127)I NMR investigations, impedance measurements and molecular dynamics simulations. The NMR signals of both isotopes are dominated by anisotropic interactions at low temperatures. A significant narrowing of the NMR signal indicates a motional averaging of the anisotropic interactions above 177+/-2 K. The activation energy to ionic conductivity was assessed from both impedance spectroscopy and molecular dynamics simulations. The latter revealed that a series of interstitial sites become accessible to the Li(+) ions, whilst the remaining ions stay at their respective sites in the argyrodite lattice. The interstitial positions each correspond to the centres of tetrahedra of S/I atoms, and differ only in terms of their common corners, edges, or faces with adjacent PS(4) tetrahedra. From connectivity analyses and free-energy rankings, a specific tetrahedron is identified as the key restriction to ionic conductivity, and is clearly differentiated from local mobility, which follows a different mechanism with much lower activation energy. Interpolation of the lattice parameters as derived from X-ray diffraction experiments indicates a homogeneity range for Li(7-x)PS(6-x)I(x) with 0.97 < or = x < or = 1.00. Within this range, molecular dynamics simulations predict Li(+) conductivity at ambient conditions to vary considerably.

Syntheses, spectral characterization, X-ray studies and in vitro cytotoxic activities of triorganotin(IV) derivatives of p-substituted N-methylbenzylaminedithiocarbamates

NASA Astrophysics Data System (ADS)

Khan, Naqeebullah; Farina, Yang; Mun, Lo Kong; Rajab, Nor Fadilah; Awang, Normah

2014-11-01

Two new organotin(IV) complexes of the type R3SnL, where (L = p-bromo-N-methylbenzylaminedithiocarbamate and p-fluoro-N-methylbenzylaminedithiocarbamate, and R = phenyl) have been synthesized in 1:1 molar ratio with good yields and isolated as crystalline solids. The newly synthesized compounds gave fairly sharp melting points indicating that the compounds were pure. A systematic investigation of the derivatives were carried out both in solid and in solution and were suitably characterized by elemental analysis, FT-IR, 1H, 13C, 119Sn NMR spectroscopies. The dithiocarbamate ligands chelated to the tin metal monodentately using only one sulfur atom showing a pair of bands due to ν(Cdbnd S) below 1000 cm-1. This phenomenon was supported by the occurrence of new medium to weak absorptions in the region 411-545, in the spectra of complexes, assigned to ν(Snsbnd S) and ν(Snsbnd C). The crystal structures of the two triorganotin(IV) complexes have been determined by X-ray crystallography. Both the complexes crystallized in the monoclinic, P2(1)/n space group. The spectral investigations and single crystal X-ray diffraction data illustrate that the two dithiocarbamato ligands in the triphenyltin(IV) derivatives 1 and 2 are monodentate and the geometry at tin is best described as a distorted tetrahedron. The in vitro antiproliferative tests of these two derivatives on three human cell lines, leukemic lymphoblastoma Jurkat cells, lymphoblastoma K-562 cells, hepatoblastoma HepG2 cells and one mouse fibroblast cells L929 show dose-dependent decrease of cell proliferation in all cell lines.

A Density Functional Theory Investigation of Nin , Pdn , and Ptn Clusters (n=1-4) Adsorbed on Buckminsterfullerene.

PubMed

Pham, Nguyet N T; Le, Hung M

2017-05-19

In this study, we examine the adsorptions of Ni, Pd, and Pt clusters on C 60 by using a computational approach. Our calculation results show that the base structure of C 60 can host Ni n /Pd n /Pt n (n=1-4) clusters with good adsorption stability and the complexes establish either two or no unpaired electrons. The binding energy of Pd and Pt clusters increases as the number of metal atoms increases, implying that the coverage of C 60 with Pd or Pt preferentially establishes a large-size metal cluster. A single metal atom favorably occupies the C-C bridge site. For dimer clusters, the three metals of interest share a similar binding fashion, in which two metal atoms establish direct interactions with the C-C bridge sites. For trimer adsorptions, the formation of linear and triangular structures is observed. Both Pt 3 and Ni 3 preferably constitute isosceles triangles on C 60 , whilst Pd 3 favorably establishes a linear shape. Finally, for each of the Ni 4 and Pd 4 adsorption cases, we observed three stable binding configurations: rhombus, tetrahedron, and Y-form. Whereas Ni 4 establishes a tetrahedral form, Pd 4 attains the most stable form with the Y-shape geometry on C 60 . Overall, we observe that the trend of Pd binding to C 60 tends to go beyond the fashion of Ni and Pt. In terms of magnetic alignment, the Pd n -C 60 systems seem to be non-magnetic in most cases, unlike the Ni and Pt cases, the structures of which possess magnetic moments of 2 μB in their most stable forms. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

High power factor in thiospinels Cu2 T r Ti3S8 ( T r = Mn, Fe, Co, Ni) arising from TiS6 octahedron network

NASA Astrophysics Data System (ADS)

Hashikuni, Katsuaki; Suekuni, Koichiro; Usui, Hidetomo; Ohta, Michihiro; Kuroki, Kazuhiko; Takabatake, Toshiro

2016-10-01

Thermoelectric properties and electronic structures of n-type thiospinels Cu2T r Ti3S8 composed of CuS4 tetrahedron and (Tr/Ti)S6 octahedron network have been studied for T r = Mn, Fe, Co, and Ni. The samples with T r = Mn, Co, and Ni exhibit metallic behaviors in the electrical resistivity (ρ) and rather large and negative thermopower (S), leading to a high power factor (S2/ρ) of 0.4-0.6 mW/K2 m at 650 K. In addition to the superior electrical properties, relatively low thermal conductivity of ˜2 W/Km gives rise to a dimensionless figure of merit ZT reaching 0.16-0.18 at 650 K. The analysis of the temperature dependent magnetic susceptibility indicates that the Mn, Fe, and Ni ions are in high-spin divalent states while the Co2+ ion is in a low-spin nonmagnetic state. This electronic state for the Co2+ in Cu2CoTi3S8 is consistent with our first-principles electronic structure calculation indicating that the Fermi level lies in the conduction bands composed mainly of Ti-3d, Co-3d, and S-3p orbitals. The Ti-3d and S-3p orbitals forming the octahedron network likely results in high power factors irrespective of Tr elements. The addition of Co-3d orbitals makes a peak with steep slope in the density of states near the Fermi level, leading to the further enhanced power factor.

Hydroxypropyl-β-CD vs. its α-homologue for a 3D modified polyrotaxane network formation and properties: the relationship between modified CD and polymer revealed through comparison.

PubMed

Li, Zhao; Zheng, Zhen; Su, Shan; Yu, Lin; Wang, Xinling

2016-09-14

The threading mechanism of the hydroxypropyl-cyclodextrin (Hy-CD)/tetrahedron-like poly(ethylene glycol) (tetra-PEG) based host-guest complex and the relationship between Hy-CD and poly(ethylene oxide) (PEO) in the three-dimensional modified polyrotaxane (PR) formed by the complex were revealed through the comparison between Hy-β-CD/tetra-PEG and Hy-α-CD/tetra-PEG based systems from the macroscopic material view to the microscopic molecular view. The complexation between Hy-CD and tetra-PEG in water experiences a threading-dethreading-rethreading process which is controlled by the intermolecular interaction intensity or molecular hindrance depending on the feed ratio of Hy-CD to tetra-PEG. In the 3D modified PR, the methyl group of the Hy part on one Hy-CD can insert into the cavity of the adjacent Hy-CD and interacts with both the interior surface of the cavity and the PEO segment within the cavity if the cavity of Hy-CD is large enough. The threaded Hy-CD in the PR straightens the chain of PEO and suppresses the segment motion of the PEO. With the decrease of the cavity size of Hy-CD, the degree of suppression on the segment motion of PEO increases. Hy-CD threaded on the PEO chain can also deform when the 3D modified PR is compressed, and the degree of deformation increases with the increase of the cavity size of Hy-CD. These results of the modified CD/PEG based complex system set it apart from the unmodified CD/PEG based one, and reveal the structure-property relationship of this new type of Hy-CD/tetra-PEG based 3D modified PR material.

Ultrasensitive and Multiple Disease-Related MicroRNA Detection Based on Tetrahedral DNA Nanostructures and Duplex-Specific Nuclease-Assisted Signal Amplification.

PubMed

Xu, Fang; Dong, Haifeng; Cao, Yu; Lu, Huiting; Meng, Xiangdan; Dai, Wenhao; Zhang, Xueji; Al-Ghanim, Khalid Abdullah; Mahboob, Shahid

2016-12-14

A highly sensitive and multiple microRNA (miRNA) detection method by combining three-dimensional (3D) DNA tetrahedron-structured probes (TSPs) to increase the probe reactivity and accessibility with duplex-specific nuclease (DSN) for signal amplification for sensitive miRNA detection was proposed. Briefly, 3D DNA TSPs labeled with different fluorescent dyes for specific target miRNA recognition were modified on a gold nanoparticle (GNP) surface to increase the reactivity and accessibility. Upon hybridization with a specific target, the TSPs immobilized on the GNP surface hybridized with the corresponding target miRNA to form DNA-RNA heteroduplexes, and the DSN can recognize the formed DNA-RNA heteroduplexes to hydrolyze the DNA in the heteroduplexes to produce a specific fluorescent signal corresponding to a specific miRNA, while the released target miRNA strands can initiate another cycle, resulting in a significant signal amplification for sensitive miRNA detection. Different targets can produce different fluorescent signals, leading to the development of a sensitive detection for multiple miRNAs in a homogeneous solution. Under optimized conditions, the proposed assay can simultaneously detect three different miRNAs in a homogeneous solution with a logarithmic linear range spanning 5 magnitudes (10 -12 -10 -16 ) and achieving a limit of detection down to attomolar concentrations. Meanwhile, the proposed miRNA assay exhibited the capability of discriminating single bases (three bases mismatched miRNAs) and showed good eligibility in the analysis of miRNAs extracted from cell lysates and miRNAs in cell incubation media, which indicates its potential use in biomedical research and clinical analysis.

NMR Evidences of the Coupling between Conduction Electrons and Molecular Degrees of Freedom in the Exotic Member of the Bechgaard Salt (TMTSF)2FSO3

NASA Astrophysics Data System (ADS)

Satsukawa, Hidetaka; Yajima, Akio; Hiraki, Ko-ichi; Takahashi, Toshihiro; Kang, Haeyong; Jo, Younjung; Kang, Woun; Chung, Ok-Hee

2016-12-01

We performed 77Se- and 19F-NMR measurements on single crystals of (TMTSF)2FSO3 to characterize the electronic structures of different phases in the temperature-pressure phase diagram, determined by precise transport measurements [Jo et al., Phys. Rev. B 67, 014516 (2003)]. We claim that such varieties of electronic states in the refined phase diagram are caused by strong couplings of the conduction electrons with FSO3 anions, especially with the permanent electric dipoles on the anions. We suggest that as temperature decreases, the FSO3 anions form orientational ordering through two steps; first, only the tetrahedrons form an orientational order leaving the orientations of the electronic dipoles in random (transition I); then the dipoles form a perfect orientational order at a lower temperature (transition II). In the intermediate temperature range between transitions I and II, we found an appreciable enhancement of homogeneous and inhomogeneous widths of the 77Se-NMR spectrum. From the analysis of the angular dependence of the linewidth, we attributed these anomalies to the intramolecular charge disproportionation or imbalance and its slow dynamics caused by the coupling with the permanent electric dipole of the anion. Results of 19F-NMR relaxation and lineshape measurements support this picture very well. Electronic structures at higher pressures up to 1.25 GPa are discussed on the basis of the results of the 77Se- and 19F-NMR measurements.

"mysterium Cosmographicum", for Orchestra, Narrator/actor, and Computer Music on Tape. (with Original Composition)

NASA Astrophysics Data System (ADS)

Keefe, Robert Michael

Mysterium Cosmographicum is a musical chronicle of an astronomy treatise by the German astronomer Johannes Kepler (1571-1630). Kepler's Mysterium Cosmographicum (Tubingen, 1596), or "Secret of the Universe," was a means by which he justified the existence of the six planets discovered during his lifetime. Kepler, through flawless a priori reasoning, goes to great lengths to explain that the reason there are six and only six planets (Mercury, Venus, Earth, Mars, Jupiter, and Saturn) is because God had placed one of the five regular solids (tetrahedron, cube, octa-, dodeca-, and icosahedron) around each orbiting body. Needless to say, the publication was not very successful, nor did it gain much comment from Kepler's peers, Galileo Galilei (1564-1642) and Tycho Brahe (1546-1601). But hidden within the Mysterium Cosmographicum, almost like a new planet waiting to be discovered, is one of Kepler's three laws of planetary motion, a law that held true for planets discovered long after Kepler's lifetime. Mysterium Cosmographicum is a monologue with music in three parts for orchestra, narrator/actor, and computer music on tape. All musical data structures are generated via an interactive Pascal computer program that computes latitudinal and longitudinal coordinates for each of the nine planets as seen from a fixed point on Earth for any given time frame. These coordinates are then mapped onto selected musical parameters as determined by the composer. Whenever Kepler reads from his treatise or from a lecture or correspondence, the monologue is supported by orchestral planetary data generated from the exact place, date, and time of the treatise, lecture, or correspondence. To the best of my knowledge, Mysterium Cosmographicum is the first composition ever written that employs planetary data as a supporting chronology to action and monologue.

One Ion to Rule Them All: Combined Antibacterial, Osteoinductive and Anticancer Properties of Selenite-Incorporated Hydroxyapatite

PubMed Central

Uskoković, Vuk; Iyer, Maheshwar Adiraj; Wu, Victoria M.

2017-01-01

Although hydroxyapatite (HAp) has been doped with dozens of different ions, the quest for an ion imparting a combination of properties conducive to bone healing is still ongoing. Because of its protean potency and the similarity in size and shape to the phosphate tetrahedron, selenite ion presents a natural ionic substitute in HAp. The incorporation of selenite into synthetic HAp using two different methods – co-precipitation and ion-exchange sorption - was studied for its effect on crystal properties and on a triad of biological responses: antibacterial, anticancer and osteoinductive. Co-precipitation yielded HAp with higher selenite contents than sorption and the stoichiometry of HAp richest in selenite was represented as Ca9.75(PO4)5.75(SeO3)0.25(OH)1.75. Crystallinity of HAp decreased in direct proportion with the amount of selenite incorporated. Because of their lower selenite content, HAp powders prepared by ion-exchange exhibited a consistently higher crystallinity compared to the co-precipitated ones. Annealing partially recovered the crystallinity, yet the difference in crystallinity between powders prepared by co-precipitation and by ion-exchange remained, suggesting that the amorphization is mainly due to structural incorporation of selenite, not its effect on the crystal growth kinetics. The addition of selenite changed the morphology of HAp nanoparticles from acicular to rounded and affected the crystal lattice parameters in different ways depending on whether the powders were annealed or not. As for the annealed powders, the incorporation of selenite contracted the lattice in both a and c crystallographic directions. In the agar diffusion assay, the effectiveness of HAp was more dependent on the presence or absence of selenite in it than on its concentration and was highest against E. coli and S. aureus, moderately high against S. enteritidis and ineffective against P. aeruginosa. In liquid inoculation tests, on the other hand, the antibacterial activity of HAp was directly proportional to the amount of selenite contained in it. The viability of K7M2 osteosarcoma cells decreased in direct proportion with the amount of selenite in HAp and was significantly different from the untreated control and from pure HAp at contents equal to or higher than 1.9 wt.%. In contrast, no reduction was observed in the viability of primary fibroblasts treated with HAp incorporating different amounts of selenite ions, suggesting their potentially selective anticancer activity: lethal for the cancer cells and harmless for the healthy cells. Finally, mRNA expression of bone gamma-carboxyglutamate protein (BGLAP3) was higher in differentiated MC3T3-E1 osteoblastic cells treated with selenite-incorporated HAp particles than in cells treated with pure HAp. The osteoinductive effect was due to an overall higher metabolic activity of cells treated with the particles and not due to increased proliferation. In such a way, a triad of antibacterial, osteoinductive and anticancer activities was attributed to selenite-incorporated HAp. PMID:28944060

Tululite, Ca14(Fe3+,Al)(Al,Zn,Fe3+,Si,P,Mn,Mg)15O36: a new Ca zincate-aluminate from combustion metamorphic marbles, central Jordan

NASA Astrophysics Data System (ADS)

Khoury, Hani N.; Sokol, Ella V.; Kokh, Svetlana N.; Seryotkin, Yurii V.; Nigmatulina, Elena N.; Goryainov, Sergei V.; Belogub, Elena V.; Clark, Ian D.

2016-02-01

Tululite (Ca14(Fe3+,Al)(Al,Zn,Fe3+,Si,P,Mn,Mg)15O36 (the hypothetical end-member formula Ca14{Fe3+O6}[SiO4][Zn5Al9]O26) (IMA2014-065) is a new natural Ca zincate-aluminate, identified in medium-temperature (800-850 °C) combustion metamorphic (CM) spurrite-fluorellestadite marbles from central Jordan. The type locality (Tulul Al Hammam area) is situated in the northern part of the Siwaqa complex, the largest area of the "Mottled Zone" Formation in the Dead Sea region. The marbles originated from bitumen-rich chalky marine sediments of the Maastrichtian-Paleogene Muwaqqar Chalk Marl Formation, which have low clay content (and, consequently, low Al) and high Zn, Cd, and U enrichments. The bulk CM rocks derived from the low-Al protolith have unusually high (Zn + Cd)/Al ratios ( 0.2) and, as a result, a mineralogy with negligibly small percentages of Ca aluminates having low Ca:Al molar ratios (minerals of mayenite supergroup, Ca:Al = 6:7) common to most of calcareous CM rocks in the Mottled Zone. Instead, the mineral assemblage of the Zn-rich marbles contains tululite, with high Ca:Al = 2.55 molar ratios and Zn substituting for a large portion of Al (Zn:Al = 1.1). Tululite occurs in thin clusters as irregular grains with indented outlines (20-100 μm in size), having typical open-work textures associated with rock-forming calcite, fluorellestadite, spurrite, and accessory Zn-rich periclase, lime-monteponite solid solutions, calcium uranates, and zincite. Marbles also bear brownmillerite, dorrite, fluormayenite, high-fluorine Ca aluminate, and lakargiite. Secondary phases are brucite, gel-like calcium silicate hydrates and calcium silicate aluminate hydrates, including Zn- and U-bearing and Cd-rich compounds, Si-bearing hydrated compounds after calcium uranates, and basic Cd chlorides. The empirical formula of the holotype tululite (a mean of 32 analyses) is (Ca13.29Cd0.75)Σ14.04(Al5.46Zn5.20Fe3+ 2.23Si0.95Mn3+ 1.01Mg0.78P0.41)Σ16.04O36. Tululite is cubic, space group F23; a = 14.9346(4) Å; V = 3331.07(15) Å3, Z = 4. The strongest lines of the X-ray powder-diffraction pattern [ d, Å - ( I obs )] are: 2.874(57), 2.640 (100), 2.524(42), 2.278(41), 1.760(54), 1.725(25), 1.524(33), 1.500(33). The crystal structure was solved from single-crystal X-ray diffraction data and refined to wR2 = 0.0672 on the basis of 913 unique reflections with I 0 > 2σ( I). Tululite belongs to a group of compounds with the general formula Ca14 MT 15O35+ x (0 ≤ x ≤ 1), and is a new structure type. The tetrahedral framework of tululite structure is formed by T7O13 secondary building units (SBU), which consist of four corner-linked tetrahedra sharing a common oxygen atom and three tetrahedra sharing two O atoms with the neighbor SBU. Ca2+ cations occupy three positions; two of them also contain a minor amount of Cd2+. The Ca sites surround an island (Fe3+,Al)O6 octahedron and a (Si,P)O4 tetrahedron in the centers of framework cages at the junction of eight SBUs. The (Fe3+,Al)O6 octahedron is coordinated by fourteen Ca positions into a 6-capped cube, whereas the (Si,P)O4 tetrahedron is coordinated by six Ca positions into a regular octahedron. The structural formula of tululite is Ca14{Fe3+O6}M1[(Si,P)O4]T1[(Al,Zn)7O13]2 T2-T4. The mineral is yellow with greenish tint, transparent with vitreous luster, non-fluorescent under ultraviolet light, and showing neither parting nor cleavage; Mohs hardness is 6.5. The density calculated on the basis of the empirical formula is 3.826 g/cm3. Its Raman spectrum shows strong bands at 522, 550 and 636 cm-1 and weak bands at 199, 260, 295, 456, and 754 cm-1.

Polymorphism in the Sc 2Si 2O 7-Y 2Si 2O 7 system

NASA Astrophysics Data System (ADS)

Escudero, Alberto; Alba, María D.; Becerro, Ana. I.

2007-04-01

This paper examines the structural changes with temperature and composition in the Sc 2Si 2O 7-Y 2Si 2O 7 system; members of this system are expected to form in the intergranular region of Si 3N 4 and SiC structural ceramics when sintered with the aid of Y 2O 3 and Sc 2O 3 mixtures. A set of different compositions have been synthesized using the sol-gel method to obtain a xerogel, which has been calcined at temperatures between 1300 and 1750 °C during different times. The temperature-composition diagram of the system, obtained from powder XRD data, is dominated by the β- RE2Si 2O 7 polymorph, with γ- RE2Si 2O 7 and δ- RE2Si 2O 7 showing very reduced stability fields. Isotherms at 1300 and 1600 °C have been analysed in detail to evaluate the solid solubility of the components. Although, the XRD data show a complete solid solubility of β-Sc 2Si 2O 7 in β-Y 2Si 2O 7 at 1300 °C, the 29Si MAS-NMR spectra indicate a local structural change at x ca. 1.15 (Sc 2-xY xSi 2O 7) related to the configuration of the Si tetrahedron, which does not affect the long-range order of the β- RE2Si 2O 7 structure. Finally, it is interesting to note that, although Sc 2Si 2O 7 shows a unique stable polymorph ( β), Sc 3+ is able to replace Y 3+ in γ-Y 2Si 2O 7 in the compositional range 1.86⩽ x⩽2 (where x is Sc 2-xY xSi 2O 7) as well as in δ-Y 2Si 2O 7 for compositions much closer to the pure Y 2Si 2O 7.

Intra-molecular Charge Transfer and Electron Delocalization in Non-fullerene Organic Solar Cells

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Qinghe; Zhao, Donglin; Goldey, Matthew B.

Two types of electron acceptors were synthesized by coupling two kinds of electron-rich cores with four equivalent perylene diimides (PDIs) at the a position. With fully aromatic cores, TPB and TPSe have pi-orbitals spread continuously over the whole aromatic conjugated backbone, unlike TPC and TPSi, which contain isolated PDI units due to the use of a tetrahedron carbon or silicon linker. Density functional theory calculations of the projected density of states showed that the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) for TPB are localized in separate regions of space. Further, the LUMO of TPB showsmore » a greater contribution from the orbitals belonging to the connective core of the molecules than that of TPC. Overall, the properties of the HOMO and LUMO point at increased intra-molecular delocalization of negative charge carriers for TPB and TPSe than for TPC and TPSi and hence at a more facile intra-molecular charge transfer for the former. The film absorption and emission spectra showed evidences for the inter -molecular electron delocalization in TPB and TPSe, which is consistent with the network structure revealed by X-ray diffraction studies on single crystals of TPB. These features benefit the formation of charge transfer states and/or facilitate charge transport. Thus, higher electron mobility and higher charge dissociation probabilities under J(sc) condition were observed in blend films of TPB:PTB7-Th and TPSe:PTB7-Th than those in TPC:PTB7Th and TPSi:PTB7-Th blend films. As a result, the J(sc) and fill factor values of 15.02 mA/cm(2), 0.58 and 14.36 mA/cm(2), 0.55 for TPB- and TPSe-based solar cell are observed, whereas those for TPC and TPSi are 11.55 mA/cm2, 0.47 and 10.35 mA/cm(2), 0.42, respectively.« less

Rhombohedrally Distorted γ-Au 5–x Zn 8+y Phases in the Au–Zn System

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thimmaiah, Srinivasa; Miller, Gordon J.

2013-02-04

The region of the Au–Zn phase diagram encompassing γ-brass-type phases has been studied experimentally from 45 to 85 atom % Zn. The γ phases were obtained directly from the pure elements by heating to 680 °C in evacuated silica tubes, followed by annealing at 300 °C. Powder X-ray and single-crystal diffraction studies show that γ-“Au5Zn8” phases adopt a rhombohedrally distorted Cr5Al8 structure type rather than the cubic Cu5Zn8 type. The refined compositions from two single crystals extracted from the Zn- and Au-rich loadings are Au4.27(3)Zn8.26(3)γ0.47 (I) and Au4.58(3)Zn8.12(3)γ0.3 (II), respectively (γ = vacancy). These (I and II) refinements indicated bothmore » nonstatistical mixing of Au and Zn atoms as well as partially ordered vacancy distributions. The structures of these γ phases were solved in the acentric space group R3m (No. 160, Z = 6), and the observed lattice parameters from powder patterns were found to be a = 13.1029(6) and 13.1345(8) Å and c = 8.0410(4) and 8.1103(6) Å for crystals I and II, respectively. According to single-crystal refinements, the vacancies were found on the outer tetrahedron (OT) and octahedron (OH) of the 26-atom cluster. Single-crystal structural refinement clearly showed that the vacancy content per unit cell increases with increasing Zn, or valence-electron concentration. Electronic structure calculations, using the tight-binding linear muffin-tin orbital method with the atomic-sphere approximation (TB-LMTO-ASA) method, indicated the presence of a well-pronounced pseudogap at the Fermi level for “Au5Zn8” as the representative composition, an outcome that is consistent with the Hume–Rothery interpretation of γ brass.« less

The Mars Pathfinder Mission

NASA Astrophysics Data System (ADS)

Golombek, M. P.

1996-09-01

The Mars Pathfinder mission is a Discovery class mission that will place a small lander and rover on the surface of Mars on July 4, 1997. The Pathfinder flight system is a single small lander, packaged within an aeroshell and back cover with a back-pack-style cruise stage. The vehicle will be launched, fly independently to Mars, and enter the atmosphere directly on approach behind the aeroshell. The vehicle is slowed by a parachute and 3 small solid rockets before landing on inflated airbags. Petals of a small tetrahedron shaped lander open up, to right the vehicle. The lander is solar powered with batteries and will operate on the surface for up to a year, downlinking data on a high-gain antenna. Pathfinder will be the first mission to use a rover, with 3 imagers and an alpha proton X-ray spectrometer, to characterize the rocks and soils in a landing area over hundreds of square meters on Mars, which will provide a calibration point or "ground truth" for orbital remote sensing observations. The rover (includes a series of technology experiments), the instruments (including a stereo multispectral surface imager on a pop up mast and an atmospheric structure instrument-surface meteorology package) and the telemetry system will allow investigations of: the surface morphology and geology at meter scale, the petrology and geochemistry of rocks and soils, the magnetic properties of dust, soil mechanics and properties, a variety of atmospheric investigations and the rotational and orbital dynamics of Mars. Landing downstream from the mouth of a giant catastrophic outflow channel, Ares Vallis, offers the potential of identifying and analyzing a wide variety of crustal materials, from the ancient heavily cratered terrain, intermediate-aged ridged plains and reworked channel deposits, thus allowing first-order scientific investigations of the early differentiation and evolution of the crust, the development of weathering products and early environments and conditions on Mars.

Heating-induced phase transformation in zeolite brewsterite: new 4- and 5-coordinated (Si,Al) sites

NASA Astrophysics Data System (ADS)

Alberti, A.; Sacerdoti, M.; Quartieri, S.; Vezzalini, G.

The dehydration-rehydration processes and phase transformations of brewsterite (space group P21/m, ideal formula (Sr,Ba)Al2Si6O16.5H2O) were studied by single crystal X-ray diffraction on two samples heated in an evacuated capillary for 24 h at 280°C and 330°C, respectively, and then cooled to room temperature. After the data collection, the capillary of the crystal heated at 280°C was broken, the sample was kept at room conditions for one month, and diffraction data were recollected. Brewsterite heated in vacuum at 280°C shows a strong decrease of the unit cell volume (about 10%) and the statistical breaking of the T1-O7-T2 bridge of the 4-ring of the 4254 PBU. T1 cation, in 31% of cases, migrates to a new tetrahedral site, which shares three vertices with the previously occupied one; the fourth vertex is on the mirror plane, and joins two adjacent layers. T2 cation, in 20% of cases, migrates to a new site, which is characterized by a 5-fold coordination. This coordination polyhedron shares three vertices with the previously occupied tetrahedron; the fourth vertex is on the mirror plane, and joins two adjacent layers; the fifth one is unshared. The formation of these new T-O-T bridges prevents the re-expansion and rehydration of the heated brewsterite; as a consequence, the crystal brought back to room conditions does not show any noticeable structural difference with respect to that heated at 280°C. The exchangeable cations, which occupy only one extraframework site in the untreated brewsterite, spread over several sites. The sample heated at 330°C shows a further decrease in the unit cell volume of about 2% with respect to the sample heated at 280°C, and an increase in the migration percentage of T1 and T2 cations to the new sites.

Quinoa - Adaptive Computational Fluid Dynamics, 0.2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bakosi, Jozsef; Gonzalez, Francisco; Rogers, Brandon

Quinoa is a set of computational tools that enables research and numerical analysis in fluid dynamics. At this time it remains a test-bed to experiment with various algorithms using fully asynchronous runtime systems. Currently, Quinoa consists of the following tools: (1) Walker, a numerical integrator for systems of stochastic differential equations in time. It is a mathematical tool to analyze and design the behavior of stochastic differential equations. It allows the estimation of arbitrary coupled statistics and probability density functions and is currently used for the design of statistical moment approximations for multiple mixing materials in variable-density turbulence. (2) Inciter,more » an overdecomposition-aware finite element field solver for partial differential equations using 3D unstructured grids. Inciter is used to research asynchronous mesh-based algorithms and to experiment with coupling asynchronous to bulk-synchronous parallel code. Two planned new features of Inciter, compared to the previous release (LA-CC-16-015), to be implemented in 2017, are (a) a simple Navier-Stokes solver for ideal single-material compressible gases, and (b) solution-adaptive mesh refinement (AMR), which enables dynamically concentrating compute resources to regions with interesting physics. Using the NS-AMR problem we plan to explore how to scale such high-load-imbalance simulations, representative of large production multiphysics codes, to very large problems on very large computers using an asynchronous runtime system. (3) RNGTest, a test harness to subject random number generators to stringent statistical tests enabling quantitative ranking with respect to their quality and computational cost. (4) UnitTest, a unit test harness, running hundreds of tests per second, capable of testing serial, synchronous, and asynchronous functions. (5) MeshConv, a mesh file converter that can be used to convert 3D tetrahedron meshes from and to either of the following formats: Gmsh, (http://www.geuz.org/gmsh), Netgen, (http://sourceforge.net/apps/mediawiki/netgen-mesher), ExodusII, (http://sourceforge.net/projects/exodusii), HyperMesh, (http://www.altairhyperworks.com/product/HyperMesh).« less

Evidence for a composite organic–inorganic fabric of belemnite rostra: Implications for palaeoceanography and palaeoecology

DOE PAGES

Hoffmann, Rene; Richter, D. K.; Neuser, R. D.; ...

2016-06-11

Carbonate skeletons of fossil marine organisms are widely used to reconstruct palaeoceanographic parameters. Specifically, the geochemistry of Jurassic and Cretaceous belemnite rostra is traditionally interpreted to represent near sea-surface seawater properties. More recently, an increasing number of workers, have reported significant scatter in geochemical data (e.g., δ 18O, δ 13C, element/Ca ratio) when comparing rostra from the same stratigraphic level or within a single belemnite rostrum. This scatter is not explained by differential diagenetic overprint alone. Here we report petrographic evidence on the primary ultrastructure of rostra of Megateuthis (Middle Jurassic) and Belemnitella and Gonioteuthis (Late Cretaceous). The biogenic ultrastructuremore » consists of a filigree framework of triaxial branches and tetrahedrons of variable size forming a honeycomb-like network. Data presented here suggest that these rostra yielded as much as 50 to 90% primary pore space. On the level of a working hypothesis – and in analogy with modern cephalopods – we propose that the pore space was formerly filled with body fluid and/or organic compounds during the life time of these organisms. Intra-rostral porosity was post mortem occluded by earliest diagenetic isopachous calcite cements of a non-biogenic origin. These may have been precipitated due to increased alkalinity related to the decay of organic matter. If this holds true, then the resulting fabric represents a composite biogenic/abiogenic structure. In order to optically separate the two calcite phases forming a single calcite fibre, we employed a wide range of state-of-the-art analytical tools to thin sections and ultra-thin sections of well-preserved specimens. Finally, pending a verification of these well-supported ultrastructural data by means of high-resolution geochemical analyses from biogenic and abiogenic phases, we suggest that these findings have significance for those using belemnite rostra as archives of their palaeoenvironment.« less

Evidence for a composite organic-inorganic fabric of belemnite rostra: Implications for palaeoceanography and palaeoecology

NASA Astrophysics Data System (ADS)

Hoffmann, R.; Richter, D. K.; Neuser, R. D.; Jöns, N.; Linzmeier, B. J.; Lemanis, R. E.; Fusseis, F.; Xiao, X.; Immenhauser, A.

2016-07-01

Carbonate skeletons of fossil marine organisms are widely used to reconstruct palaeoceanographic parameters. Specifically, the geochemistry of Jurassic and Cretaceous belemnite rostra is traditionally interpreted to represent near sea-surface seawater properties. More recently, an increasing number of workers, have reported significant scatter in geochemical data (e.g., δ18O, δ13C, element/Ca ratio) when comparing rostra from the same stratigraphic level or within a single belemnite rostrum. This scatter is not explained by differential diagenetic overprint alone. Here we report petrographic evidence on the primary ultrastructure of rostra of Megateuthis (Middle Jurassic) and Belemnitella and Gonioteuthis (Late Cretaceous). The biogenic ultrastructure consists of a filigree framework of triaxial branches and tetrahedrons of variable size forming a honeycomb-like network. Data presented here suggest that these rostra yielded as much as 50 to 90% primary pore space. On the level of a working hypothesis - and in analogy with modern cephalopods - we propose that the pore space was formerly filled with body fluid and/or organic compounds during the life time of these organisms. Intra-rostral porosity was post mortem occluded by earliest diagenetic isopachous calcite cements of a non-biogenic origin. These may have been precipitated due to increased alkalinity related to the decay of organic matter. If this holds true, then the resulting fabric represents a composite biogenic/abiogenic structure. In order to optically separate the two calcite phases forming a single calcite fibre, we employed a wide range of state-of-the-art analytical tools to thin sections and ultra-thin sections of well-preserved specimens. Pending a verification of these well-supported ultrastructural data by means of high-resolution geochemical analyses from biogenic and abiogenic phases, we suggest that these findings have significance for those using belemnite rostra as archives of their palaeoenvironment.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barahona, P., E-mail: pbaraho@ucm.cl; Galdámez, A., E-mail: agaldamez@uchile.cl; López-Vergara, F.

CuTi{sub 2−x}M{sub x}S{sub 4} (M=Fe, Mn, Co; x=0.3, 0.5) and CuCr{sub 2−x}Ti{sub x}Se{sub 4} (x=0.3, 0.5, 0.7) chalcospinels were synthesized by conventional solid-state reactions. Their crystal structures were determined by single-crystal X-ray diffraction. All of the phases crystallized in cubic spinel-type structures (space group, Fd3{sup ¯}m). For all of the chalcospinel compounds, the edge-length distortion parameter (ELD) indicated that the most distorted polyhedron was Q[(Ti,M){sub 3}Cu], which displayed an ∼8% distortion from an ideal tetrahedron structure (Q=S or Se). The Mn-based thiospinel CuMn{sub 0.3}Ti{sub 1.7}S{sub 4} is paramagnetic, whereas the Fe-based thiospinels (CuTi{sub 2−x}Fe{sub x}S{sub 4}; x=0.3 and 0.7) aremore » strongly antiferromagnetic due to their spin-glass states. The magnetic susceptibility measurements indicated ferromagnetic behavior for the selenospinels (CuCr{sub 2−x}Ti{sub x}Se{sub 4}; x=0.3, 0.5 and 0.7). - Graphical abstract: View along [1 0 0] of CuCr{sub 2−x}Ti{sub x}Se{sub 4} crystal structure showing tetrahedral and octahedral units. To the right, experimental X-ray powder diffraction pattern of CuCr{sub 1.7}Ti{sub 0.3}Se{sub 4} (top) in compared (in a like-mirror representation) to a simulated X-ray pattern from single-crystal data (bottom). - Highlights: • Chalcogenides belong to the family of compounds spinel-type. • Resolved single crystals of the solid solutions have space group Fd-3m. • The distortion of the tetrahedral and octahedral volume were calculated. • These solid solutions shows a ferromagnetic or spin-glass behavior.« less

Bimetallic lanthanide amido complexes as highly active initiators for the ring-opening polymerization of lactides.

PubMed

Sun, Song; Nie, Kun; Tan, Yufang; Zhao, Bei; Zhang, Yong; Shen, Qi; Yao, Yingming

2013-02-28

A series of neutral bimetallic lanthanide amido complexes supported by rigid phenylene bridged bis(β-diketiminate) ligands were synthesized, and their catalytic behavior for the polymerization of L-lactide and rac-lactide was explored. The amine elimination reaction of Ln[N(TMS)(2)](3)(μ-Cl)Li(THF)(3) with PARA-H(2), [PARA-H(2) = 2[2,6-(i)Pr(2)C(6)H(3)NHC(Me)C(H)C(Me)N]-(para-phenylene)] in a 2:1 molar ratio in THF at 25 °C afforded the corresponding bimetallic lanthanide amido complexes PARA-{Ln[N(SiMe(3))(2)](2)}(2) [Ln = Nd(1), Sm(2), Y(3)] in high isolated yields. Similar reaction of Nd[N(TMS)(2)](3)(μ-Cl)Li(THF)(3) with META-H(2), [META-H(2) = 2[2,6-(i)Pr(2)C(6)H(3)NHC(Me)C(H)C(Me)N]-(meta-phenylene)] at 90 °C in toluene for about 48 h gave META-{Nd[N(SiMe(3))(2)](2)}(2) (4). Complexes 1-4 were well characterized by elemental analysis, IR spectroscopy, and their definitive structures were confirmed by an X-ray crystal structure analysis. The coordination environment and coordination geometry around the metal atoms are similar in these complexes. Each of the metal atoms is four-coordinated with two nitrogen atoms from the N,N-chelating β-diketiminate unit, and two nitrogen atoms from two (Me(3)Si)(2)N- groups to form a distorted tetrahedron. These complexes can serve as highly active initiators for L-lactide polymerization in toluene. In addition, they also showed high activity towards rac-lactide polymerization in THF at room temperature, giving heterotactic-enriched polymers (P(r) ≈ 0.70), and complex 4 displays obviously higher activity in comparison with complex 1.

Lithium and potassium absorption, dehydroxylation temperature, and structural water content of aluminous smectites

USGS Publications Warehouse

Schultz, Leonard Gene

1969-01-01

X-ray analysis of Li+- and K+-saturated samples, differential thermal analysis (DTA), thermal gravimetric analysis (TGA), and chemical analysis of 83 samples enable a distinction to be made between Wyoming, Tatatilla, Otay, Chambers, and non-ideal types of montmorillonite, and between ideal and non-ideal types of beidellite. The Greene-Kelly Li+-test differentiates between the montmorillonites and beidellites. Re-expansion with ethylene glycol after K+-saturation and heating at 300°C depends upon total net layer charge and not upon location of the charge. Wyoming-type montmorillonites characteristically have low net layer charge and re-expand to 17 Å. whereas most other montmorillonites and beidellites have a higher net layer charge and re-expand to less than 17 Å.Major differences in dehydroxylation temperatures cannot be related consistently to the amount of Al3+-for-Si4+ substitution, nor to the amount of Mg, Fe, type of interlayer cations, or particle size. The major factor controlling temperature of dehydroxylation seems to be the amount of structural (OH). Of 19 samples analyzed by TGA, montmorillonites and the one ideal beidellite that give dehydroxylation endotherms on their DTA curves between 650° and 760°C all contain nearly the ideal amount of 4(OH) per unit cell, but the non-ideal montmorillonites and beidellites that give dehydroxylation peaks between 550° and 600°C do not. Non-ideal beidellites contain more than the ideal amount of structural (OH) and non-ideal montmorillonites seem to contain less, although the low temperature of dehydroxylation of the latter could also be due to other structural defects. Change in X-ray diffraction intensity of the 001 reflection during dehydroxylation suggests that the extra (OH) of beidellite occurs at the apex of SiO4 or AlO4 tetrahedrons with the H+ of the (OH)- polarized toward vacant cation sites in the octahedral sheet.

EPR and ESE of CuS4 complex in Cu(dmit)2: g-Factor and hyperfine splitting correlation in tetrahedral Cu-sulfur complexes

NASA Astrophysics Data System (ADS)

Hoffmann, Stanisław K.; Goslar, Janina; Lijewski, Stefan; Zalewska, Alina

2013-11-01

Pseudotetrahedral CuS4 complexes of Cu(dmit)2 compound in DMF solution were studied by EPR, UV-Vis and electron spin echo methods. After rapid freezing at 77 K a good glassy state is formed and the CuS4 complex has a D2d symmetry of a compressed tetrahedron with xy ground state and spin-Hamiltonian parameters g|| = 2.089, g⊥ = 2.026, A|| = 146 × 10-4 cm-1 and A⊥ = 30 × 10-4 cm-1. The complex is not deformed in the glassy state and is very rigid as indicated by the echo detected spectrum and by electron spin relaxation which is governed by reorientations of methyl groups of surrounding DMF molecules as shown by electron spin echo envelope modulation (ESEEM) spectrum. The g|| and A|| of Cu(dmit)2 and other CuS4 complexes collected in Peisach-Blumberg correlation diagram were analyzed using extended Molecular Orbital theory. We explain why the correlation line for copper-sulfur complexes has larger slope compared to the CuO4 and CuN4 tetrahedra. Along the correlation line the delocalization of unpaired electron density onto ligand is constant and varies from β = 0.78-0.83 for g|| in the range 2.06-2.10 of correlation diagram. The slope of the line is determined by the product of MO-coefficients αc1, where α is a parameter characterizing delocalization of unpaired electron in x2-y2 and c1 < 1 is a mixing parameter decreasing when 4p contribution grows. We found, unexpectedly, that αc1≈0.7 for all CuS4 complexes suggesting a correlation between degree of tetrahedral deformation and MO-parameters. MO-coefficients for Cu(dmit)2 are α = 0.753, β = 0.752 and c1 = 0.930 confirming a strong delocalization of unpaired electron in xy and x2-y2 orbitals.

Three-Dimensional High-Order Spectral Volume Method for Solving Maxwell's Equations on Unstructured Grids

NASA Technical Reports Server (NTRS)

Liu, Yen; Vinokur, Marcel; Wang, Z. J.

2004-01-01

A three-dimensional, high-order, conservative, and efficient discontinuous spectral volume (SV) method for the solutions of Maxwell's equations on unstructured grids is presented. The concept of discontinuous 2nd high-order loca1 representations to achieve conservation and high accuracy is utilized in a manner similar to the Discontinuous Galerkin (DG) method, but instead of using a Galerkin finite-element formulation, the SV method is based on a finite-volume approach to attain a simpler formulation. Conventional unstructured finite-volume methods require data reconstruction based on the least-squares formulation using neighboring cell data. Since each unknown employs a different stencil, one must repeat the least-squares inversion for every cell at each time step, or to store the inversion coefficients. In a high-order, three-dimensional computation, the former would involve impractically large CPU time, while for the latter the memory requirement becomes prohibitive. In the SV method, one starts with a relatively coarse grid of triangles or tetrahedra, called spectral volumes (SVs), and partition each SV into a number of structured subcells, called control volumes (CVs), that support a polynomial expansion of a desired degree of precision. The unknowns are cell averages over CVs. If all the SVs are partitioned in a geometrically similar manner, the reconstruction becomes universal as a weighted sum of unknowns, and only a few universal coefficients need to be stored for the surface integrals over CV faces. Since the solution is discontinuous across the SV boundaries, a Riemann solver is thus necessary to maintain conservation. In the paper, multi-parameter and symmetric SV partitions, up to quartic for triangle and cubic for tetrahedron, are first presented. The corresponding weight coefficients for CV face integrals in terms of CV cell averages for each partition are analytically determined. These discretization formulas are then applied to the integral form of the Maxwell equations. All numerical procedures for outer boundary, material interface, zonal interface, and interior SV face are unified with a single characteristic formulation. The load balancing in a massive parallel computing environment is therefore easier to achieve. A parameter is introduced in the Riemann solver to control the strength of the smoothing term. Important aspects of the data structure and its effects to communication and the optimum use of cache memory are discussed. Results will be presented for plane TE and TM waves incident on a perfectly conducting cylinder for up to fifth order of accuracy, and a plane wave incident on a perfectly conducting sphere for up to fourth order of accuracy. Comparisons are made with exact solutions for these cases.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, Jing; Chongqing University of Science and Technology, Chongqing 401331; Hu, Chenguo, E-mail: hucg@cqu.edu.cn

Graphical abstract: The flower-shaped barium vanadate was obtained for the first time. The photoluminescence and magnetic properties of the barium vanadate nanoflowers were investigated at room temperature. Research highlights: {yields} In the paper, the flower-shaped barium vanadate were obtained for the first time. The CHM method used here is new and simple for preparation of barium vanadate. {yields} The photoluminescence and magnetic properties of the barium vanadate nanoflowers were investigated at room temperature. The strong bluish-green emission was observed. {yields} The ferromagnetic behavior of the barium vanadate nanoflowers was found with saturation magnetization of about 83.50 x 10{sup -3} emu/g,more » coercivity of 18.89 Oe and remnant magnetization of 4.63 x 10{sup -3} emu/g. {yields} The mechanisms of PL and magnetic property of barium vanadate nanoflowers have been discussed. -- Abstract: The flower-shaped barium vanadate has been obtained by the composite hydroxide mediated (CHM) method from V{sub 2}O{sub 5} and BaCl{sub 2} at 200 {sup o}C for 13 h. XRD and XPS spectrum of the as-synthesized sample indicate it is hexagonal Ba{sub 3}V{sub 2}O{sub 8} with small amount of Ba{sub 3}VO{sub 4.8} coexistence. Scan electron microscope and transmission electron microscope display that the flower-shaped crystals are composed of nanosheets with thickness of {approx}20 nm. The UV-visible spectrum shows that the barium vanadate sample has two optical gaps (3.85 eV and 3.12 eV). Photoluminescence spectrum of the barium vanadate flowers exhibits a visible light emission centered at 492 and 525 nm which might be attributed to VO{sub 4} tetrahedron with T{sub d} symmetry in Ba{sub 3}V{sub 2}O{sub 8}. The ferromagnetic behavior of the barium vanadate nanoflowers has been found with saturation magnetization of about 83.50 x 10{sup -3} emu/g, coercivity of 18.89 Oe and remnant magnetization of 4.63 x 10{sup -3} emu/g, which is mainly due to the presence of a non-orthovanadate phase with spin S = 1/2.« less

Biomimetic synthesis of noble metal nanocrystals

NASA Astrophysics Data System (ADS)

Chiu, Chin-Yi

At the nanometer scale, the physical and chemical properties of materials heavily depend on their sizes and shapes. This fact has triggered considerable efforts in developing controllable nanomaterial synthesis. The controlled growth of colloidal nanocrystal is a kinetic process, in which high-energy facets grow faster and then vanish, leading to a nanocrystal enclosed by low-energy facets. Identifying a surfactant that can selectively bind to a particular crystal facet and thus lower its surface energy, is critical and challenging in shape controlled synthesis of nanocrystals. Biomolecules exhibiting exquisite molecular recognition properties can be exploited to precisely engineer nanostructured materials. In the first part of my thesis, we employed the phage display technique to select a specific multifunctional peptide sequence which can bind on Pd surface and mediate Pd crystal nucleation and growth, achieving size controlled synthesis of Pd nanocrystals in aqueous solution. We further demonstrated a rational biomimetic approach to the predictable synthesis of nanocrystals enclosed by a particular facet in the case of Pt. Specifically, Pt {100} and Pt {111} facet-specific peptides were identified and used to synthesize Pt nanocubes and Pt nano-tetrahedrons, respectively. The mechanistic studies of Pt {111} facet-specific peptide had led us to study the facet-selective adsorption of aromatic molecules on noble metal surfaces. The discoveries had achieved the development of design strategies to select facet-selective molecules which can synthesize nanocrystals with expected shapes in both Pt and Pd system. At last, we exploited Pt facet-specific peptides and controlled the molecular interaction to produce one- and three- dimensional nanostructures composed of anisotropic nanoparticles in synthetic conditions without supramolecular pre-organization, demonstrating the full potential of biomolecules in mediating material formation process. My research on biomimetic synthesis of nanocrystals with shape control and nanostructures with control over the anisotropy are unprecedented, representing a step forward in achieving the goal of producing complex nanostructures with required properties. The fundamental studies on the biomolecule-inorganic interfaces have contributed to advancing the synthesis tool of colloidal nanomaterials and enriching understating of organic-inorganic interface, impacting many applications.

Structure and elasticity of serpentine at high-pressure

NASA Astrophysics Data System (ADS)

Mookherjee, Mainak; Stixrude, Lars

2009-03-01

Serpentines occur in the subduction zone settings, both along the slab and within the mantle wedge, they are candidates for transporting water in to the deep earth. Their presence is manifested by serpentine mud volcanoes, high electrical conductivities, magnetic and seismic anomalies. Using theoretical methods, we predict a pressure induced structural transformations in serpentine. The transformations are related to the behavior of the silicate framework and misfit between octahedral and tetrahedral layers. As the structure is compressed, the octahedral layer and tetrahedral layers are compressed at different rates. At 7 GPa, the misfit between the layers vanishes. This causes non-linear pressure dependence of tetrahedral rotational angle. This is also manifested by the onset of anomalous pressure dependence of the elastic constants c11, c33, c12, c13. Beyond 7 GPa, the misfit between the layers grows again reaching extremum at 22 GPa. This is also manifested by discontinuity in average Si-O bond length, volume of tetrahedron and re-orientation of hydroxyl vector. The symmetry of the crystal-structure however, remains unaffected. Evidence of pressure-induced hydrogen bonding is absent in serpentine, as evident from reduction of O-H bond length upon compression. Results of compression for the low-pressure regime ( P < 7 GPa) is well represented by a fourth order Birch-Murnaghan finite strain expression with K0 = 79 GPa, K0' = 12 and K0″ = - 2, where K is the bulk modulus, prime indicates pressure derivatives, and O refers to zero pressure. Our best estimates of K0, K0' and the Grüneisen parameter, γ at 300 K and zero pressure based on our results are: 61 GPa, 17, and 0.77, respectively. At low pressures, serpentine structure is anisotropic with c11 ~ 2.4 × c33. The pressure derivative of elastic constants ( ∂cij/ ∂P) are such, that around 22 GPa c11~ c33. An elastic instability ( c66 < 0) at somewhat higher pressures (> 50 GPa) is also noted. The elastic constant tensor reveals large acoustic anisotropy (41% in VP) and seismic wave velocities that are significantly higher than those inferred from experiments on serpentinites.

Inter-trabecular angle: A parameter of trabecular bone architecture in the human proximal femur that reveals underlying topological motifs.

PubMed

Reznikov, Natalie; Chase, Hila; Ben Zvi, Yehonatan; Tarle, Victoria; Singer, Matthew; Brumfeld, Vlad; Shahar, Ron; Weiner, Steve

2016-10-15

Trabecular bone is an intricate 3D network of struts and plates. Although the structure-function relations in trabecular bone have been studied since the time of Julius Wolff, controversy still exists regarding the architectural parameters responsible for its stability and resilience. We present a parameter that measures the angle between two connected trabeculae - the Inter-Trabecular Angle (ITA). We studied the ITA values derived from μCT scans of different regions of the proximal femora of 5 individuals of different age and sex. We show that the ITA angle distribution of nodes with 3 connecting trabeculae has a mean close to 120°, nodes with 4 connecting trabeculae has a mean close to 109° and nodes of higher connectivity have mean ITA values around 100°. This tendency to spread the ITAs around geometrically symmetrical motifs is highly conserved. The implication is that the ITAs are optimized such that the smallest amount of material spans the maximal 3D volume, and possibly by so doing trabecular bone might be better adapted to multidirectional loading. We also draw a parallel between trabecular bone and tensegrity structures - where lightweight, resilient and stable tetrahedron-based shapes contribute to strain redistribution amongst all the elements and to collective impact dampening. The Inter-Trabecular Angle (ITA) is a new topological parameter of trabecular bone. The ITA characterizes the way trabeculae connect with each other at nodes, regardless of their thickness and shape. The mean ITA value of nodes with 3 trabeculae is close to 120°, of nodes with 4 trabeculae is just below 109°, and the mean ITA of nodes with 5 and more trabeculae is around 100°. Thus the connections of trabeculae trend towards adopting symmetrical shapes. This implies that trabeculae can maximally span 3D space using the minimal amount of material. We draw a parallel between this motif and the concept of tensegrity - an engineering premise to which many living creatures conform at multiple levels of organization. Copyright © 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Porous TiNb24O62 microspheres as high-performance anode materials for lithium-ion batteries of electric vehicles.

PubMed

Yang, Chao; Deng, Shengjue; Lin, Chunfu; Lin, Shiwei; Chen, Yongjun; Li, Jianbao; Wu, Hui

2016-11-10

TiNb 24 O 62 is explored as a new anode material for lithium-ion batteries. Microsized TiNb 24 O 62 particles (M-TiNb 24 O 62 ) are fabricated through a simple solid-state reaction method and porous TiNb 24 O 62 microspheres (P-TiNb 24 O 62 ) are synthesized through a facile solvothermal method for the first time. TiNb 24 O 62 exhibits a Wadsley-Roth shear structure with a structural unit composed of a 3 × 4 octahedron-block and a 0.5 tetrahedron at the block-corner. P-TiNb 24 O 62 with an average sphere size of ∼2 μm is constructed by nanoparticles with an average size of ∼100 nm, forming inter-particle pores with a size of ∼8 nm and inter-sphere pores with a size of ∼55 nm. Such desirable porous microspheres are an ideal architecture for enhancing the electrochemical performances by shortening the transport distance of electrons/Li + -ions and increasing the reaction area. Consequently, P-TiNb 24 O 62 presents outstanding electrochemical performances in terms of specific capacity, rate capability and cyclic stability. The reversible capacities of P-TiNb 24 O 62 are, respectively, as large as 296, 277, 261, 245, 222, 202 and 181 mA h g -1 at 0.1, 0.5, 1, 2, 5, 10 and 20 C, which are obviously larger than those of M-TiNb 24 O 62 (258, 226, 210, 191, 166, 147 and 121 mA h g -1 ). At 10 C, the capacity of P-TiNb 24 O 62 still remains at 183 mA h g -1 over 500 cycles with a decay of only 0.02% per cycle, whereas the corresponding values of M-TiNb 24 O 62 are 119 mA h g -1 and 0.04%. These impressive results indicate that P-TiNb 24 O 62 can be a promising anode material for lithium-ion batteries of electric vehicles.

Practical implementation of tetrahedral mesh reconstruction in emission tomography

PubMed Central

Boutchko, R.; Sitek, A.; Gullberg, G. T.

2014-01-01

This paper presents a practical implementation of image reconstruction on tetrahedral meshes optimized for emission computed tomography with parallel beam geometry. Tetrahedral mesh built on a point cloud is a convenient image representation method, intrinsically three-dimensional and with a multi-level resolution property. Image intensities are defined at the mesh nodes and linearly interpolated inside each tetrahedron. For the given mesh geometry, the intensities can be computed directly from tomographic projections using iterative reconstruction algorithms with a system matrix calculated using an exact analytical formula. The mesh geometry is optimized for a specific patient using a two stage process. First, a noisy image is reconstructed on a finely-spaced uniform cloud. Then, the geometry of the representation is adaptively transformed through boundary-preserving node motion and elimination. Nodes are removed in constant intensity regions, merged along the boundaries, and moved in the direction of the mean local intensity gradient in order to provide higher node density in the boundary regions. Attenuation correction and detector geometric response are included in the system matrix. Once the mesh geometry is optimized, it is used to generate the final system matrix for ML-EM reconstruction of node intensities and for visualization of the reconstructed images. In dynamic PET or SPECT imaging, the system matrix generation procedure is performed using a quasi-static sinogram, generated by summing projection data from multiple time frames. This system matrix is then used to reconstruct the individual time frame projections. Performance of the new method is evaluated by reconstructing simulated projections of the NCAT phantom and the method is then applied to dynamic SPECT phantom and patient studies and to a dynamic microPET rat study. Tetrahedral mesh-based images are compared to the standard voxel-based reconstruction for both high and low signal-to-noise ratio projection datasets. The results demonstrate that the reconstructed images represented as tetrahedral meshes based on point clouds offer image quality comparable to that achievable using a standard voxel grid while allowing substantial reduction in the number of unknown intensities to be reconstructed and reducing the noise. PMID:23588373

AAA-DDD triple hydrogen bond complexes.

PubMed

Blight, Barry A; Camara-Campos, Amaya; Djurdjevic, Smilja; Kaller, Martin; Leigh, David A; McMillan, Fiona M; McNab, Hamish; Slawin, Alexandra M Z

2009-10-07

Experiment and theory both suggest that the AAA-DDD pattern of hydrogen bond acceptors (A) and donors (D) is the arrangement of three contiguous hydrogen bonding centers that results in the strongest association between two species. Murray and Zimmerman prepared the first example of such a system (complex 3*2) and determined the lower limit of its association constant (K(a)) in CDCl(3) to be 10(5) M(-1) by (1)H NMR spectroscopy (Murray, T. J. and Zimmerman, S. C. J. Am. Chem. Soc. 1992, 114, 4010-4011). The first cationic AAA-DDD pair (3*4(+)) was described by Bell and Anslyn (Bell, D. A. and Anslyn, E. A. Tetrahedron 1995, 51, 7161-7172), with a K(a) > 5 x 10(5) M(-1) in CH(2)Cl(2) as determined by UV-vis spectroscopy. We were recently able to quantify the strength of a neutral AAA-DDD arrangement using a more chemically stable AAA-DDD system, 6*2, which has an association constant of 2 x 10(7) M(-1) in CH(2)Cl(2) (Djurdjevic, S., Leigh, D. A., McNab, H., Parsons, S., Teobaldi, G. and Zerbetto, F. J. Am. Chem. Soc. 2007, 129, 476-477). Here we report on further AA(A) and DDD partners, together with the first precise measurement of the association constant of a cationic AAA-DDD species. Complex 6*10(+)[B(3,5-(CF(3))(2)C(6)H(3))(4)(-)] has a K(a) = 3 x 10(10) M(-1) at RT in CH(2)Cl(2), by far the most strongly bound triple hydrogen bonded system measured to date. The X-ray crystal structure of 6*10(+) with a BPh(4)(-) counteranion shows a planar array of three short (NH...N distances 1.95-2.15 A), parallel (but staggered rather than strictly linear; N-H...N angles 165.4-168.8 degrees), primary hydrogen bonds. These are apparently reinforced, as theory predicts, by close electrostatic interactions (NH-*-N distances 2.78-3.29 A) between each proton and the acceptor atoms of the adjacent primary hydrogen bonds.

Axial zero-field splitting in mononuclear Co(ii) 2-N substituted N-confused porphyrin: Co(2-NC3H5-21-Y-CH2C6H4CH3-NCTPP)Cl (Y = o, m, p) and Co(2-NC3H5-21-CH2C6H5-NCTPP)Cl.

PubMed

Lai, Ya-Yuan; Chang, Yu-Chang; Chen, Jyh-Horung; Wang, Shin-Shin; Tung, Jo-Yu

2016-03-21

The inner C-benzyl- and C-o-xylyl (or m-xylyl, p-xylyl)-substituted cobalt(ii) complexes of a 2-N-substituted N-confused porphyrin were synthesized from the reaction of 2-NC3H5NCTPPH (1) and CoCl2·6H2O in toluene (or o-xylene, m-xylene, p-xylene). The crystal structures of diamagnetic chloro(2-aza-2-allyl-5,10,15,20-tetraphenyl-21-hydrogen-21-carbaporphyrinato-N,N',N'')zinc(ii) [Zn(2-NC3H5-21-H-NCTPP)Cl; 3 ] and paramagnetic chloro(2-aza-2-allyl-5,10,15,20-tetraphenyl-21-benzyl-21-carbaporphyrinato-N,N',N'')cobalt(ii) [Co(2-NC3H5-21-CH2C6H5NCTPP)Cl; 7], and chloro(2-aza-2-allyl-5,10,15,20-tetraphenyl-21-Y-xylyl-21-carbaporphyrinato-N,N',N'')cobalt(ii) [Co(2-NC3H5-21-Y-CH2C6H4CH3NCTPP)Cl] [Y = o (8), m (9), p (10)] were determined. The coordination sphere around the Zn(2+) (or Co(2+)) ion in 3 (or 7-10) is a distorted tetrahedron (DT). The free energy of activation at the coalescence temperature Tc for the exchange of phenyl ortho protons o-H (26) with o-H (22) in 3 in a CDCl3 solvent is found to be ΔG = 61.4 kJ mol(-1) through (1)H NMR temperature-dependent measurements. The axial zero-field splitting parameter |D| was found to vary from 35.6 cm(-1) in 7 (or 30.7 cm(-1) in 8) to 42.0 cm(-1) in 9 and 46.9 cm(-1) in 10 through paramagnetic susceptibility measurements. The magnitude of |D| can be related to the coordination sphere at the cobalt sites.

Practical implementation of tetrahedral mesh reconstruction in emission tomography

NASA Astrophysics Data System (ADS)

Boutchko, R.; Sitek, A.; Gullberg, G. T.

2013-05-01

This paper presents a practical implementation of image reconstruction on tetrahedral meshes optimized for emission computed tomography with parallel beam geometry. Tetrahedral mesh built on a point cloud is a convenient image representation method, intrinsically three-dimensional and with a multi-level resolution property. Image intensities are defined at the mesh nodes and linearly interpolated inside each tetrahedron. For the given mesh geometry, the intensities can be computed directly from tomographic projections using iterative reconstruction algorithms with a system matrix calculated using an exact analytical formula. The mesh geometry is optimized for a specific patient using a two stage process. First, a noisy image is reconstructed on a finely-spaced uniform cloud. Then, the geometry of the representation is adaptively transformed through boundary-preserving node motion and elimination. Nodes are removed in constant intensity regions, merged along the boundaries, and moved in the direction of the mean local intensity gradient in order to provide higher node density in the boundary regions. Attenuation correction and detector geometric response are included in the system matrix. Once the mesh geometry is optimized, it is used to generate the final system matrix for ML-EM reconstruction of node intensities and for visualization of the reconstructed images. In dynamic PET or SPECT imaging, the system matrix generation procedure is performed using a quasi-static sinogram, generated by summing projection data from multiple time frames. This system matrix is then used to reconstruct the individual time frame projections. Performance of the new method is evaluated by reconstructing simulated projections of the NCAT phantom and the method is then applied to dynamic SPECT phantom and patient studies and to a dynamic microPET rat study. Tetrahedral mesh-based images are compared to the standard voxel-based reconstruction for both high and low signal-to-noise ratio projection datasets. The results demonstrate that the reconstructed images represented as tetrahedral meshes based on point clouds offer image quality comparable to that achievable using a standard voxel grid while allowing substantial reduction in the number of unknown intensities to be reconstructed and reducing the noise.

Zinc(II) complexes with heterocyclic ether, acid and amide. Crystal structure, spectral, thermal and antibacterial activity studies

NASA Astrophysics Data System (ADS)

Jabłońska-Wawrzycka, Agnieszka; Rogala, Patrycja; Czerwonka, Grzegorz; Hodorowicz, Maciej; Stadnicka, Katarzyna

2016-02-01

The reaction of zinc salts with heterocyclic ether (1-ethoxymethyl-2-methylimidazole (1-ExMe-2-MeIm)), acid (pyridine-2,3-dicarboxylic acid (2,3-pydcH2)) and amide (3,5-dimethylpyrazole-1-carboxamide (3,5-DMePzCONH2)) yielded three new zinc complexes formulated as [Zn(1-ExMe-2-MeIm)2Cl2] 1, fac-[Zn(H2O)6][Zn(2,3-pydcH)3]22 and [Zn(3,5-DMePz)2(NCO)2] 3. Complexes of 1 and 3 are four-coordinated with a tetrahedron as coordination polyhedron. However, compound 2 forms an octahedral cation-anion complex. The complex 3 was prepared by eliminating of the carboxamide group from the ligand and then the 3,5-dimethylpyrazole (3,5-DMePz) and isocyanates formed were employed as new ligands. The IR and X-ray studies have confirmed a bidentate fashion of coordination of the 2,3-pydcH and monodentate fashion of coordination of the 1-ExMe-2-MeIm and 3,5-DMePz to the Zn(II) ions. The crystal packing of Zn(II) complexes are stabilized by intermolecular classical hydrogen bonds of O-H⋯O and N-H⋯O types. The most interesting feature of the supramolecular architecture of complexes is the existence of C-H⋯O, C-H⋯Cl and C-H⋯π interactions and π⋯π stacking, which also contributes to structural stabilisation. The correlation between crystal structure and thermal stability of zinc complexes is observed. In all compounds the fragments of ligands donor-atom containing go in the last steps. Additionally, antimicrobial activities of compounds were carried out against certain Gram-positive and Gram-negative bacteria and counts of CFU (colony forming units) were also determined. The achieved results confirmed a significant antibacterial activity of some tested zinc complexes. On the basis of the Δ log CFU values the antibacterial activity of zinc complexes follows the order: 3 > 2 > 1. Influence a number of N-donor atoms in zinc environment on antibacterial activity is also observed.

The Minimum Potential Temperature of the Hawaiian Mantle is About 1420°C

NASA Astrophysics Data System (ADS)

Gudfinnsson, G. H.; Presnall, D. C.

2002-12-01

Picritic glasses found in turbidite sands near the submarine part of Kilauea's East Rift Zone contain up to 15 wt.% MgO and are the most magnesian Hawaiian volcanic glasses reported to date (Clague et al., 1991, 1995). They have olivine phenocrysts as magnesian as Fo90.7, and when their compositions are plotted together on normative diagrams, they form a distinct olivine fractionation trend. Melt geothermometers indicate that the eruption temperatures of the picrite magmas were as high as about 1320°C. On the assumption that these glasses represent primary melt compositions that coexisted with a lherzolite phase assemblage, the CMASNF geothermometer (Gudfinnsson and Presnall, 2001) yields a maximum temperature of generation of about 1480°C, which corresponds roughly to a pressure of 2.5 GPa. This assumes that the melts were essentially free of H2O and CO2. However, both of these volatile components have the potential to lower significantly the solidus temperatures of mantle peridotite and alter the chemistry of primary melts. The approximately 0.4 wt.% H2O measured in the Hawaiian picrite glasses is probably below the saturation limit for H2O, and can be assumed to be close to the original H2O content of the picrite melts. The measured amount of CO2 in the glasses is low as most CO2 was probably lost by degassing at the time of eruption. The CO2 content of primary magmas at Kilauea has been determined as 0.7 wt.% (Gerlach and Graeber, 1985; Gerlach et al., 2001). Whereas the addition of CO2 tends to shift melts derived from peridotite toward greater alkalinity, the addition of H2O tends to move liquids toward the quartz normative side of the basalt tetrahedron. Results of CO2- and H2O-bearing melting experiments indicate that with the low amounts of H2O and CO2 expected in the primary melts of Kilauea their effect on the position of phase boundaries will be small. From phase relations involving melt in equilibrium with a garnet lherzolite phase assemblage in the system CaO-MgO-Al2O3-SiO2-CO2, we estimate that the solidus temperature of mantle lherzolite is lowered by about 10°C for each 1 wt.% increase in the amount of CO2 in the melt. The effect of H2O is to lower the solidus temperature about 40°C for each 1 wt.% increase in this component. This yields a minimum potential temperature (Tp) for Hawaii of about 1420°C, which is consistent with data indicating at most only a very slight increase of heat flow at Hawaii relative to Pacific crust of the same age (Stein and Stein, 1993). This Tp is 140-160°C higher than petrological estimates of the average Tp of the MORB source (McKenzie and Bickle, 1988; Presnall et al., 2002). Our data do not constrain the upper limit of Tp at Hawaii.

Stereochemistry in subcomponent self-assembly.

PubMed

Castilla, Ana M; Ramsay, William J; Nitschke, Jonathan R

2014-07-15

CONSPECTUS: As Pasteur noted more than 150 years ago, asymmetry exists in matter at all organization levels. Biopolymers such as proteins or DNA adopt one-handed conformations, as a result of the chirality of their constituent building blocks. Even at the level of elementary particles, asymmetry exists due to parity violation in the weak nuclear force. While the origin of homochirality in living systems remains obscure, as does the possibility of its connection with broken symmetries at larger or smaller length scales, its centrality to biomolecular structure is clear: the single-handed forms of bio(macro)molecules interlock in ways that depend upon their handednesses. Dynamic artificial systems, such as helical polymers and other supramolecular structures, have provided a means to study the mechanisms of transmission and amplification of stereochemical information, which are key processes to understand in the context of the origins and functions of biological homochirality. Control over stereochemical information transfer in self-assembled systems will also be crucial for the development of new applications in chiral recognition and separation, asymmetric catalysis, and molecular devices. In this Account, we explore different aspects of stereochemistry encountered during the use of subcomponent self-assembly, whereby complex structures are prepared through the simultaneous formation of dynamic coordinative (N → metal) and covalent (N═C) bonds. This technique provides a useful method to study stereochemical information transfer processes within metal-organic assemblies, which may contain different combinations of fixed (carbon) and labile (metal) stereocenters. We start by discussing how simple subcomponents with fixed stereogenic centers can be incorporated in the organic ligands of mononuclear coordination complexes and communicate stereochemical information to the metal center, resulting in diastereomeric enrichment. Enantiopure subcomponents were then incorporated in self-assembly reactions to control the stereochemistry of increasingly complex architectures. This strategy has also allowed exploration of the degree to which stereochemical information is propagated through tetrahedral frameworks cooperatively, leading to the observation of stereochemical coupling across more than 2 nm between metal stereocenters and the enantioselective synthesis of a face-capped tetrahedron containing no carbon stereocenters via a stereochemical memory effect. Several studies on the communication of stereochemistry between the configurationally flexible metal centers in tetrahedral metal-organic cages have shed light on the factors governing this process, allowing the synthesis of an asymmetric cage, obtained in racemic form, in which all symmetry elements have been broken. Finally, we discuss how stereochemical diversity leads to structural complexity in the structures prepared through subcomponent self-assembly. Initial use of octahedral metal templates with facial stereochemistry in subcomponent self-assembly, which predictably gave rise to structures of tetrahedral symmetry, was extended to meridional metal centers. These lower-symmetry linkages have allowed the assembly of a series of increasingly intricate 3D architectures of varying functionality. The knowledge gained from investigating different aspects of the stereochemistry of metal-templated assemblies thus not only leads to new means of structural control but also opens pathways toward functions such as stereoselective guest binding and transformation.

Chemical evolution on planetary surfaces: from simple gases to organic macrocycles

NASA Astrophysics Data System (ADS)

Fox, Stefan; Strasdeit, Henry

It is generally accepted that α-amino acids existed in the primordial ocean on the Hadean / early Archean Earth. They had been abiotically synthesized from smaller molecules such as H2 , CH4 , H2 O, NH3 , HCN, aldehydes, ketones, and alcohols [1-3]. Once the amino acids had been formed, they probably reacted to more complex molecules. One possibility is the thermal transformation at hot volcanic coasts. In a first step, amino acid-containing seawater evaporated in the vicinity of lava streams. A salt crust remained in which amino acids were embedded. In a second step, these embedded amino acids were thermally transformed to new compounds. In order to simulate this hot-volcanic-coast scenario artificial salt crusts with embedded amino acids were prepared and heated to 300-800 ° C in a slow stream of nitrogen gas. We found that in the salt crusts glycine, DL-alanine and -aminoisobutyric acid were chemically bonded to calcium or magnesium ions. This metal coordination prevents the sublimation of the amino acids and permits the thermal formation of pyridines, piperazine-2,5-diones, polycyclic aromatic hydrocarbons, and especially several alkylated pyrroles. Thus an abiotic source of pyrroles on young Earth-like planets may exist. Amino acids and pyrroles are building blocks of important biomolecules. It might seem plausible that amino acids formed peptides on the early Earth. However, in aqueous solution the condensation reaction is unfavorable, and even if short peptides would have formed they would have tended to hydrolyze. This argument is equally true for nucleic acid components [4]. In contrast to that, it is known that pyrrole, in aqueous HCl solutions, reacts with formaldehyde to form oligopyrroles [5]. Prebiotic oligopyrroles and their metal complexes may have been utilized by primitive metabolizing systems and later modified into porphyrin-like macrocycles such as chlorophyll. [1] Miller, S. L. (1953) Science, 117, 528. [2] Johnson, A. P., Cleaves, H. J., Dworkin, J. P., Glavin, D. P., Lazcano, A., Bada, J. L. (2008), Science, 322, 404. [3] Cronin, J. R., Pizzarello, S. (1983), Adv. Space Res., 3, 5. [4] Shapiro, R. (1984), Orig. Life, 14, 565. [5] Sobral, A. J. F. N., Rebanda, N. G. C. L., da Silva, M., Lampreia, S. H., Ramos Silva, M., Matos Beja, A., Paixão, J. A., and d'A. Rocha Gonsalves, A. M. (2003), Tetrahedron Lett., 44, 3971. a

Synthesis and characterization of substituted Schiff-base ligands and their d(10) metal complexes: structure-induced luminescence tuning behaviors and applications in co-sensitized solar cells.

PubMed

Dong, Yu-Wei; Fan, Rui-Qing; Wang, Ping; Wei, Li-Guo; Wang, Xin-Ming; Zhang, Hui-Jie; Gao, Song; Yang, Yu-Lin; Wang, Yu-Lei

2015-03-28

Nine IIB group complexes, [ZnL1Cl2] (Zn1), [CdL1Cl2]2 (Cd1), [HgL1Cl2] (Hg1), [ZnL2Cl2] (Zn2), [CdL2Cl2] (Cd2), [HgL2Cl2] (Hg2), [ZnL3Cl2] (Zn3), [CdL3Cl2] (Cd3) and [HgL3Cl2] (Hg3), have been synthesized from the corresponding ortho-(6-methoxy-pyridyl)(CH[double bond, length as m-dash]NAr) (where Ar = 2,6-iPr2C6H3, L1; 4-MeC6H4, L2; 2-OMeC6H4, L3) Schiff base and structurally characterized by elemental analysis, FT-IR, (1)H NMR and X-ray single-crystal analysis. Crystallographic studies reveal that the center metal of the complexes adopts a distorted tetrahedron geometry (except for Cd1 and Cd3, which display square pyramidal geometry) and C-HCl hydrogen bonds and ππ stacking interactions contribute to three-dimensional supramolecular structures. The series of complexes exhibit tunable luminescence from blue, through green, to light yellow by varying the temperature (298 K and 77 K), both in solution and in the solid state. Moreover, the quantum yields range from 0.027 to 0.422, and decrease according to the order of the periodic table (Zn > Cd > Hg). These results indicate that the center atom of the complexes leads to the geometry differences and hence to the tunable luminescence properties. Because Zn1-Zn3 exhibited higher molar extinction coefficients and a distinct absorption region, they were employed as co-sensitizers in ruthenium dye N719-sensitized photoanodes to deliver light-electricity efficiency enhancement, being assembled with counter-electrodes and electrolyte to prepare ZnX/N719 (where ZnX = Zn1, Zn2, and Zn3) co-sensitized dye sensitized solar cell (DSSC) devices. The prepared co-absorbent could overcome the deficiency of N719 absorption in the low-wavelength region of the visible spectrum, and offset competitive visible-light absorption of I3(-). Application of these prepared complexes in N719-sensitized solar cells enhanced their performance by 10-36%, which indicated a potential application of these types of complexes in DSSCs.

Bismuth Oxide Nanoparticles Partially Substituted with EuIII, MnIV, and SiIV: Structural, Spectroscopic, and Optical Findings.

PubMed

Ortiz-Quiñonez, José-Luis; Zumeta-Dubé, Inti; Díaz, David; Nava-Etzana, Noel; Cruz-Zaragoza, Epifanio; Santiago-Jacinto, Patricia

2017-03-20

Interest in nanostructured partially substituted bismuth oxides has been increasing over the last years. Research on new synthesis methods, properties, and possible uses for these oxides is needed. The objective of this paper is to synthesize β-Bi 2 O 3 , β-Bi 2 O 3 :Eu 3+ , β-Bi 2 O 3 :Mn 4+ , Bi 12 Bi 0.8 O 19.2 , Bi 12 Bi 0.8 O 19.2 /Li + , Bi 12 MnO 20 , and Bi 12 SiO 20 nanoparticles and to investigate their structural, spectroscopic, and optical changes. Some of the causes that generated their properties are also discussed. These materials are important because the doping or partial substitution of bismuth oxide with these cations (Eu 3+ , Mn 4+ , and Si 4+ ) modifies some properties such as optical absorption, reactivity toward CO 2 , among others. X-ray diffraction (in powders), high-resolution transmission electron microscopy, Fourier transform infrared (FTIR), resonance Raman scattering, diffuse reflectance, and solid-state magic-angle-spinning 29 Si NMR were used for the characterization of the synthesized materials. We found that partial substitution of yellow Bi 12 Bi 0.8 O 19.2 with Mn 4+ and Si 4+ changed the color to green and whitish, respectively. New bands in the Raman scattering and FTIR spectra of these oxides are deeply discussed. Raman scattering spectroscopy was a valuable and reliable technique to detect the Eu 3+ and Mn 4+ cations as dopants in the bismuth oxides. The 29 Si chemical shift (δ) in Bi 12 SiO 20 was -78.16 ppm, whereas in SiO 2 , it was around -110 ppm. This considerable shift in Bi 12 SiO 20 occurred because of an increased shielding of the Si nucleus in the Si(O) 4 tetrahedron. This shielding was provided by the low-electronegativity and highly polarizable Bi cations. The isovalent doping of β-Bi 2 O 3 nanoparticles with Eu 3+ enhanced their thermal stability over 400 °C. Variation in the optical absorption and reactivity toward the acidic CO 2 molecule of the partially substituted bismuth oxides was explained on the basis of the optical basicity and ionic-covalent parameter concepts. Some possible uses for the synthesized oxides are suggested.

Graphical representations of the chemistry of garnets in a three-dimensional MATLAB based provenance plot

NASA Astrophysics Data System (ADS)

Knierzinger, Wolfgang; Palzer, Markus; Wagreich, Michael; Meszar, Maria; Gier, Susanne

2016-04-01

A newly developed, MATLAB based garnet provenance plot allows a three-dimensional tetrahedral representation of the chemistry of garnets for the endmembers almandine, pyrope, spessartine and grossular. Based on a freely accessible database of Suggate & Hall (2013) and additional EPMA-data on the internet, the chemistry of more than 2500 garnets was evaluated and used to create various subfields that correspond to different facies conditions of metapelitic, metasomatic and metaigneous rocks as well as granitic rocks. These triangulated subfields act as reference structures within the tetrahedron, facilitating assignments of garnet chemistries to different lithologies. In comparison with conventional tenary garnet discrimination diagrams by Mange & Morton (2007), Wright/Preston et al. (1938/2002) and Aubrecht et al. (2009), this tetrahedral provenance plot enables a better assessment of the conditions of formation of garnets by reducing the overlapping of certain subfields. In particular, a clearer distinction between greenschist facies rocks, amphibolite facies rocks and granitic rocks can be achieved. First applications of the tetrahedral garnet plot provided new insights on sedimentary processes during the Lower Miocene in the pre-Alpine Molasse basin. Bibliography Aubrecht, R., Meres, S., Sykora, M., Mikus, T. (2009). Provenance of the detrital garnets and spinels from the Albian sediments of the Czorsztyn Unit (Pieniny Klippen Belt , Western Carpathians, Slovakia). In: Geologica Carpathica, Dec. 2009, 60, 6, pp. 463-483. Mange, M.A., Morton, A.C. (2007). Geochemistry of Heavy Minerals. In: Mange, M.A. & Wright, D.T.(2007).Heavy Minerals in Use, Amsterdam, pp. 345-391. Preston, J., Hartley, A., Mange-Rajetzky, M., Hole, M., May, G., Buck, S., Vaughan, L. (2002). The provenance of Triassic continental sandstones from the Beryl Field, northern North Sea: Mineralogical, geochemical and sedimentological constraints. In: Journal of Sedimentary Research, 72, pp. 18-29. Suggate, S.M., Hall, R., (2013). Using detrital garnet compositions to determine provenance: a new compositional database and procedure. In: Scott, R.A., Smyth, H.R., Morton, A.C., Richardson, N. (Eds.), Sediment Provenance Studies in Hydrocarbon Exploration and Production. Geological Society of London, Special Publication, 386. http://dx.doi.org/10.1144/SP386.8 Wright, W.I., (1938).The composition and occurrence of garnets. In: American Mineralogist, 23,pp. 436 - 449.

Evidence for a composite organic-inorganic fabric of belemnite rostra: implication for palaeoceanography

NASA Astrophysics Data System (ADS)

Hoffmann, Rene; Richter, Detlev K.; Neuser, Rolf D.; Jöns, Niels; Linzmeier, Benjamin J.; Lemanis, Robert E.; Fusseis, Florian; Xiao, Xianghui; Immenhauser, Adrian

2017-04-01

Carbonate skeletons of fossil marine organisms are widely used to reconstruct palaeoenvironments. Specifically, the geochemistry of Jurassic and Cretaceous belemnite rostra is commonly applied to reconstruct palaeoseawater properties. This is due to the assumption that belemnites, as member of the mollusc group, precipitated their rostra in equilibrium with the palaeoenvironment and secondly it was assumed that rostra represent primary dense low Mg calcite structures and relatively stable against diagenetic overprinting. More recently an increasing number of published data, show significant scatter in geochemical data (e.g., d18O, d13C, element/Ca ratio) when comparing belemnite rostra from the same stratigraphic level or within a single belemnite rostrum. This scatter is not explained by differential diagenetic overprint alone but also by vertical and horizontal migration patterns, seasonality, or changes in salinity. In order to test for an ultrastructural-related explanation for the observed scatter we employed a wide range of state-of-the-art analytical tools, e.g., cathodoluminescence, fluorescence- and confocal laser fluorescence microscopy, scanning electron microscopy equipped with a backscatter detector, electron microprobe analysis, electron backscatter diffraction imaging to thin sections and ultra-thin sections of well-preserved specimens. We found petrographic evidence that the primary, i.e. biogenic, ultrastructure of rostra of Megateuthis (Middle Jurassic) and Belemnitella and Gonioteuthis (Late Cretaceous) was not a dense calcite structure, but contained primary porosity. The biogenic ultrastructure consists of a filigree framework of tetrahedrons of variable size with branches forming a honeycomb-like network. Data presented here suggest that these rostra yielded as much as 50 to 90% primary pore space. We propose that the pore space was originally filled with body fluid and/or organic compounds during the life time of these organisms in analogy with modern cephalopods. Intra-rostral porosity was occluded post mortem by earliest diagenetic isopachous calcite cements of a non-biogenic origin. These may have been precipitated due to increased alkalinity related to the decay of organic matter. If this holds true, then the resulting fabric represents a composite biogenic/abiogenic structure precipitated at different times and depths in the water column. We suggest that these findings have significance for those using belemnite rostra as archives of their palaeoenvironment, for the reconstruction of belemnite palaeoecology, and for the functional interpretation of belemnite rostra.

Relationships between attitudes toward and achievement in science for rural middle school students: Patterns across gender

NASA Astrophysics Data System (ADS)

Mattern, Nancy Page Garland

Four causal models describing the relationships between attitudes and achievement have been proposed in the literature. The cross-effects, or reciprocal effects, model highlights the effects of prior attitudes on later achievement (over and above the effect of previous achievement) and of prior achievement on later attitudes (above the effect of previous attitudes). In the achievement predominant model, the effect of prior achievement on later attitudes is emphasized, controlling for the effect of previous attitudes. The effect of prior attitudes on later achievement, controlling for the effect of previous achievement, is emphasized in the attitudes predominant model. In the no cross-effects model there are no significant cross paths from prior attitudes to later achievement or from prior achievement to later attitudes. To determine the best-fitting model for rural seventh and eighth grade science girls and boys, the causal relationships over time between attitudes toward science and achievement in science were examined by gender using structural equation modeling. Data were collected in two waves, over one school year. A baseline measurement model was estimated in simultaneous two-group solutions and was a good fit to the data. Next, the four structural models were estimated and model fits compared. The three models nested within the structural cross-effects model showed significant decay of fit when compared to the fit of the cross-effects model. The cross-effects model was the best fit overall for middle school girls and boys. The cross-effects model was then tested for invariance across gender. There was significant decay of fit when model form, factor path loadings, and structural paths were constrained to be equal for girls and boys. Two structural paths, the path from prior achievement to later attitudes, and the path from prior attitudes to later attitudes, were the sources of gender non-invariance. Separate models were estimated for girls and boys, and the fits of nested models were compared. The no cross-effects model was the best-fitting model for rural middle school girls. The new no attitudes-path model was the best-fitting model for boys. Implications of these findings for teaching middle school students were discussed.

Lutetia: an example of prediction of polyhedra in shapes of small cosmic bodies

NASA Astrophysics Data System (ADS)

Kochemasov, G. G.

2011-10-01

The following prediction based on rules of the wave planetology [1-12] was published before the Rosetta spacecraft imaged asteroid Lutetia [13]. "A 100 km long flattened asteroid 21-Lutetia will be imaged by the "Ros etta' s pacecraft in July 2010. Knowing that heavenly bodies are effectively structurized by warping inertia -gravity waves one might expect that Lutetia will not be an exclusion out of a row of bodies subjected to an action of these waves [1-9]. The elliptical keplerian orbits with periodically changing bodies 'accelerations imply inertia -gravity forces applied to any body notwithstanding its size, mass, density, chemical composition, and physical state. These forces produce inertia-gravity waves having in rotating bodied standing character and four direct ions of propagation (orthogonal and diagonal). Interfering these waves produce in bodies three (five) kinds of tectonic blocks: uprising s trongly and moderately (++, +), subsiding deeply and moderately (--, -), and neutral (0) where + and - are compensated. Lengths and amplitudes of warping waves form the harmonic sequence. The fundamental wave1 (long 2πR) ma kes ubiquitous tectonic dichotomy (two antipodean segments or hemispheres: one risen, another fallen). In small bodies this structurization is expressed in their convexo-concave shape: one hemisphere is bulged, another one pressed in. Bulging hemisphere is extended, pressed in hemisphere contracted. This wave shaping tends to transform a globular body into a tetrahedron - the ess entially dichotomous s imp les t Plato's figure. In this polyhedron always there is an oppos ition of extension (a face) to contraction (a vertex). The firs t overtone wave2 (long πR) ma kes tectonic s ectors , als o ris en and fallen, and regularly disposed on (and in) a globe. This regularity is expressed in an octahedron form. The octahedron (diamond) or its parts are often observed in shapes of small bodies with small gravities. Larger bodies with rather strong gravity tend to smooth polyhedron vertices and edges but a polyhedron structurization is always present inside their globes a nd is shown in their tectonics, geomorphology and geophysical fields. The shorter warping waves are also present but because of their comparatively small lengths and amplitudes they are not so important in distorting globes. The presented main harmonic row is complicated by superimposed individual waves lengths of which are inversely proportional to orbital frequencies: higher frequency - smaller wave, and, vice versa, lower frequency - larger wave. In the main asteroid belt the fundamental wave of the ma in s equence and the individual wave (a ls o long 2π R) a re in the s tron gest 1:1 resonance what prohibits an accretion of a real planet because of prevailing debris scattering. Thus, the Lutetia shape can support the main point of the wave planetology - "orbits make s tructures ." [13]. Below are some examples of cosmic polyhedra belonging to small bodies of various classes (asteroids, satellites, comets), s izes and compos itions . Thus , the prediction of Lutetia' s hape (s trengthened by the later Tempel's images ) was bas ed on rathe r representative observations.

[Primary branch size of Pinus koraiensis plantation: a prediction based on linear mixed effect model].

PubMed

Dong, Ling-Bo; Liu, Zhao-Gang; Li, Feng-Ri; Jiang, Li-Chun

2013-09-01

By using the branch analysis data of 955 standard branches from 60 sampled trees in 12 sampling plots of Pinus koraiensis plantation in Mengjiagang Forest Farm in Heilongjiang Province of Northeast China, and based on the linear mixed-effect model theory and methods, the models for predicting branch variables, including primary branch diameter, length, and angle, were developed. Considering tree effect, the MIXED module of SAS software was used to fit the prediction models. The results indicated that the fitting precision of the models could be improved by choosing appropriate random-effect parameters and variance-covariance structure. Then, the correlation structures including complex symmetry structure (CS), first-order autoregressive structure [AR(1)], and first-order autoregressive and moving average structure [ARMA(1,1)] were added to the optimal branch size mixed-effect model. The AR(1) improved the fitting precision of branch diameter and length mixed-effect model significantly, but all the three structures didn't improve the precision of branch angle mixed-effect model. In order to describe the heteroscedasticity during building mixed-effect model, the CF1 and CF2 functions were added to the branch mixed-effect model. CF1 function improved the fitting effect of branch angle mixed model significantly, whereas CF2 function improved the fitting effect of branch diameter and length mixed model significantly. Model validation confirmed that the mixed-effect model could improve the precision of prediction, as compare to the traditional regression model for the branch size prediction of Pinus koraiensis plantation.

The Influence of Social Modeling, Gender, and Empathy on Treatment Side Effects.

PubMed

Faasse, Kate; Parkes, Bryony; Kearney, James; Petrie, Keith J

2018-05-31

Social modeling has the capacity to shape treatment outcomes, including side effects. This study investigated the influence of social modeling of treatment side effects, gender, and participant empathy, on side effects of a placebo treatment. Ninety-six participants (48 females) completed a study purportedly investigating the influence of modafinil (actually placebo) on alertness and fatigue. The participants were randomly seated with a male or female confederate and saw this confederate report experiencing side effects or no side effects. Participant empathy was assessed at baseline. Changes in modeled and general symptoms, and misattribution of symptoms, were assessed during the session and at 24-hr follow-up. During the experimental session, seeing side effect modeling significantly increased modeled symptoms (p = .023, d = 0.56) but not general or misattributed symptoms. Regardless of modeling condition, female participants seated with a female model reported significantly more general symptoms during the session. However, response to social modeling did not differ significantly by model or participant gender. At follow-up, the effect of social modeling of side effects had generalized to other symptoms, resulting in significantly higher rates of modeled symptoms (p = .023, d = 0.48), general symptoms (p = .013, d = 0.49), and misattributed symptoms (p = .022, d = 0.50). The experience of modeled symptoms in response to social modeling was predicted by participants' levels of baseline empathy. Social modeling of symptoms can increase the side effects following treatment, and this effect appears to generalize to a broader range of symptoms and symptom misattribution over time. Higher baseline empathy seems to increase response to social modeling.

A Parameter Subset Selection Algorithm for Mixed-Effects Models

DOE PAGES

Schmidt, Kathleen L.; Smith, Ralph C.

2016-01-01

Mixed-effects models are commonly used to statistically model phenomena that include attributes associated with a population or general underlying mechanism as well as effects specific to individuals or components of the general mechanism. This can include individual effects associated with data from multiple experiments. However, the parameterizations used to incorporate the population and individual effects are often unidentifiable in the sense that parameters are not uniquely specified by the data. As a result, the current literature focuses on model selection, by which insensitive parameters are fixed or removed from the model. Model selection methods that employ information criteria are applicablemore » to both linear and nonlinear mixed-effects models, but such techniques are limited in that they are computationally prohibitive for large problems due to the number of possible models that must be tested. To limit the scope of possible models for model selection via information criteria, we introduce a parameter subset selection (PSS) algorithm for mixed-effects models, which orders the parameters by their significance. In conclusion, we provide examples to verify the effectiveness of the PSS algorithm and to test the performance of mixed-effects model selection that makes use of parameter subset selection.« less

A Bayesian Model of the Memory Colour Effect.

PubMed

Witzel, Christoph; Olkkonen, Maria; Gegenfurtner, Karl R

2018-01-01

According to the memory colour effect, the colour of a colour-diagnostic object is not perceived independently of the object itself. Instead, it has been shown through an achromatic adjustment method that colour-diagnostic objects still appear slightly in their typical colour, even when they are colourimetrically grey. Bayesian models provide a promising approach to capture the effect of prior knowledge on colour perception and to link these effects to more general effects of cue integration. Here, we model memory colour effects using prior knowledge about typical colours as priors for the grey adjustments in a Bayesian model. This simple model does not involve any fitting of free parameters. The Bayesian model roughly captured the magnitude of the measured memory colour effect for photographs of objects. To some extent, the model predicted observed differences in memory colour effects across objects. The model could not account for the differences in memory colour effects across different levels of realism in the object images. The Bayesian model provides a particularly simple account of memory colour effects, capturing some of the multiple sources of variation of these effects.

A Bayesian Model of the Memory Colour Effect

PubMed Central

Olkkonen, Maria; Gegenfurtner, Karl R.

2018-01-01

According to the memory colour effect, the colour of a colour-diagnostic object is not perceived independently of the object itself. Instead, it has been shown through an achromatic adjustment method that colour-diagnostic objects still appear slightly in their typical colour, even when they are colourimetrically grey. Bayesian models provide a promising approach to capture the effect of prior knowledge on colour perception and to link these effects to more general effects of cue integration. Here, we model memory colour effects using prior knowledge about typical colours as priors for the grey adjustments in a Bayesian model. This simple model does not involve any fitting of free parameters. The Bayesian model roughly captured the magnitude of the measured memory colour effect for photographs of objects. To some extent, the model predicted observed differences in memory colour effects across objects. The model could not account for the differences in memory colour effects across different levels of realism in the object images. The Bayesian model provides a particularly simple account of memory colour effects, capturing some of the multiple sources of variation of these effects. PMID:29760874

DAMS: A Model to Assess Domino Effects by Using Agent-Based Modeling and Simulation.

PubMed

Zhang, Laobing; Landucci, Gabriele; Reniers, Genserik; Khakzad, Nima; Zhou, Jianfeng

2017-12-19

Historical data analysis shows that escalation accidents, so-called domino effects, have an important role in disastrous accidents in the chemical and process industries. In this study, an agent-based modeling and simulation approach is proposed to study the propagation of domino effects in the chemical and process industries. Different from the analytical or Monte Carlo simulation approaches, which normally study the domino effect at probabilistic network levels, the agent-based modeling technique explains the domino effects from a bottom-up perspective. In this approach, the installations involved in a domino effect are modeled as agents whereas the interactions among the installations (e.g., by means of heat radiation) are modeled via the basic rules of the agents. Application of the developed model to several case studies demonstrates the ability of the model not only in modeling higher-level domino effects and synergistic effects but also in accounting for temporal dependencies. The model can readily be applied to large-scale complicated cases. © 2017 Society for Risk Analysis.

Estimating, Testing, and Comparing Specific Effects in Structural Equation Models: The Phantom Model Approach

ERIC Educational Resources Information Center

Macho, Siegfried; Ledermann, Thomas

2011-01-01

The phantom model approach for estimating, testing, and comparing specific effects within structural equation models (SEMs) is presented. The rationale underlying this novel method consists in representing the specific effect to be assessed as a total effect within a separate latent variable model, the phantom model that is added to the main…

Fixed-scale statistics and the geometry of turbulent dispersion at high Reynolds number via numerical simulation

NASA Astrophysics Data System (ADS)

Hackl, Jason F.

The relative dispersion of one uid particle with respect to another is fundamentally related to the transport and mixing of contaminant species in turbulent flows. The most basic consequence of Kolmogorov's 1941 similarity hypotheses for relative dispersion, the Richardson-Obukhov law that mean-square pair separation distance grows with the cube of time t3 at intermediate times in the inertial subrange, is notoriously difficult to observe in the environment, laboratory, and direct numerical simulations (DNS). Inertial subrange scaling in size parameters like requires careful adjustment for the initial conditions of the dispersion process as well as a very wide range of scales (high Reynolds number) in the flow being studied. However, the statistical evolution of the shapes of clusters of more than two particles has already exhibited statistical invariance at intermediate times in existing DNS. This invariance is identified with inertial-subrange scaling and is more readily observed than inertial-subrange scaling for the seemingly simpler quantity . Results from dispersion of clusters of four particles (called tetrads) in large-scale DNS at grid resolutions up to 40963 and Taylor-scale Reynolds numbers Rlambda from 140 to 1000 are used to explore the question of statistical universality in measures of the size and shape of tetrahedra in homogeneous isotropic turbulence in distinct scaling regimes at very small times (ballistic), intermediate times (inertial) and very late times (diffusive). Derivatives of 1/3 with respect to time normalized by the characteristic time scale at the initial tetrad size r0 constitute a powerful technique in isolating t3 scaling in . This technique is applied to the eigenvalues of a moment-of-inertia-like tensor formed from the separation vectors between particles in the tetrad. Estimates of the proportionality constant g in the Richardson-Obukhov t3 law from DNS at Rlambda ≈ 1000 converge towards the value g ≈ 0.56 reported in previous studies. The exit time taken by a particle pair to first reach successively larger thresholds of fixed separation distance is also brie y discussed and found to have unexplained dependence on initial separation distance for negative moments, but good inertial range scaling for positive moments. The use of diffusion models of relative dispersion in the inertial subrange to connect mean exit time to g is also tested and briefly discussed in these simulations. Mean values and probability density functions of shape parameters including the triangle aspect ratio w, tetrahedron volume-to-gyration radius ratio V2/3/R 2 and normalized moment-of-inertia eigenvalues are all found to approach invariant forms in the inertial subrange for a wider range of initial separations than size parameters such as mean-square gyration radius. These results constitute the clearest evidence to date that turbulence has a tendency to distort and elongate multiparticle configurations more severely in the inertial subrange than it does in the diffusive regime at asymptotically late time. Triangle statistics are found to be independent of initial shape for all time beyond the ballistic regime. The development and testing of different schemes for parallelizing the cubic spline interpolation procedure for particle velocities needed to track particles in DNS is also covered. A "pipeline" method of moving batches of particles from processor to processor is adopted due to its low memory overhead, but there are challenges in achieving good performance scaling.

Bayesian inference for two-part mixed-effects model using skew distributions, with application to longitudinal semicontinuous alcohol data.

PubMed

Xing, Dongyuan; Huang, Yangxin; Chen, Henian; Zhu, Yiliang; Dagne, Getachew A; Baldwin, Julie

2017-08-01

Semicontinuous data featured with an excessive proportion of zeros and right-skewed continuous positive values arise frequently in practice. One example would be the substance abuse/dependence symptoms data for which a substantial proportion of subjects investigated may report zero. Two-part mixed-effects models have been developed to analyze repeated measures of semicontinuous data from longitudinal studies. In this paper, we propose a flexible two-part mixed-effects model with skew distributions for correlated semicontinuous alcohol data under the framework of a Bayesian approach. The proposed model specification consists of two mixed-effects models linked by the correlated random effects: (i) a model on the occurrence of positive values using a generalized logistic mixed-effects model (Part I); and (ii) a model on the intensity of positive values using a linear mixed-effects model where the model errors follow skew distributions including skew- t and skew-normal distributions (Part II). The proposed method is illustrated with an alcohol abuse/dependence symptoms data from a longitudinal observational study, and the analytic results are reported by comparing potential models under different random-effects structures. Simulation studies are conducted to assess the performance of the proposed models and method.

Statistical properties of four effect-size measures for mediation models.

PubMed

Miočević, Milica; O'Rourke, Holly P; MacKinnon, David P; Brown, Hendricks C

2018-02-01

This project examined the performance of classical and Bayesian estimators of four effect size measures for the indirect effect in a single-mediator model and a two-mediator model. Compared to the proportion and ratio mediation effect sizes, standardized mediation effect-size measures were relatively unbiased and efficient in the single-mediator model and the two-mediator model. Percentile and bias-corrected bootstrap interval estimates of ab/s Y , and ab(s X )/s Y in the single-mediator model outperformed interval estimates of the proportion and ratio effect sizes in terms of power, Type I error rate, coverage, imbalance, and interval width. For the two-mediator model, standardized effect-size measures were superior to the proportion and ratio effect-size measures. Furthermore, it was found that Bayesian point and interval summaries of posterior distributions of standardized effect-size measures reduced excessive relative bias for certain parameter combinations. The standardized effect-size measures are the best effect-size measures for quantifying mediated effects.

Bias and inference from misspecified mixed-effect models in stepped wedge trial analysis.

PubMed

Thompson, Jennifer A; Fielding, Katherine L; Davey, Calum; Aiken, Alexander M; Hargreaves, James R; Hayes, Richard J

2017-10-15

Many stepped wedge trials (SWTs) are analysed by using a mixed-effect model with a random intercept and fixed effects for the intervention and time periods (referred to here as the standard model). However, it is not known whether this model is robust to misspecification. We simulated SWTs with three groups of clusters and two time periods; one group received the intervention during the first period and two groups in the second period. We simulated period and intervention effects that were either common-to-all or varied-between clusters. Data were analysed with the standard model or with additional random effects for period effect or intervention effect. In a second simulation study, we explored the weight given to within-cluster comparisons by simulating a larger intervention effect in the group of the trial that experienced both the control and intervention conditions and applying the three analysis models described previously. Across 500 simulations, we computed bias and confidence interval coverage of the estimated intervention effect. We found up to 50% bias in intervention effect estimates when period or intervention effects varied between clusters and were treated as fixed effects in the analysis. All misspecified models showed undercoverage of 95% confidence intervals, particularly the standard model. A large weight was given to within-cluster comparisons in the standard model. In the SWTs simulated here, mixed-effect models were highly sensitive to departures from the model assumptions, which can be explained by the high dependence on within-cluster comparisons. Trialists should consider including a random effect for time period in their SWT analysis model. © 2017 The Authors. Statistics in Medicine published by John Wiley & Sons Ltd. © 2017 The Authors. Statistics in Medicine published by John Wiley & Sons Ltd.

Bias and inference from misspecified mixed‐effect models in stepped wedge trial analysis

PubMed Central

Fielding, Katherine L.; Davey, Calum; Aiken, Alexander M.; Hargreaves, James R.; Hayes, Richard J.

2017-01-01

Many stepped wedge trials (SWTs) are analysed by using a mixed‐effect model with a random intercept and fixed effects for the intervention and time periods (referred to here as the standard model). However, it is not known whether this model is robust to misspecification. We simulated SWTs with three groups of clusters and two time periods; one group received the intervention during the first period and two groups in the second period. We simulated period and intervention effects that were either common‐to‐all or varied‐between clusters. Data were analysed with the standard model or with additional random effects for period effect or intervention effect. In a second simulation study, we explored the weight given to within‐cluster comparisons by simulating a larger intervention effect in the group of the trial that experienced both the control and intervention conditions and applying the three analysis models described previously. Across 500 simulations, we computed bias and confidence interval coverage of the estimated intervention effect. We found up to 50% bias in intervention effect estimates when period or intervention effects varied between clusters and were treated as fixed effects in the analysis. All misspecified models showed undercoverage of 95% confidence intervals, particularly the standard model. A large weight was given to within‐cluster comparisons in the standard model. In the SWTs simulated here, mixed‐effect models were highly sensitive to departures from the model assumptions, which can be explained by the high dependence on within‐cluster comparisons. Trialists should consider including a random effect for time period in their SWT analysis model. © 2017 The Authors. Statistics in Medicine published by John Wiley & Sons Ltd. PMID:28556355

Macro-level pedestrian and bicycle crash analysis: Incorporating spatial spillover effects in dual state count models.

PubMed

Cai, Qing; Lee, Jaeyoung; Eluru, Naveen; Abdel-Aty, Mohamed

2016-08-01

This study attempts to explore the viability of dual-state models (i.e., zero-inflated and hurdle models) for traffic analysis zones (TAZs) based pedestrian and bicycle crash frequency analysis. Additionally, spatial spillover effects are explored in the models by employing exogenous variables from neighboring zones. The dual-state models such as zero-inflated negative binomial and hurdle negative binomial models (with and without spatial effects) are compared with the conventional single-state model (i.e., negative binomial). The model comparison for pedestrian and bicycle crashes revealed that the models that considered observed spatial effects perform better than the models that did not consider the observed spatial effects. Across the models with spatial spillover effects, the dual-state models especially zero-inflated negative binomial model offered better performance compared to single-state models. Moreover, the model results clearly highlighted the importance of various traffic, roadway, and sociodemographic characteristics of the TAZ as well as neighboring TAZs on pedestrian and bicycle crash frequency. Copyright © 2016 Elsevier Ltd. All rights reserved.

The crystal chemistry of four thorium sulfates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Albrecht, Amanda J.; Sigmon, Ginger E.; Moore-Shay, Laura

2011-07-15

Four thorium sulfate compounds have been synthesized and characterized. [Th(SO{sub 4}){sub 2}(H{sub 2}O){sub 7}].2H{sub 2}O (ThS1) crystallizes in space group P2{sub 1}/m, a=7.2488(4), b=12.1798(7), c=8.0625(5) A, {beta}=98.245(1){sup o}; Na{sub 10}[Th{sub 2}(SO{sub 4}){sub 9}(H{sub 2}O){sub 2}].3H{sub 2}O (ThS2), Pna2{sub 1}, a=17.842(2), b=6.9317(8), c=27.550(3) A; Na{sub 2}[Th{sub 2}(SO{sub 4}){sub 5}(H{sub 2}O){sub 3}].H{sub 2}O (ThS3), C2/c, a=16.639(2), b=9.081(1), c=25.078(3) A, {beta}= 95.322(2){sup o}; [Th{sub 4}(SO{sub 4}){sub 7}(OH){sub 2}(H{sub 2}O){sub 6}].2H{sub 2}O (ThS4), Pnma, a=18.2127(9), b=11.1669(5), c=14.4705(7) A. In all cases the Th cations are coordinated by nine O atoms corresponding to SO{sub 4} tetrahedra, OH groups, and H{sub 2}O groups. The structural unitmore » of ThS1 is an isolated cluster consisting of a single Th polyhedron with two monodentate SO{sub 4} tetrahedra and seven H{sub 2}O groups. A double-wide Th sulfate chain is the basis of ThS2. The structures of ThS3 and ThS4 are frameworks of Th polyhedra and sulfate tetrahedra, and each contains channels that extend through the framework. One of the Th cations in ThS3 is coordinated by a bidentate SO{sub 4} tetrahedron, and ThS4 is unusual in the presence of a pair of Th cations that share a polyhedral face. - Graphical abstract: The structures of four hydrous thorium sulfates are reported that have structural units consisting of finite clusters, chains, and frameworks. Highlights: > Four hydrous thorium sulfates have structural units consisting of finite clusters, chains, and frameworks. > In each the Th cations are coordinated by nine O atoms from SO{sub 4} tetrahedra, OH groups, and H{sub 2}O groups. > The details of the linkages of ThO{sub 9} polyhedra and sulfate tetrahedra vary considerably in these structures.« less

Determination of molecular weight of a purified fraction of colloidal calcium phosphate derived from the casein micelles of bovine milk.

PubMed

Choi, J; Horne, D S; Lucey, J A

2011-07-01

Colloidal calcium phosphate (CCP) plays a key role in the formation and integrity of casein (CN) micelles. However, limited information is available on the molecular weight (M(w)) of CCP. Recently, we theoretically derived the M(w) of CCP and the objectives of this study were to experimentally determine the M(w) of CCP. We used 2 methods to prepare CCP fractions: skim milk was enzymatically digested with either trypsin or a combination of papain and proteinase enzymes to remove most CN. The CN phosphopeptides are resistant to trypsin hydrolysis. Digestion was carried out in a membrane tube that was dialyzed against the same bulk milk used in sample preparation to remove small peptides and to minimize perturbation of CCP. After digestion, the protein contents of the enzyme-treated milks were 0.92 and 0.36% for the trypsin and papain-proteinase treatments, respectively. Size-exclusion chromatography, coupled with multi-angle laser light scattering, was used to separate the CCP-phosphopeptide fraction from the digested mixture. Simulated milk ultrafiltrate was used as a mobile phase during size-exclusion chromatography separation to try to preserve the integrity of CCP. Size-exclusion chromatography peaks, which had higher Ca and P contents than the baseline, were identified as the likely fractions containing the phosphopeptide-stabilized CCP; this peak eluted with retention times of 100 to approximately 110 min for trypsinated samples. The papain-proteinase treatment caused excessive loss of CN that were needed to stabilize CCP, which resulted in no obvious peak that had elevated Ca and P contents. Debye plots at these retention times indicated that the weight-average M(w) for the fraction prepared by trypsin was 17,450 g/mol. Attempts to estimate the M(w) of the phosphopeptides associated with CCP using sodium dodecyl sulfate-PAGE were not successful, as we did not observe any peptide bands in these gels, presumably because of their low concentration in the isolated, unconcentrated fraction. Assuming that 4 CN phosphopeptides stabilized each CCP and if the M(w) of each of these phosphopeptides was about 2,500 g/mol, then the M(w) of CCP would be around 7,450 g/mol. This experimental value was close to the theoretically-derived M(w) of 4,897 and 9,757 g/mol for tetrahedron and bi-pyramid shaped objects, respectively, when using the brushite form of calcium phosphate. Copyright © 2011 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

Speciation and precipitation of heavy metals in high-metal and high-acid mine waters from the Iberian Pyrite Belt (Portugal).

PubMed

Durães, Nuno; Bobos, Iuliu; da Silva, Eduardo Ferreira

2017-02-01

Acid mine waters (AMW) collected during high- and low-flow water conditions from the Lousal, Aljustrel, and São Domingos mining areas (Iberian Pyrite Belt) were physicochemically analyzed. Speciation calculation using PHREEQC code confirms the predominance of Me n+ and Me-SO 4 species in AMW samples. Higher concentration of sulfate species (Me-SO 4 ) than free ion species (Me n+ , i.e., Al, Fe, and Pb) were found, whereas opposite behavior is verified for Mg, Cu, and Zn. A high mobility of Zn than Cu and Pb was identified. The sulfate species distribution shows that Fe 3+ -SO 4 2- , SO 4 2- , HSO 4 - , Al-SO 4 , MgSO 4 0 , and CaSO 4 0 are the dominant species, in agreement with the simple and mixed metal sulfates and oxy-hydroxysulphates precipitated from AMW. The saturation indices (SI) of melanterite and epsomite show a positive correlation with Cu and Zn concentrations in AMW, which are frequently retained in simple metal sulfates. Lead is well correlated with jarosite and alunite (at least in very acid conditions) than with simple metal sulfates. The Pb for K substitution in jarosite occurs as increasing Pb concentration in solution. Lead mobility is also controlled by anglesite precipitation (a fairly insoluble sulfate), where a positive correlation was ascertained when the SI approaches equilibrium. The zeta potential of AMW decreased as pH increased due to colloidal particles aggregation, where water species change from SO 4 2- to OH - species during acid to alkaline conditions, respectively. The AMW samples were supersaturated in schwertmannite and goethite, confirmed by the Me n+ -SO 4 , Me n+ -Fe-O-OH, or Me n+ -S-O-Fe-O complexes identified by attenuated total reflectance infrared spectroscopy (ATR-IR). The ATR-IR spectrum of an AMW sample with pH 3.5 (sample L1) shows well-defined vibration plans attributed to SO 4 tetrahedron bonded with Fe-(oxy)hydroxides and the Me n+ sorbed by either SO 4 or Fe-(oxy)hydroxides. For samples with lower pH values (pH ~ 2.5-samples SD1 and SD4), the vibration plans attributed to Me n+ sorption are not evidenced, indicating its release in solution. The sorption of heavy metals on the first precipitated simple metal sulfates was ascertained by scanning electron microscopy coupled with X-ray spectrometry (SEM-EDX), where X-ray maps of Cu and Zn confirm a distribution of both metals in the melanterite structure.

Crystal engineering of giant molecules based on perylene diimide conjugated polyhedral oligomeric silsesquioxane nano-atom

NASA Astrophysics Data System (ADS)

Ren, He

Molecular architectures and topologies are found contributing to the formation of supramolecular structures of giant molecules. Dr. Cheng's research group developed a diverse of giant molecules via precisely controlled chemistry synthetic routes. These giant molecules can be categorized into several different families, namely giant surfactants, giant shape amphiphiles and giant polyhedron. By analyzing the hierarchical structures of these carefully designed and precisely synthesized giant molecules, the structural factors which affect, or even dominates, in some cases, the formation of supramolecular structures are revealed in these intensive researches. The results will further contribute to the understanding of dependence of supramolecular structures on molecular designs as well as molecular topology, and providing a practical solution to the scaling up of microscopic molecular functionalities to macroscopic material properties. Molecular Nano Particles (MNPs), including fullerene (C60), POSS, Polyoxometalate (POM) and proteins etc., is defined and applied as a specific type of building blocks in the design and synthesis of giant molecules. The persistence in shape and symmetry is considered as one of the major properties of MNPs. This persistence will support the construction of giant molecules for further supramolecular structures' study by introducing specific shapes, or precisely located side groups which will facilitate self-assembling behaviors with pre-programmed secondary interactions. Dictating material physical properties by its chemical composition is an attractive yet currently failed approach in the study of materials. However, the pursuit of determining material properties by microscopic molecular level properties is never seized, and found its solution when the idea of crystal engineering is raised: should each atom in the material is located exactly where it is designed to be and is properly bonded, the property of the material is hence determined. In such "bottom-up" approach, the precise fabrication of 2 nm 100 nm nanostructures, is of great research interest. In this thesis, crystal engineering of giant molecules based on PDI conjugated POSS Nano-Atom (PDI-BPOSS) nano-atoms via self-assembly is performed and studied. Herein, three different giant molecules were synthesized: shape amphiphile, m-phenyl-(PDI-BPOSS)2 (S1) and tetrahedron, R-(PDI-BPOSS)4 (S2) and S-(PDI-BPOSS)4 (S3). Single crystals were grown for S1 and S2, X-ray diffraction (XRD), Scanning Electron Microscopy (SEM) and transmission electron microscopy (TEM) were performed, and crystal structures of these samples were determined, while hexagonal superlattice without crystal order can be observed for S3 to exhibit crystal-like morphology.

NASA Tech Briefs, January 2012

NASA Technical Reports Server (NTRS)

2012-01-01

Contents of this issue are: (1) Energy-Based Tetrahedron Sensor for High-Temperature, High-Pressure Environments (2) Handheld Universal Diagnostic Sensor (3) Large-Area Vacuum Ultraviolet Sensors (4) Fiber Bragg Grating Sensor System for Monitoring Smart Composite Aerospace Structures (5) Health-Enabled Smart Sensor Fusion Technology (6) Extended-Range Passive RFID and Sensor Tags (7) Hybrid Collaborative Learning for Classification and Clustering in Sensor Networks (8) Self-Healing, Inflatable, Rigidizable Shelter (9) Improvements in Cold-Plate Fabrication (10) Technique for Radiometer and Antenna Array Calibration - TRAAC (11) Real-Time Cognitive Computing Architecture for Data Fusion in a Dynamic Environment (12) Programmable Digital Controller (13) Use of CCSDS Packets Over SpaceWire to Control Hardware (14) Key Decision Record Creation and Approval Module (15) Enhanced Graphics for Extended Scale Range (16) Debris Examination Using Ballistic and Radar Integrated Software (17) Data Distribution System (DDS) and Solar Dynamic Observatory Ground Station (SDOGS) (18) Integration Manager (19) Eclipse-Free-Time Assessment Tool for IRIS (20) Automated and Manual Rocket Crater Measurement Software (21) MATLAB Stability and Control Toolbox Trim and Static Stability Module (22) Patched Conic Trajectory Code (23) Ring Image Analyzer (24) SureTrak Probability of Impact Display (25) Implementation of a Non-Metallic Barrier in an Electric Motor (26) Multi-Mission Radioisotope Thermoelectric Generator Heat Exchangers for the Mars Science Laboratory Rover (27) Uniform Dust Distributor for Testing Radiative Emittance of Dust-Coated Surfaces (28) MicroProbe Small Unmanned Aerial System (29) Highly Stable and Active Catalyst for Sabatier Reactions (30) Better Proton-Conducting Polymers for Fuel-Cell Membranes (31) CCD Camera Lens Interface for Real-Time Theodolite Alignment (32) Peregrine 100-km Sounding Rocket Project (33) SOFIA Closed- and Open-Door Aerodynamic Analyses (34) Sonic Thermometer for High-Altitude Balloons (35) Near-Infrared Photon-Counting Camera for High-Sensitivity Observations (36) Integrated Optics Achromatic Nuller for Stellar Interferometry (37) High-Speed Digital Interferometry (38) Ultra-Miniature Lidar Scanner for Launch Range Data Collection (39) Shape and Color Features for Object Recognition Search (40) Explanation Capabilities for Behavior-Based Robot Control (41) A DNA-Inspired Encryption Methodology for Secure, Mobile Ad Hoc Networks (42) Quality Control Method for a Micro-Nano-Channel Microfabricated Device (43) Corner-Cube Retroreflector Instrument for Advanced Lunar Laser Ranging (44) Electrospray Collection of Lunar Dust (45) Fabrication of a Kilopixel Array of Superconducting Microcalorimeters with Microstripline Wiring Spacecraft Attitude Tracking and Maneuver Using Combined Magnetic Actuators (46) Coherent Detector for Near-Angle Scattering and Polarization Characterization of Telescope Mirror Coatings

Model Selection with the Linear Mixed Model for Longitudinal Data

ERIC Educational Resources Information Center

Ryoo, Ji Hoon

2011-01-01

Model building or model selection with linear mixed models (LMMs) is complicated by the presence of both fixed effects and random effects. The fixed effects structure and random effects structure are codependent, so selection of one influences the other. Most presentations of LMM in psychology and education are based on a multilevel or…

Are adverse effects incorporated in economic models? An initial review of current practice.

PubMed

Craig, D; McDaid, C; Fonseca, T; Stock, C; Duffy, S; Woolacott, N

2009-12-01

To identify methodological research on the incorporation of adverse effects in economic models and to review current practice. Major electronic databases (Cochrane Methodology Register, Health Economic Evaluations Database, NHS Economic Evaluation Database, EconLit, EMBASE, Health Management Information Consortium, IDEAS, MEDLINE and Science Citation Index) were searched from inception to September 2007. Health technology assessment (HTA) reports commissioned by the National Institute for Health Research (NIHR) HTA programme and published between 2004 and 2007 were also reviewed. The reviews of methodological research on the inclusion of adverse effects in decision models and of current practice were carried out according to standard methods. Data were summarised in a narrative synthesis. Of the 719 potentially relevant references in the methodological research review, five met the inclusion criteria; however, they contained little information of direct relevance to the incorporation of adverse effects in models. Of the 194 HTA monographs published from 2004 to 2007, 80 were reviewed, covering a range of research and therapeutic areas. In total, 85% of the reports included adverse effects in the clinical effectiveness review and 54% of the decision models included adverse effects in the model; 49% included adverse effects in the clinical review and model. The link between adverse effects in the clinical review and model was generally weak; only 3/80 (< 4%) used the results of a meta-analysis from the systematic review of clinical effectiveness and none used only data from the review without further manipulation. Of the models including adverse effects, 67% used a clinical adverse effects parameter, 79% used a cost of adverse effects parameter, 86% used one of these and 60% used both. Most models (83%) used utilities, but only two (2.5%) used solely utilities to incorporate adverse effects and were explicit that the utility captured relevant adverse effects; 53% of those models that included utilities derived them from patients on treatment and could therefore be interpreted as capturing adverse effects. In total, 30% of the models that included adverse effects used withdrawals related to drug toxicity and therefore might be interpreted as using withdrawals to capture adverse effects, but this was explicitly stated in only three reports. Of the 37 models that did not include adverse effects, 18 provided justification for this omission, most commonly lack of data; 19 appeared to make no explicit consideration of adverse effects in the model. There is an implicit assumption within modelling guidance that adverse effects are very important but there is a lack of clarity regarding how they should be dealt with and considered in modelling. In many cases a lack of clear reporting in the HTAs made it extremely difficult to ascertain what had actually been carried out in consideration of adverse effects. The main recommendation is for much clearer and explicit reporting of adverse effects, or their exclusion, in decision models and for explicit recognition in future guidelines that 'all relevant outcomes' should include some consideration of adverse events.

Three novel approaches to structural identifiability analysis in mixed-effects models.

PubMed

Janzén, David L I; Jirstrand, Mats; Chappell, Michael J; Evans, Neil D

2016-05-06

Structural identifiability is a concept that considers whether the structure of a model together with a set of input-output relations uniquely determines the model parameters. In the mathematical modelling of biological systems, structural identifiability is an important concept since biological interpretations are typically made from the parameter estimates. For a system defined by ordinary differential equations, several methods have been developed to analyse whether the model is structurally identifiable or otherwise. Another well-used modelling framework, which is particularly useful when the experimental data are sparsely sampled and the population variance is of interest, is mixed-effects modelling. However, established identifiability analysis techniques for ordinary differential equations are not directly applicable to such models. In this paper, we present and apply three different methods that can be used to study structural identifiability in mixed-effects models. The first method, called the repeated measurement approach, is based on applying a set of previously established statistical theorems. The second method, called the augmented system approach, is based on augmenting the mixed-effects model to an extended state-space form. The third method, called the Laplace transform mixed-effects extension, is based on considering the moment invariants of the systems transfer function as functions of random variables. To illustrate, compare and contrast the application of the three methods, they are applied to a set of mixed-effects models. Three structural identifiability analysis methods applicable to mixed-effects models have been presented in this paper. As method development of structural identifiability techniques for mixed-effects models has been given very little attention, despite mixed-effects models being widely used, the methods presented in this paper provides a way of handling structural identifiability in mixed-effects models previously not possible. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.