Syntheses, crystal structures and spectroscopic properties of copper(II)-tetracyanometallate(II) complexes with nicotinamide and isonicotinamide ligands

NASA Astrophysics Data System (ADS)

Sayın, Elvan; Kürkçüoğlu, Güneş Süheyla; Yeşilel, Okan Zafer; Hökelek, Tuncer

2015-09-01

Four new one dimensional (1D) cyanide complexes, namely {[Cu(NH3)4(μ-na)][M‧(CN)4]}n and {[Cu(NH3)2(ina)2M‧(μ-CN)2(CN)2]}n (M‧(II) = Pd (1 and 3) or Pt (2 and 4), na:nicotinamide and ina:isonicotinamide) have been synthesized and characterized by elemental, spectral (FT-IR and Raman), and thermal (TG, DTG and DTA) analyses. The crystal structures of complexes 1-3 have been determined by single crystal X-ray diffraction technique. In complexes 1 and 2, na ligand is coordinated to the adjacent Cu(II) ions as a bridging ligand, giving rise to 1D linear cationic chain and the [M‧(CN)4]2- anionic complex acts as a counter ion. Complexes 3 and 4 are also 1D linear chain in which two cyanide ligands bridged neighboring M‧(II) and Cu(II) ions, while ina ligand is coordinated Cu(II) ion through nitrogen atom of pyridine ring. In the complexes, the Cu(II) ions adopt distorted octahedral geometries, while M‧(II) ions are four coordinated with four carbon atoms from cyanide ligands in square-planar geometries. The adjacent chains are further stacked through intermolecular hydrogen bond, Nsbnd Hṡṡṡπ, Csbnd H⋯M‧ and M‧⋯π interactions to form 3D supramolecular networks. Vibration assignments are given for all the observed bands. In addition, thermal stabilities of the compounds are also discussed.

A mixed valence zinc dithiolene system with spectator metal and reactor ligands.

PubMed

Ratvasky, Stephen C; Mogesa, Benjamin; van Stipdonk, Michael J; Basu, Partha

2016-08-16

Neutral complexes of zinc with N,N'-diisopropylpiperazine-2,3-dithione ( i Pr 2 Dt 0 ) and N,N'-dimethylpiperazine-2,3-dithione (Me 2 Dt 0 ) with chloride or maleonitriledithiolate (mnt 2- ) as coligands have been synthesized and characterized. The molecular structures of these zinc complexes have been determined using single crystal X-ray diffractometry. Complexes recrystallize in monoclinic P type systems with zinc adopting a distorted tetrahedral geometry. Two zinc complexes with mixed-valent dithiolene ligands exhibit ligand-to-ligand charge transfer bands. Optimized geometries, molecular vibrations and electronic structures of charge-transfer complexes were calculated using density functional theory (B3LYP/6-311G+(d,p) level). Redox orbitals are shown to be almost exclusively ligand in nature, with a HOMO based heavily on the electron-rich maleonitriledithiolate ligand, and a LUMO comprised mostly of the electron-deficient dithione ligand. Charge transfer is thus believed to proceed from dithiolate HOMO to dithione LUMO, showing ligand-to-ligand redox interplay across a d 10 metal.

Complete characterization of the constrained geometry bimolecular reaction O(1D)+N2O-->NO+NO by three-dimensional velocity map imaging

NASA Astrophysics Data System (ADS)

Gödecke, Niels; Maul, Christof; Chichinin, Alexey I.; Kauczok, Sebastian; Gericke, Karl-Heinz

2009-08-01

The bimolecular reaction O(D1)+N2O→NO+NO was photoinitiated in the (N2O)2 dimer at a wavelength of 193 nm and was investigated by three-dimensional (3D) velocity map imaging. State selective 3D momentum vector distributions were monitored and analyzed. For the first time, kinetic energy resolution and stereodynamic information about the reaction under constrained geometry conditions is available. Directly observable NO products exhibit moderate vibrational excitation and are rotationally and translationally cold. Speed and spatial distributions suggest a pronounced backward scattering of the observed products with respect to the direction of motion of the O(D1) atom. Forward scattered partner products, which are not directly detectable are also translationally cold, but carry very large internal energy as vibration or rotation. The results confirm and extend previous studies on the complex initiated reaction system. The restricted geometry of the van der Waals complex seems to favor an abstraction reaction of the terminal nitrogen atom by the O(D1) atom, which is in striking contrast to the behavior observed for the unrestricted gas phase reaction under bulk conditions.

Reassessing Geophysical Models of the Bushveld Complex in 3D

NASA Astrophysics Data System (ADS)

Cole, J.; Webb, S. J.; Finn, C.

2012-12-01

Conceptual geophysical models of the Bushveld Igneous Complex show three possible geometries for its mafic component: 1) Separate intrusions with vertical feeders for the eastern and western lobes (Cousins, 1959) 2) Separate dipping sheets for the two lobes (Du Plessis and Kleywegt, 1987) 3) A single saucer-shaped unit connected at depth in the central part between the two lobes (Cawthorn et al, 1998) Model three incorporates isostatic adjustment of the crust in response to the weight of the dense mafic material. The model was corroborated by results of a broadband seismic array over southern Africa, known as the Southern African Seismic Experiment (SASE) (Nguuri, et al, 2001; Webb et al, 2004). This new information about the crustal thickness only became available in the last decade and could not be considered in the earlier models. Nevertheless, there is still on-going debate as to which model is correct. All of the models published up to now have been done in 2 or 2.5 dimensions. This is not well suited to modelling the complex geometry of the Bushveld intrusion. 3D modelling takes into account effects of variations in geometry and geophysical properties of lithologies in a full three dimensional sense and therefore affects the shape and amplitude of calculated fields. The main question is how the new knowledge of the increased crustal thickness, as well as the complexity of the Bushveld Complex, will impact on the gravity fields calculated for the existing conceptual models, when modelling in 3D. The three published geophysical models were remodelled using full 3Dl potential field modelling software, and including crustal thickness obtained from the SASE. The aim was not to construct very detailed models, but to test the existing conceptual models in an equally conceptual way. Firstly a specific 2D model was recreated in 3D, without crustal thickening, to establish the difference between 2D and 3D results. Then the thicker crust was added. Including the less dense, thicker crust underneath the Bushveld Complex necessitates the presence of dense material in the central area between the eastern and western lobes. The simplest way to achieve this is to model the mafic component of the Bushveld Complex as a single intrusion. This is similar to what the first students of the Bushveld Complex suggested. Conceptual models are by definition simplified versions of the real situation, and the geometry of the Bushveld Complex is expected to be much more intricate. References Cawthorn, R.G., Cooper, G.R.J., Webb, S.J. (1998). Connectivity between the western and eastern limbs of the Bushveld Complex. S Afr J Geol, 101, 291-298. Cousins, C.A. (1959). The structure of the mafic portion of the Bushveld Igneous Complex. Trans Geol Soc S Afr, 62, 179-189. Du Plessis, A., Kleywegt, R.J. (1987). A dipping sheet model for the mafic lobes of the Bushveld Complex. S Afr J Geol, 90, 1-6. Nguuri, T.K., Gore, J., James, D.E., Webb, S.J., Wright, C., Zengeni, T.G., Gwavava, O., Snoke, J.A. and Kaapvaal Seismic Group. (2001). Crustal structure beneath southern Africa and its implications for the formation and evolution of the Kaapvaal and Zimbabwe cratons. Geoph Res Lett, 28, 2501-2504. Webb, S.J., Cawthorn, R.G., Nguuri, T., James, D. (2004). Gravity modelling of Bushveld Complex connectivity supported by Southern African Seismic Experiment results, S Afr J Geol, 107, 207-218.

Performance characterization of complex fuel port geometries for hybrid rocket fuel grains

NASA Astrophysics Data System (ADS)

Bath, Andrew

This research investigated the 3D printing and burning of fuel grains with complex geometry and the development of software capable of modeling and predicting the regression of a cross-section of these complex fuel grains. The software developed did predict the geometry to a fair degree of accuracy, especially when enhanced corner rounding was turned on. The model does have some drawbacks, notably being relatively slow, and does not perfectly predict the regression. If corner rounding is turned off, however, the model does become much faster; although less accurate, this method does still predict a relatively accurate resulting burn geometry, and is fast enough to be used for performance-tuning or genetic algorithms. In addition to the modeling method, preliminary investigations into the burning behavior of fuel grains with a helical flow path were performed. The helix fuel grains have a regression rate of nearly 3 times that of any other fuel grain geometry, primarily due to the enhancement of the friction coefficient between the flow and flow path.

The Co(II), Ni(II) and Cu(II) complexes with herbicide 2,4-dichlorophenoxyacetic acid - Synthesis and structural studies

NASA Astrophysics Data System (ADS)

Drzewiecka-Antonik, Aleksandra; Ferenc, Wiesława; Wolska, Anna; Klepka, Marcin T.; Cristóvão, Beata; Sarzyński, Jan; Rejmak, Paweł; Osypiuk, Dariusz

2017-01-01

The Co(II), Ni(II) and Cu(II) complexes with herbicide 2,4-dichlorophenoxyacetic acid (2,4-D) were synthesized and structurally characterized. The geometry of metal-ligand interaction was refined using XAFS and DFT studies. The Co(2,4-D)2·6H2O and Ni(2,4-D)2·4H2O complexes have octahedral geometry with two carboxylate groups of 2,4-D anions and four water molecules in the coordination sphere. The square planar geometry around metal cations formed by the carboxylate groups from two monodentate ligands and two water molecules, is observed for Cu(2,4-D)2·4H2O complex. In the recrystallized Ni(II) complex dinuclear 'Chinese lantern' structures with bridging carboxylate groups of 2,4-D were observed.

Visualizing Three-dimensional Slab Geometries with ShowEarthModel

NASA Astrophysics Data System (ADS)

Chang, B.; Jadamec, M. A.; Fischer, K. M.; Kreylos, O.; Yikilmaz, M. B.

2017-12-01

Seismic data that characterize the morphology of modern subducted slabs on Earth suggest that a two-dimensional paradigm is no longer adequate to describe the subduction process. Here we demonstrate the effect of data exploration of three-dimensional (3D) global slab geometries with the open source program ShowEarthModel. ShowEarthModel was designed specifically to support data exploration, by focusing on interactivity and real-time response using the Vrui toolkit. Sixteen movies are presented that explore the 3D complexity of modern subduction zones on Earth. The first movie provides a guided tour through the Earth's major subduction zones, comparing the global slab geometry data sets of Gudmundsson and Sambridge (1998), Syracuse and Abers (2006), and Hayes et al. (2012). Fifteen regional movies explore the individual subduction zones and regions intersecting slabs, using the Hayes et al. (2012) slab geometry models where available and the Engdahl and Villasenor (2002) global earthquake data set. Viewing the subduction zones in this way provides an improved conceptualization of the 3D morphology within a given subduction zone as well as the 3D spatial relations between the intersecting slabs. This approach provides a powerful tool for rendering earth properties and broadening capabilities in both Earth Science research and education by allowing for whole earth visualization. The 3D characterization of global slab geometries is placed in the context of 3D slab-driven mantle flow and observations of shear wave splitting in subduction zones. These visualizations contribute to the paradigm shift from a 2D to 3D subduction framework by facilitating the conceptualization of the modern subduction system on Earth in 3D space.

Electronic structure of the [MNH2]+ (M = Sc-Cu) complexes.

PubMed

Hendrickx, Marc F A; Clima, Sergiu

2006-11-23

B3LYP geometry optimizations for the [MNH2]+ complexes of the first-row transition metal cations (Sc+-Cu+) were performed. Without any exception the ground states of these unsaturated amide complexes were calculated to possess planar geometries. CASPT2 binding energies that were corrected for zero-point energies and including relativistic effects show a qualitative trend across the series that closely resembles the experimental observations. The electronic structures for the complexes of the early and middle transition metal cations (Sc+-Co+) differ from the electronic structures derived for the complexes of the late transition metal cations (Ni+ and Cu+). For the former complexes the relative higher position of the 3d orbitals above the singly occupied 2p(pi) HOMO of the uncoordinated NH2 induces an electron transfer from the 3d shell to 2p(pi). The stabilization of the 3d orbitals from the left to the right along the first-row transition metal series causes these orbitals to become situated below the HOMO of the NH2 ligand for Ni+ and Cu+, preventing a transfer from occurring in the [MNH2]+ complexes of these metal cations. Analysis of the low-lying states of the amide complexes revealed a rather unique characteristic of their electronic structures that was found across the entire series. Rather exceptionally for the whole of chemistry, pi-type interactions were calculated to be stronger than the corresponding sigma-type interactions. The origin of this extraordinary behavior can be ascribed to the low-lying sp2 lone pair orbital of the NH2 ligand with respect to the 3d level.

Enhanced In Vivo Bone and Blood Vessel Formation by Iron Oxide and Silica Doped 3D Printed Tricalcium Phosphate Scaffolds.

PubMed

Bose, Susmita; Banerjee, Dishary; Robertson, Samuel; Vahabzadeh, Sahar

2018-05-04

Calcium phosphate (CaP) ceramics show significant promise towards bone graft applications because of the compositional similarity to inorganic materials of bone. With 3D printing, it is possible to create ceramic implants that closely mimic the geometry of human bone and can be custom-designed for unusual injuries or anatomical sites. The objective of the study was to optimize the 3D-printing parameters for the fabrication of scaffolds, with complex geometry, made from synthesized tricalcium phosphate (TCP) powder. This study was also intended to elucidate the mechanical and biological effects of the addition of Fe +3 and Si +4 in TCP implants in a rat distal femur model for 4, 8, and 12 weeks. Doped with Fe +3 and Si +4 TCP scaffolds with 3D interconnected channels were fabricated to provide channels for micronutrients delivery and improved cell-material interactions through bioactive fixation. Addition of Fe +3 into TCP enhanced early-stage new bone formation by increasing type I collagen production. Neovascularization was observed in the Si +4 doped samples after 12 weeks. These findings emphasize that the additive manufacturing of scaffolds with complex geometry from synthesized ceramic powder with modified chemistry is feasible and may serve as a potential candidate to introduce angiogenic and osteogenic properties to CaPs, leading to accelerated bone defect healing.

NoSQL Based 3D City Model Management System

NASA Astrophysics Data System (ADS)

Mao, B.; Harrie, L.; Cao, J.; Wu, Z.; Shen, J.

2014-04-01

To manage increasingly complicated 3D city models, a framework based on NoSQL database is proposed in this paper. The framework supports import and export of 3D city model according to international standards such as CityGML, KML/COLLADA and X3D. We also suggest and implement 3D model analysis and visualization in the framework. For city model analysis, 3D geometry data and semantic information (such as name, height, area, price and so on) are stored and processed separately. We use a Map-Reduce method to deal with the 3D geometry data since it is more complex, while the semantic analysis is mainly based on database query operation. For visualization, a multiple 3D city representation structure CityTree is implemented within the framework to support dynamic LODs based on user viewpoint. Also, the proposed framework is easily extensible and supports geoindexes to speed up the querying. Our experimental results show that the proposed 3D city management system can efficiently fulfil the analysis and visualization requirements.

A three-dimensional insight into the complexity of flow convergence in mitral regurgitation: adjunctive benefit of anatomic regurgitant orifice area.

PubMed

Chandra, Sonal; Salgo, Ivan S; Sugeng, Lissa; Weinert, Lynn; Settlemier, Scott H; Mor-Avi, Victor; Lang, Roberto M

2011-09-01

Mitral effective regurgitant orifice area (EROA) using the flow convergence (FC) method is used to quantify the severity of mitral regurgitation (MR). However, it is challenging and prone to interobserver variability in complex valvular pathology. We hypothesized that real-time three-dimensional (3D) transesophageal echocardiography (RT3D TEE) derived anatomic regurgitant orifice area (AROA) can be a reasonable adjunct, irrespective of valvular geometry. Our goals were to 1) to determine the regurgitant orifice morphology and distance suitable for FC measurement using 3D computational flow dynamics and finite element analysis (FEA), and (2) to measure AROA from RT3D TEE and compare it with 2D FC derived EROA measurements. We studied 61 patients. EROA was calculated from 2D TEE images using the 2D-FC technique, and AROA was obtained from zoomed RT3DE TEE acquisitions using prototype software. 3D computational fluid dynamics by FEA were applied to 3D TEE images to determine the effects of mitral valve (MV) orifice geometry on FC pattern. 3D FEA analysis revealed that a central regurgitant orifice is suitable for FC measurements at an optimal distance from the orifice but complex MV orifice resulting in eccentric jets yielded nonaxisymmetric isovelocity contours close to the orifice where the assumptions underlying FC are problematic. EROA and AROA measurements correlated well (r = 0.81) with a nonsignificant bias. However, in patients with eccentric MR, the bias was larger than in central MR. Intermeasurement variability was higher for the 2D FC technique than for RT3DE-based measurements. With its superior reproducibility, 3D analysis of the AROA is a useful alternative to quantify MR when 2D FC measurements are challenging.

Applying Hand-Held 3D Printing Technology to the Teaching of VSEPR Theory

ERIC Educational Resources Information Center

Dean, Natalie L.; Ewan, Corrina; McIndoe, J. Scott

2016-01-01

The use of hand-held 3D printing technology provides a unique and engaging approach to learning VSEPR theory by enabling students to draw three-dimensional depictions of different molecular geometries, giving them an appreciation of the shapes of the building blocks of complex molecular structures. Students are provided with 3D printing pens and…

Semi-regular remeshing based trust region spherical geometry image for 3D deformed mesh used MLWNN

NASA Astrophysics Data System (ADS)

Dhibi, Naziha; Elkefi, Akram; Bellil, Wajdi; Ben Amar, Chokri

2017-03-01

Triangular surface are now widely used for modeling three-dimensional object, since these models are very high resolution and the geometry of the mesh is often very dense, it is then necessary to remesh this object to reduce their complexity, the mesh quality (connectivity regularity) must be ameliorated. In this paper, we review the main methods of semi-regular remeshing of the state of the art, given the semi-regular remeshing is mainly relevant for wavelet-based compression, then we present our method for re-meshing based trust region spherical geometry image to have good scheme of 3d mesh compression used to deform 3D meh based on Multi library Wavelet Neural Network structure (MLWNN). Experimental results show that the progressive re-meshing algorithm capable of obtaining more compact representations and semi-regular objects and yield an efficient compression capabilities with minimal set of features used to have good 3D deformation scheme.

geomIO: A tool for geodynamicists to turn 2D cross-sections into 3D geometries

NASA Astrophysics Data System (ADS)

Baumann, Tobias; Bauville, Arthur

2016-04-01

In numerical deformation models, material properties are usually defined on elements (e.g., in body-fitted finite elements), or on a set of Lagrangian markers (Eulerian, ALE or mesh-free methods). In any case, geometrical constraints are needed to assign different material properties to the model domain. Whereas simple geometries such as spheres, layers or cuboids can easily be programmed, it quickly gets complex and time-consuming to create more complicated geometries for numerical model setups, especially in three dimensions. geomIO (geometry I/O, http://geomio.bitbucket.org/) is a MATLAB-based library that has two main functionalities. First, it can be used to create 3D volumes based on series of 2D vector drawings similar to a CAD program; and second, it uses these 3D volumes to assign material properties to the numerical model domain. The drawings can conveniently be created using the open-source vector graphics software Inkscape. Adobe Illustrator is also partially supported. The drawings represent a series of cross-sections in the 3D model domain, for example, cross-sectional interpretations of seismic tomography. geomIO is then used to read the drawings and to create 3D volumes by interpolating between the cross-sections. In the second part, the volumes are used to assign material phases to markers inside the volumes. Multiple volumes can be created at the same time and, depending on the order of assignment, unions or intersections can be built to assign additional material phases. geomIO also offers the possibility to create 3D temperature structures for geodynamic models based on depth dependent parameterisations, for example the half space cooling model. In particular, this can be applied to geometries of subducting slabs of arbitrary shape. Yet, geomIO is held very general, and can be used for a variety of applications. We present examples of setup generation from pictures of micro-scale tectonics and lithospheric scale setups of 3D present-day model geometries.

Four coordination polymers based on 5-tert-butyl isophthalic acid and rigid bis(imidazol-1yl)benzene linkers: Synthesis, luminescence detection of acetone and optical properties

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

Arıcı, Mürsel, E-mail: marici@ogu.edu.tr; Zafer Yeşilel, Okan; Büyükgüngör, Orhan

Four coordination polymers including, [Co(µ-Htbip){sub 2}(µ-dib)]{sub n} (1), [Co(µ-tbip)(µ-dmib){sub 0.5}]{sub n} (2), [Zn{sub 2}(µ-tbip)(µ{sub 3}-tbip)(µ-dmib){sub 1.5}]{sub n} (3) and [Cd(µ{sub 3}-tbip)(µ-dib){sub 0.5} (H{sub 2}O)]{sub n} (4) (tbip: 5-tert-butylisophthalate, dib: 1,4-bis(imidazol-1yl)benzene, dmib: 1,4-bis(imidazol-1yl)-2,5-dimethylbenzene), were hydrothermally synthesized and characterized by elemental analysis, IR spectra, single crystal and powder X-ray diffraction and thermal analysis (TG/DTA). The structural diversity is observed depending on ligands and coordination number of metal centers in the synthesized complexes. The tbip ligand displayed five different coordination modes in its complexes. In 1 and 2, complex 1 is 3D framework with the dia topology while complex 2 has 2D structuremore » with the sql topology depending on coordination geometries of Co ions. Complex 3 is 3D framework with the fsh 4,6-conn topology and complex 4 has 2D 4-connected sql topology. Photoluminescent properties of complex 3 dispersed in various organic solvents were investigated and the results showed that 3 dispersed in methanol could be used as a fluorescent sensor for the detection of acetone. Moreover, thermal and optical properties of the complexes were also studied. - Graphical abstract: Four coordination polymers were hydrothermally synthesized and characterized by various techniques. The complexes showed the structural diversity depending on ligands and coordination number of metal centers. The tbip ligand displayed four different coordination modes in its complexes. In 1 and 2, complexes 1 and 2 are 3D and 2D structures with the dia and sql topologies depending on coordination geometries of Co ions, respectively. Complexes 3 and 4 are 3D and 2D structures with the fsh 4,6-conn and sql topology, respectively. Photoluminescent properties of complex 3 dispersed in various organic solvents were investigated and the results showed that 3 dispersed in methanol could be used as a fluorescent sensor for the detection of acetone. Moreover, thermal and optical properties of the complexes were also studied. - Highlights: • Four new 2D and 3D coordination polymers with 5-tert-butyl isophthalic acid and rigid bis(imidazol-1yl)benzene linkers. • The structural diversity depending on ligands and coordination number of metal centers. • Fluorescent sensor for the detection of acetone.« less

The molecular structure and vibrational spectra of corrolazine metal complexes (CzM) by density functional theory

NASA Astrophysics Data System (ADS)

Wang, Hongming; Yang, Chuanlu; Zhang, Zhihong; Wang, Meishan; Han, Keli

2006-06-01

The ground-state geometries, electronic structures and vibrational frequencies of metal corrolazine complexes, CzM (M = Mn, Co, Ni and Fe) have been studied using B3LYP/6-311g(d) method. The molecular geometries are sensitive to the species of the metal, and the bond length of the M sbnd N is increase with the metal atom radii. The ground-state electronic structures indicate that there are strong interactions between d of the metal fragments and the corrolazine fragments. The calculations also indicate that the CzNi is the stabilest among the four metal corrolazine complexes. Vibrational frequencies of these metal corrolazine complexes were also calculated and were assigned to the local coordinates of the corrolazine ring, which reveals the some common feature of the molecular vibrations of the metal corrolazine complexes as four-coordination metallocorrolazines.

Covalent Electron Transfer Theory of Superconductivity

DTIC Science & Technology

1992-06-19

carriers. This situation is analogous to a vacuum diode without space charge, where each electron emitted from the cathode arrives at the anode before...Generic MO energy level diagram for a do cation in an oxygen octahedral complex. 89 53 Band model approximation of the MO states of a Cu perovskite ...C2) CuO4 complex. 94 57 p-type 3d 2,2-2p a Cu2+-O-Cu3+ covalent transfer in I 80-deg perovskite bond 95 geometry for d9 - d8(low-spin). xi LIST OF

Fabrication of a customized bone scaffold using a homemade medical 3D printer for comminuted fractures

NASA Astrophysics Data System (ADS)

Yoon, Do-Kun; Jung, Joo-Young; Shin, Han-Back; Kim, Moo-Sub; Choe, Bo-Young; Kim, Sunmi; Suh, Tae Suk; Lee, Keum Sil; Xing, Lei

2016-09-01

The purpose of this study was to show a 3D printed reconstruction model of a bone destroyed by a comminuted fracture. After a thoracic limb of a cow with a comminuted fracture was scanned by using computed tomography, a scaffold was designed by using a 3D modeling tool for its reconstruction and fabricated by using a homemade medical 3D printer. The homemade medical 3D printer was designed for medical use. In order to reconstruct the geometry of the destroyed bone, we use the geometry of a similar section (reference geometry) of normal bone in the 3D modeling process. The missing part between the destroyed ridge and the reference geometry was filled with an effective space by using a manual interpolation. Inexpensive materials and free software were used to construct the medical 3D printer system. The fabrication of the scaffold progressed according to the design of reconstructed bone by using this medical 3D printer. The material of the scaffold was biodegradable material, and could be transplanted into the human body. The fabricated scaffold was correctly inserted into the fractured bone in place of the destroyed portion, with good agreement. According to physical stress test results, the performance of printing resolution was 0.1 mm. The average geometrical error of the scaffold was below 0.3 mm. The reconstructed bone by using the fabricated scaffold was able to support the weight of the human body. No process used to obtain the result was complex or required many resources. The methods and results in this study show several possible clinical applications in fields such as orthopedics or oncology without a need to purchase high-price instruments for 3D printing.

A mechanically driven form of Kirigami as a route to 3D mesostructures in micro/nanomembranes.

PubMed

Zhang, Yihui; Yan, Zheng; Nan, Kewang; Xiao, Dongqing; Liu, Yuhao; Luan, Haiwen; Fu, Haoran; Wang, Xizhu; Yang, Qinglin; Wang, Jiechen; Ren, Wen; Si, Hongzhi; Liu, Fei; Yang, Lihen; Li, Hejun; Wang, Juntong; Guo, Xuelin; Luo, Hongying; Wang, Liang; Huang, Yonggang; Rogers, John A

2015-09-22

Assembly of 3D micro/nanostructures in advanced functional materials has important implications across broad areas of technology. Existing approaches are compatible, however, only with narrow classes of materials and/or 3D geometries. This paper introduces ideas for a form of Kirigami that allows precise, mechanically driven assembly of 3D mesostructures of diverse materials from 2D micro/nanomembranes with strategically designed geometries and patterns of cuts. Theoretical and experimental studies demonstrate applicability of the methods across length scales from macro to nano, in materials ranging from monocrystalline silicon to plastic, with levels of topographical complexity that significantly exceed those that can be achieved using other approaches. A broad set of examples includes 3D silicon mesostructures and hybrid nanomembrane-nanoribbon systems, including heterogeneous combinations with polymers and metals, with critical dimensions that range from 100 nm to 30 mm. A 3D mechanically tunable optical transmission window provides an application example of this Kirigami process, enabled by theoretically guided design.

A mechanically driven form of Kirigami as a route to 3D mesostructures in micro/nanomembranes

PubMed Central

Zhang, Yihui; Yan, Zheng; Nan, Kewang; Xiao, Dongqing; Liu, Yuhao; Luan, Haiwen; Fu, Haoran; Wang, Xizhu; Yang, Qinglin; Wang, Jiechen; Ren, Wen; Si, Hongzhi; Liu, Fei; Yang, Lihen; Li, Hejun; Wang, Juntong; Guo, Xuelin; Luo, Hongying; Wang, Liang; Huang, Yonggang; Rogers, John A.

2015-01-01

Assembly of 3D micro/nanostructures in advanced functional materials has important implications across broad areas of technology. Existing approaches are compatible, however, only with narrow classes of materials and/or 3D geometries. This paper introduces ideas for a form of Kirigami that allows precise, mechanically driven assembly of 3D mesostructures of diverse materials from 2D micro/nanomembranes with strategically designed geometries and patterns of cuts. Theoretical and experimental studies demonstrate applicability of the methods across length scales from macro to nano, in materials ranging from monocrystalline silicon to plastic, with levels of topographical complexity that significantly exceed those that can be achieved using other approaches. A broad set of examples includes 3D silicon mesostructures and hybrid nanomembrane–nanoribbon systems, including heterogeneous combinations with polymers and metals, with critical dimensions that range from 100 nm to 30 mm. A 3D mechanically tunable optical transmission window provides an application example of this Kirigami process, enabled by theoretically guided design. PMID:26372959

Study of distorted octahedral structure in 3d transition metal complexes using XAFS

NASA Astrophysics Data System (ADS)

Gaur, A.; Nitin Nair, N.; Shrivastava, B. D.; Das, B. K.; Chakrabortty, Monideepa; Jha, S. N.; Bhattacharyya, D.

2018-01-01

Distortion in octahedral structure of 3d transition metal complexes (Mn, Fe, Co, Ni, Cu, Zn) has been studied using XAFS showing divergent nature of Cu complex. EXAFS analysis showed elongated metal-oxygen bonds for Cu complex leading to more distorted structure. Derivative XANES spectrum at Cu K-edge exhibits splitting of main edge which is correlated to elongated Cu-O bond length. Using these coordination geometry around metal centers, theoretical XANES spectra have been generated and features observed have been correlated to the corresponding metals p-DOS. It has been shown that distorted octahedral field in Cu complex is responsible for splitting of p-DOS.

3-D FDTD simulation of shear waves for evaluation of complex modulus imaging.

PubMed

Orescanin, Marko; Wang, Yue; Insana, Michael

2011-02-01

The Navier equation describing shear wave propagation in 3-D viscoelastic media is solved numerically with a finite differences time domain (FDTD) method. Solutions are formed in terms of transverse scatterer velocity waves and then verified via comparison to measured wave fields in heterogeneous hydrogel phantoms. The numerical algorithm is used as a tool to study the effects on complex shear modulus estimation from wave propagation in heterogeneous viscoelastic media. We used an algebraic Helmholtz inversion (AHI) technique to solve for the complex shear modulus from simulated and experimental velocity data acquired in 2-D and 3-D. Although 3-D velocity estimates are required in general, there are object geometries for which 2-D inversions provide accurate estimations of the material properties. Through simulations and experiments, we explored artifacts generated in elastic and dynamic-viscous shear modulus images related to the shear wavelength and average viscosity.

3D finite element models of shoulder muscles for computing lines of actions and moment arms.

PubMed

Webb, Joshua D; Blemker, Silvia S; Delp, Scott L

2014-01-01

Accurate representation of musculoskeletal geometry is needed to characterise the function of shoulder muscles. Previous models of shoulder muscles have represented muscle geometry as a collection of line segments, making it difficult to account for the large attachment areas, muscle-muscle interactions and complex muscle fibre trajectories typical of shoulder muscles. To better represent shoulder muscle geometry, we developed 3D finite element models of the deltoid and rotator cuff muscles and used the models to examine muscle function. Muscle fibre paths within the muscles were approximated, and moment arms were calculated for two motions: thoracohumeral abduction and internal/external rotation. We found that muscle fibre moment arms varied substantially across each muscle. For example, supraspinatus is considered a weak external rotator, but the 3D model of supraspinatus showed that the anterior fibres provide substantial internal rotation while the posterior fibres act as external rotators. Including the effects of large attachment regions and 3D mechanical interactions of muscle fibres constrains muscle motion, generates more realistic muscle paths and allows deeper analysis of shoulder muscle function.

Right Ventricular Strain, Torsion, and Dyssynchrony in Healthy Subjects using 3D Spiral Cine DENSE Magnetic Resonance Imaging

PubMed Central

Suever, Jonathan D; Wehner, Gregory J; Jing, Linyuan; Powell, David K; Hamlet, Sean M; Grabau, Jonathan D; Mojsejenko, Dimitri; Andres, Kristin N; Haggerty, Christopher M; Fornwalt, Brandon K

2017-01-01

Mechanics of the left ventricle (LV) are important indicators of cardiac function. The role of right ventricular (RV) mechanics is largely unknown due to the technical limitations of imaging its thin wall and complex geometry and motion. By combining 3D Displacement Encoding with Stimulated Echoes (DENSE) with a post-processing pipeline that includes a local coordinate system, it is possible to quantify RV strain, torsion, and synchrony. In this study, we sought to characterize RV mechanics in 50 healthy individuals and compare these values to their LV counterparts. For each cardiac frame, 3D displacements were fit to continuous and differentiable radial basis functions, allowing for the computation of the 3D Cartesian Lagrangian strain tensor at any myocardial point. The geometry of the RV was extracted via a surface fit to manually delineated endocardial contours. Throughout the RV, a local coordinate system was used to transform from a Cartesian strain tensor to a polar strain tensor. It was then possible to compute peak RV torsion as well as peak longitudinal and circumferential strain. A comparable analysis was performed for the LV. Dyssynchrony was computed from the standard deviation of regional activation times. Global circumferential strain was comparable between the RV and LV (−18.0% for both) while longitudinal strain was greater in the RV (−18.1% vs. −15.7%). RV torsion was comparable to LV torsion (6.2 vs. 7.1 degrees, respectively). Regional activation times indicated that the RV contracted later but more synchronously than the LV. 3D spiral cine DENSE combined with a post–processing pipeline that includes a local coordinate system can resolve both the complex geometry and 3D motion of the RV. PMID:28055859

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

Zhang, Yihui; Yan, Zheng; Nan, Kewang

Assembly of 3D micro/nanostructures in advanced functional materials has important implications across broad areas of technology. Existing approaches are compatible, however, only with narrow classes of materials and/or 3D geometries. This article introduces ideas for a form of Kirigami that allows precise, mechanically driven assembly of 3D mesostructures of diverse materials from 2D micro/nanomembranes with strategically designed geometries and patterns of cuts. Theoretical and experimental studies demonstrate applicability of the methods across length scales from macro to nano, in materials ranging from monocrystalline silicon to plastic, with levels of topographical complexity that significantly exceed those that can be achieved usingmore » other approaches. A broad set of examples includes 3D silicon mesostructures and hybrid nanomembrane-nanoribbon systems, including heterogeneous combinations with polymers and metals, with critical dimensions that range from 100 nm to 30 mm. Lastly, a 3D mechanically tunable optical transmission window provides an application example of this Kirigami process, enabled by theoretically guided design.« less

Amphibolite boudins in marble on Naxos, Greece: 3D analysis of multiphase deformation on a retrograde P-T path

NASA Astrophysics Data System (ADS)

Virgo, Simon; von Hagke, Christoph; Urai, Janos L.

2017-04-01

Boudins are periodic structures that form by layer parallel extension in mechanically layered rocks. The characteristics of boudins such as orientation and geometry provide constraints on the paleo stress field as well as the rheology of the rocks during deformation. However, most characterizations of boudinage are based on 2D observations and do not consider the 3-dimensional complexity and potentially non-coaxial polyphase genesis of boudinage structures. In marble quarries in the high grade complex on Naxos, Greece, we studied spectacular outcrops of amphibolite and pegmatite boudins, in combination with serial slicing of quarried blocks to reconstruct the 3D boudin structures. We identified five boudin generations with two distinct generations of early, high grade pinch-and-swell followed by two generations of brittle shearband and torn boudins formed along the retrograde path under greenschist facies conditions. The five generations of boudinage indicate that E-W compression is the main mode of deformation in the marbles. The axis of extension changes from subvertical during pinch-and swell deformation to subhorizontal N-S extension at later stages of deformation. Later phases of boudinage are influenced by existing boudin geometries, producing complex structures in 3D. In 2D section the complexity is not directly apparent and reveals itself only after statistical analysis of long continuous sections. Apart from implications for the regional geology, our findings highlight the importance of 3D characterization of boudinage structures for boudin classification. The insights we gain from the analysis of multiphase boudinage structures on Naxos are the basis for quantitative boudin analysis to infer rheology, effective stress, vorticity and strain, and establish a boudin classification scheme with appeal to a complete mechanics.

Pd (II) complexes of bidentate chalcone ligands: Synthesis, spectral, thermal, antitumor, antioxidant, antimicrobial, DFT and SAR studies

NASA Astrophysics Data System (ADS)

Gaber, Mohamed; Awad, Mohamed K.; Atlam, Faten M.

2018-05-01

The ligation behavior of two chalcone ligands namely, (E)-3-(4-chlorophenyl)-1-(pyridin-2-yl)prop-2-en-1-one (L1) and (E)-3-(4-methoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one (L2), towards the Pd(II) ion is determined. The structures of the complexes are elucidated by elemental analysis, spectral methods (IR, electronic and NMR spectra) as well as the conductance measurements and thermal analysis. The metal complexes exhibit a square planar geometrical arrangement. The kinetic and thermodynamic parameters for some selected decomposition steps have been calculated. The antimicrobial, antioxidant and anticancer activities of the chalcones and their Pd(II) complexes have been evaluated. Molecular orbital computations are performed using DFT at B3LYP level with 6-31 + G(d) and LANL2DZ basis sets to access reliable results to the experimental values. The calculations are performed to obtain the optimized molecular geometry, charge density distribution, extent of distortion from regular geometry. Thermodynamic parameters for the investigated compounds are also studied. The calculations confirm that the investigated complexes have square planner geometry, which is in a good agreement with the experimental observation.

Automatic system for 3D reconstruction of the chick eye based on digital photographs.

PubMed

Wong, Alexander; Genest, Reno; Chandrashekar, Naveen; Choh, Vivian; Irving, Elizabeth L

2012-01-01

The geometry of anatomical specimens is very complex and accurate 3D reconstruction is important for morphological studies, finite element analysis (FEA) and rapid prototyping. Although magnetic resonance imaging, computed tomography and laser scanners can be used for reconstructing biological structures, the cost of the equipment is fairly high and specialised technicians are required to operate the equipment, making such approaches limiting in terms of accessibility. In this paper, a novel automatic system for 3D surface reconstruction of the chick eye from digital photographs of a serially sectioned specimen is presented as a potential cost-effective and practical alternative. The system is designed to allow for automatic detection of the external surface of the chick eye. Automatic alignment of the photographs is performed using a combination of coloured markers and an algorithm based on complex phase order likelihood that is robust to noise and illumination variations. Automatic segmentation of the external boundaries of the eye from the aligned photographs is performed using a novel level-set segmentation approach based on a complex phase order energy functional. The extracted boundaries are sampled to construct a 3D point cloud, and a combination of Delaunay triangulation and subdivision surfaces is employed to construct the final triangular mesh. Experimental results using digital photographs of the chick eye show that the proposed system is capable of producing accurate 3D reconstructions of the external surface of the eye. The 3D model geometry is similar to a real chick eye and could be used for morphological studies and FEA.

Spectroscopic, thermal analysis and DFT computational studies of salen-type Schiff base complexes.

PubMed

Ebrahimi, Hossein Pasha; Hadi, Jabbar S; Abdulnabi, Zuhair A; Bolandnazar, Zeinab

2014-01-03

A new series of metal(II) complexes of Co(II), Ni(II), Cu(II), Zn(II), and Pb(II) have been synthesized from a salen-type Schiff base ligand derived from o-vanillin and 4-methyl-1,2-phenylenediamine and characterized by elemental analysis, spectral (IR, UV-Vis, (1)H NMR, (13)C NMR and EI-mass), molar conductance measurements and thermal analysis techniques. Coats-Redfern method has been utilized to calculate the kinetic and thermodynamic parameters of the metal complexes. The molecular geometry, Mulliken atomic charges of the studied compounds were investigated theoretically by performing density functional theory (DFT) to access reliable results to the experimental values. The theoretical (13)C chemical shift results of the studied compounds have been calculated at the B3LYP, PBEPBE and PW91PW91 methods and standard 6-311+G(d,p) basis set starting from optimized geometry. The comparison of the results indicates that B3LYP/6-311+G(d,p) yields good agreement with the observed chemical shifts. The measured low molar conductance values in DMF indicate that the metal complexes are non-electrolytes. The spectral and thermal analysis reveals that all complexes have octahedral geometry except Cu(II) complex which can attain the square planner arrangement. The presence of lattice and coordinated water molecules are indicated by thermograms of the complexes. The thermogravimetric (TG/DTG) analyses confirm high stability for all complexes followed by thermal decomposition in different steps. Copyright © 2013 Elsevier B.V. All rights reserved.

Jahn-Teller distortion in the phosphorescent excited state of three-coordinate Au(I) phosphine complexes.

PubMed

Barakat, Khaldoon A; Cundari, Thomas R; Omary, Mohammad A

2003-11-26

DFT calculations were used to optimize the phosphorescent excited state of three-coordinate [Au(PR3)3]+ complexes. The results indicate that the complexes rearrange from their singlet ground-state trigonal planar geometry to a T-shape in the lowest triplet luminescent excited state. The optimized structure of the exciton contradicts the structure predicted based on the AuP bonding properties of the ground-state HOMO and LUMO. The rearrangement to T-shape is a Jahn-Teller distortion because an electron is taken from the degenerate e' (5dxy, 5dx2-y2) orbital upon photoexcitation of the ground-state D3h complex. The calculated UV absorption and visible emission energies are consistent with the experimental data and explain the large Stokes' shifts while such correlations are not possible in optimized models that constrained the exciton to the ground-state trigonal geometry.

Combining 3D human in vitro methods for a 3Rs evaluation of novel titanium surfaces in orthopaedic applications

PubMed Central

Stevenson, G.; Rehman, S.; Draper, E.; Hernández‐Nava, E.; Hunt, J.

2016-01-01

ABSTRACT In this study, we report on a group of complementary human osteoblast in vitro test methods for the preclinical evaluation of 3D porous titanium surfaces. The surfaces were prepared by additive manufacturing (electron beam melting [EBM]) and plasma spraying, allowing the creation of complex lattice surface geometries. Physical properties of the surfaces were characterized by SEM and profilometry and 3D in vitro cell culture using human osteoblasts. Primary human osteoblast cells were found to elicit greater differences between titanium sample surfaces than an MG63 osteoblast‐like cell line, particularly in terms of cell survival. Surface morphology was associated with higher osteoblast metabolic activity and mineralization on rougher titanium plasma spray coated surfaces than smoother surfaces. Differences in osteoblast survival and metabolic activity on titanium lattice structures were also found, despite analogous surface morphology at the cellular level. 3D confocal microscopy identified osteoblast organization within complex titanium surface geometries, adhesion, spreading, and alignment to the biomaterial strut geometries. Mineralized nodule formation throughout the lattice structures was also observed, and indicative of early markers of bone in‐growth on such materials. Testing methods such as those presented are not traditionally considered by medical device manufacturers, but we suggest have value as an increasingly vital tool in efficiently translating pre‐clinical studies, especially in balance with current regulatory practice, commercial demands, the 3Rs, and the relative merits of in vitro and in vivo studies. Biotechnol. Bioeng. 2016;113: 1586–1599. © 2015 The Authors. Biotechnology and Bioengineering Published by Wiley Periodicals, Inc. PMID:26702609

A mechanically driven form of Kirigami as a route to 3D mesostructures in micro/nanomembranes

DOE PAGES

Zhang, Yihui; Yan, Zheng; Nan, Kewang; ...

2015-09-08

Assembly of 3D micro/nanostructures in advanced functional materials has important implications across broad areas of technology. Existing approaches are compatible, however, only with narrow classes of materials and/or 3D geometries. This article introduces ideas for a form of Kirigami that allows precise, mechanically driven assembly of 3D mesostructures of diverse materials from 2D micro/nanomembranes with strategically designed geometries and patterns of cuts. Theoretical and experimental studies demonstrate applicability of the methods across length scales from macro to nano, in materials ranging from monocrystalline silicon to plastic, with levels of topographical complexity that significantly exceed those that can be achieved usingmore » other approaches. A broad set of examples includes 3D silicon mesostructures and hybrid nanomembrane-nanoribbon systems, including heterogeneous combinations with polymers and metals, with critical dimensions that range from 100 nm to 30 mm. Lastly, a 3D mechanically tunable optical transmission window provides an application example of this Kirigami process, enabled by theoretically guided design.« less

Structural, electrochemical characterization and SOD mimic activities of 1D chain or 3D network encouraged by unique μ2-bridging by adipate ion in mixed ligand complexes containing α-diimine as auxiliary ligand

NASA Astrophysics Data System (ADS)

Siddiqi, Zafar A.; Sharma, Prashant K.; Shahid, M.; Kumar, Sarvendra; Anjuli; Siddique, Armeen

The present ternary complexes [Cu(ada)(phen)(H2O)]·2H2O (1), [Co2(ada)2(phen)2(H2O)2] (2) and [{Cu(ada)3(bipy)}n·3nH2O] (3) (H2ada = adipic acid, phen = 1,10-phenanthroline and bipy = 2,2'-bipyridine) obtained under varying experimental conditions were characterized by spectral, electrochemical and thermal studies. The bonding modes and the spatial arrangements of the carboxylate dianion around the metal ions have been investigated employing FTIR, EPR and X-ray crystallographic studies. Present data revealed a six coordinate distorted octahedral geometry for 2 with a = 8.068, b = 9.788, c = 11.788 Å, α = 70.464, β = 75.109, γ = 72.063° and a five coordinate square pyramidal geometry for 3 with a = 9.509, b = 9.912, c = 12.656 Å, α = 70.486, β = 73.604, γ = 75.162°. The superoxide dismutase (SOD) mimic activities of the complexes are in the order 1 > 3 > 2.

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.

Spectroscopic investigation of new water soluble Mn(II)(2) and Mg(II)(2) complexes for the substrate binding models of xylose/glucose isomerases.

PubMed

Patra, Ayan; Bera, Manindranath

2014-01-30

In methanol, the reaction of stoichiometric amounts of Mn(OAc)(2)·4H(2)O and the ligand H(3)hpnbpda [H(3)hpnbpda=N,N'-bis(2-pyridylmethyl)-2-hydroxy-1,3-propanediamine-N,N'-diacetic acid] in the presence of NaOH, afforded a new water soluble dinuclear manganese(II) complex, [Mn2(hpnbpda)(μ-OAc)] (1). Similarly, the reaction of Mg(OAc)(2)·4H(2)O and the ligand H3hpnbpda in the presence of NaOH, in methanol, yielded a new water soluble dinuclear magnesium(II) complex, [Mg2(hpnbpda)(μ-OAc)(H2O)2] (2). DFT calculations have been performed for the structural optimization of complexes 1 and 2. The DFT optimized structure of complex 1 shows that two manganese(II) centers are in a distorted square pyramidal geometry, whereas the DFT optimized structure of complex 2 reveals that two magnesium(II) centers adopt a six-coordinate distorted octahedral geometry. To understand the mode of substrate binding and the mechanistic details of the active site metals in xylose/glucose isomerases (XGI), we have investigated the binding interactions of biologically important monosaccharides d-glucose and d-xylose with complexes 1 and 2, in aqueous alkaline solution by a combined approach of FTIR, UV-vis, fluorescence, and (13)C NMR spectroscopic techniques. Fluorescence spectra show the binding-induced gradual decrease in emission of complexes 1 and 2 accompanied by a significant blue shift upon increasing the concentration of sugar substrates. The binding modes of d-glucose and d-xylose with complex 2 are indicated by their characteristic coordination induced shift (CIS) values in (13)C NMR spectra for C1 and C2 carbon atoms. Copyright © 2013 Elsevier Ltd. All rights reserved.

Parallel CARLOS-3D code development

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

Putnam, J.M.; Kotulski, J.D.

1996-02-01

CARLOS-3D is a three-dimensional scattering code which was developed under the sponsorship of the Electromagnetic Code Consortium, and is currently used by over 80 aerospace companies and government agencies. The code has been extensively validated and runs on both serial workstations and parallel super computers such as the Intel Paragon. CARLOS-3D is a three-dimensional surface integral equation scattering code based on a Galerkin method of moments formulation employing Rao- Wilton-Glisson roof-top basis for triangular faceted surfaces. Fully arbitrary 3D geometries composed of multiple conducting and homogeneous bulk dielectric materials can be modeled. This presentation describes some of the extensions tomore » the CARLOS-3D code, and how the operator structure of the code facilitated these improvements. Body of revolution (BOR) and two-dimensional geometries were incorporated by simply including new input routines, and the appropriate Galerkin matrix operator routines. Some additional modifications were required in the combined field integral equation matrix generation routine due to the symmetric nature of the BOR and 2D operators. Quadrilateral patched surfaces with linear roof-top basis functions were also implemented in the same manner. Quadrilateral facets and triangular facets can be used in combination to more efficiently model geometries with both large smooth surfaces and surfaces with fine detail such as gaps and cracks. Since the parallel implementation in CARLOS-3D is at high level, these changes were independent of the computer platform being used. This approach minimizes code maintenance, while providing capabilities with little additional effort. Results are presented showing the performance and accuracy of the code for some large scattering problems. Comparisons between triangular faceted and quadrilateral faceted geometry representations will be shown for some complex scatterers.« less

3D exploitation of large urban photo archives

NASA Astrophysics Data System (ADS)

Cho, Peter; Snavely, Noah; Anderson, Ross

2010-04-01

Recent work in computer vision has demonstrated the potential to automatically recover camera and scene geometry from large collections of uncooperatively-collected photos. At the same time, aerial ladar and Geographic Information System (GIS) data are becoming more readily accessible. In this paper, we present a system for fusing these data sources in order to transfer 3D and GIS information into outdoor urban imagery. Applying this system to 1000+ pictures shot of the lower Manhattan skyline and the Statue of Liberty, we present two proof-of-concept examples of geometry-based photo enhancement which are difficult to perform via conventional image processing: feature annotation and image-based querying. In these examples, high-level knowledge projects from 3D world-space into georegistered 2D image planes and/or propagates between different photos. Such automatic capabilities lay the groundwork for future real-time labeling of imagery shot in complex city environments by mobile smart phones.

Tuning and Freezing Disorder in Photonic Crystals using Percolation Lithography.

PubMed

Burgess, Ian B; Abedzadeh, Navid; Kay, Theresa M; Shneidman, Anna V; Cranshaw, Derek J; Lončar, Marko; Aizenberg, Joanna

2016-01-21

Although common in biological systems, synthetic self-assembly routes to complex 3D photonic structures with tailored degrees of disorder remain elusive. Here we show how liquids can be used to finely control disorder in porous 3D photonic crystals, leading to complex and hierarchical geometries. In these optofluidic crystals, dynamically tunable disorder is superimposed onto the periodic optical structure through partial wetting or evaporation. In both cases, macroscopic symmetry breaking is driven by subtle sub-wavelength variations in the pore geometry. These variations direct site-selective infiltration of liquids through capillary interactions. Incorporating cross-linkable resins into our liquids, we developed methods to freeze in place the filling patterns at arbitrary degrees of partial wetting and intermediate stages of drying. These percolation lithography techniques produced permanent photonic structures with adjustable disorder. By coupling strong changes in optical properties to subtle differences in fluid behavior, optofluidic crystals may also prove useful in rapid analysis of liquids.

3D modelling of the Tejeda Caldera cone-sheet swarm, Gran Canaria, Canary Islands, Spain

NASA Astrophysics Data System (ADS)

Samrock, Lisa K.; Jensen, Max J.; Burchardt, Steffi; Troll, Valentin R.; Mattsson, Tobias; Geiger, Harri

2015-04-01

Cone-sheet swarms provide vital information on the interior of volcanic systems and their plumbing systems (e.g. Burchardt et al. 2013). This information is important for the interpretation of processes and dynamics of modern and ancient volcanic systems, and is therefore vital for assessing volcanic hazards and to reduce risks to modern society. To more realistically model cone-sheet emplacement an approximation of their 3D shape needs to be known. Most cone-sheet swarms are not sufficiently exposed laterally and/or vertically, however, which makes it difficult to determine the geometry of a cone-sheet swarm at depth, especially since different shapes (e.g. convex, straight or concave continuations) would produce a similar trace at the surface (cf. Burchardt et al. 2011, and references therein). The Miocene Tejeda Caldera on Gran Canaria, Canary Islands, Spain, hosts a cone-sheet swarm that was emplaced into volcaniclastic caldera infill at about 12.3-7.3 Ma (Schirnick et al. 1999). The dyke swarm displays over 1000 m of vertical exposure and more than 15 km of horizontal exposure, making it a superb locality to study the evolution of cone-sheet swarms in detail and to determine its actual geometry in 3D space. We have used structural data of Schirnick (1996) to model the geometry of the Tejeda cone-sheet in 3D, using the software Move® by Midland Valley Ltd. Based on previous 2D projections, Schirnick et al. (1999) suggested that the cone-sheet swarm is formed by a stack of parallel intrusive sheets which have a truncated dome geometry and form a concentric structure around a central axis, assuming straight sheet-intrusions. Our 3D model gives insight into the symmetries of the sheets and the overall geometry of the cone-sheet swarm below the surface. This visualization now allows to grasp the complexity of the Tejeda cone-sheet swarm at depth, particularly in relation to different possible cone-sheet geometries suggested in the literature (cf. Burchardt et al. 2011, and references therein), and we discuss the implications of this architecture for the feeding system of the Tejeda volcano and the associated temporal variations of cone-sheet emplacement. References: Burchardt, S., Tanner, D.C., Troll, V.R., Krumbholz, M., Gustafsson, L.E. (2011) Three-dimensional geometry of concentric intrusive sheet swarms in the Geitafell and the Dyrfjöll volcanoes, eastern Iceland. Geochemistry, Geophysics, Geosystems 12(7): Q0AB09. Burchardt, S., Troll, V.R., Mathieu, L., Emeleus, H.C., Donaldson, C.H. (2013) Ardnamruchan 3D cone-sheet architecture explained by a single elongate magma chamber. Scientific Reports 3:2891. Schirnick, C. (1996) Formation of an intracaldera cone sheet dike swarm (Tejeda Caldera, Gran Canaria) (Dissertation). Christian-Albrechts-Universität, Kiel, Germany. Schirnick, C., van den Bogaard, P., Schmincke, H.-U. (1999) Cone-sheet formation and intrusive growth of an oceanic island - The Miocene Tejeda complex on Gran Canaria (Canary Islands). Geology, 27: 207-210.

Effects of 3 dimensional crystal geometry and orientation on 1D and 2D time-scale determinations of magmatic processes using olivine and orthopyroxene

NASA Astrophysics Data System (ADS)

Shea, Thomas; Krimer, Daniel; Costa, Fidel; Hammer, Julia

2014-05-01

One of the achievements in recent years in volcanology is the determination of time-scales of magmatic processes via diffusion in minerals and its addition to the petrologists' and volcanologists' toolbox. The method typically requires one-dimensional modeling of randomly cut crystals from two-dimensional thin sections. Here we address the question whether using 1D (traverse) or 2D (surface) datasets exploited from randomly cut 3D crystals introduces a bias or dispersion in the time-scales estimated, and how this error can be improved or eliminated. Computational simulations were performed using a concentration-dependent, finite-difference solution to the diffusion equation in 3D. The starting numerical models involved simple geometries (spheres, parallelepipeds), Mg/Fe zoning patterns (either normal or reverse), and isotropic diffusion coefficients. Subsequent models progressively incorporated more complexity, 3D olivines possessing representative polyhedral morphologies, diffusion anisotropy along the different crystallographic axes, and more intricate core-rim zoning patterns. Sections and profiles used to compare 1, 2 and 3D diffusion models were selected to be (1) parallel to the crystal axes, (2) randomly oriented but passing through the olivine center, or (3) randomly oriented and sectioned. Results show that time-scales estimated on randomly cut traverses (1D) or surfaces (2D) can be widely distributed around the actual durations of 3D diffusion (~0.2 to 10 times the true diffusion time). The magnitude over- or underestimations of duration are a complex combination of the geometry of the crystal, the zoning pattern, the orientation of the cuts with respect to the crystallographic axes, and the degree of diffusion anisotropy. Errors on estimated time-scales retrieved from such models may thus be significant. Drastic reductions in the uncertainty of calculated diffusion times can be obtained by following some simple guidelines during the course of data collection (i.e. selection of crystals and concentration profiles, acquisition of crystallographic orientation data), thus allowing derivation of robust time-scales.

Methods for prismatic/tetrahedral grid generation and adaptation

NASA Technical Reports Server (NTRS)

Kallinderis, Y.

1995-01-01

The present work involves generation of hybrid prismatic/tetrahedral grids for complex 3-D geometries including multi-body domains. The prisms cover the region close to each body's surface, while tetrahedra are created elsewhere. Two developments are presented for hybrid grid generation around complex 3-D geometries. The first is a new octree/advancing front type of method for generation of the tetrahedra of the hybrid mesh. The main feature of the present advancing front tetrahedra generator that is different from previous such methods is that it does not require the creation of a background mesh by the user for the determination of the grid-spacing and stretching parameters. These are determined via an automatically generated octree. The second development is a method for treating the narrow gaps in between different bodies in a multiply-connected domain. This method is applied to a two-element wing case. A High Speed Civil Transport (HSCT) type of aircraft geometry is considered. The generated hybrid grid required only 170 K tetrahedra instead of an estimated two million had a tetrahedral mesh been used in the prisms region as well. A solution adaptive scheme for viscous computations on hybrid grids is also presented. A hybrid grid adaptation scheme that employs both h-refinement and redistribution strategies is developed to provide optimum meshes for viscous flow computations. Grid refinement is a dual adaptation scheme that couples 3-D, isotropic division of tetrahedra and 2-D, directional division of prisms.

A Secret 3D Model Sharing Scheme with Reversible Data Hiding Based on Space Subdivision

NASA Astrophysics Data System (ADS)

Tsai, Yuan-Yu

2016-03-01

Secret sharing is a highly relevant research field, and its application to 2D images has been thoroughly studied. However, secret sharing schemes have not kept pace with the advances of 3D models. With the rapid development of 3D multimedia techniques, extending the application of secret sharing schemes to 3D models has become necessary. In this study, an innovative secret 3D model sharing scheme for point geometries based on space subdivision is proposed. Each point in the secret point geometry is first encoded into a series of integer values that fall within [0, p - 1], where p is a predefined prime number. The share values are derived by substituting the specified integer values for all coefficients of the sharing polynomial. The surface reconstruction and the sampling concepts are then integrated to derive a cover model with sufficient model complexity for each participant. Finally, each participant has a separate 3D stego model with embedded share values. Experimental results show that the proposed technique supports reversible data hiding and the share values have higher levels of privacy and improved robustness. This technique is simple and has proven to be a feasible secret 3D model sharing scheme.

Mispairs with Watson-Crick base-pair geometry observed in ternary complexes of an RB69 DNA polymerase variant.

PubMed

Xia, Shuangluo; Konigsberg, William H

2014-04-01

Recent structures of DNA polymerase complexes with dGMPCPP/dT and dCTP/dA mispairs at the insertion site have shown that they adopt Watson-Crick geometry in the presence of Mn(2+) indicating that the tautomeric or ionization state of the base has changed. To see whether the tautomeric or ionization state of base-pair could be affected by its microenvironment, we determined 10 structures of an RB69 DNA polymerase quadruple mutant with dG/dT or dT/dG mispairs at position n-1 to n-5 of the Primer/Template duplex. Different shapes of the mispairs, including Watson-Crick geometry, have been observed, strongly suggesting that the local environment of base-pairs plays an important role in their tautomeric or ionization states. © 2014 The Protein Society.

Discovering Structural Regularity in 3D Geometry

PubMed Central

Pauly, Mark; Mitra, Niloy J.; Wallner, Johannes; Pottmann, Helmut; Guibas, Leonidas J.

2010-01-01

We introduce a computational framework for discovering regular or repeated geometric structures in 3D shapes. We describe and classify possible regular structures and present an effective algorithm for detecting such repeated geometric patterns in point- or mesh-based models. Our method assumes no prior knowledge of the geometry or spatial location of the individual elements that define the pattern. Structure discovery is made possible by a careful analysis of pairwise similarity transformations that reveals prominent lattice structures in a suitable model of transformation space. We introduce an optimization method for detecting such uniform grids specifically designed to deal with outliers and missing elements. This yields a robust algorithm that successfully discovers complex regular structures amidst clutter, noise, and missing geometry. The accuracy of the extracted generating transformations is further improved using a novel simultaneous registration method in the spatial domain. We demonstrate the effectiveness of our algorithm on a variety of examples and show applications to compression, model repair, and geometry synthesis. PMID:21170292

Fabrication of fillable microparticles and other complex 3D microstructures

NASA Astrophysics Data System (ADS)

McHugh, Kevin J.; Nguyen, Thanh D.; Linehan, Allison R.; Yang, David; Behrens, Adam M.; Rose, Sviatlana; Tochka, Zachary L.; Tzeng, Stephany Y.; Norman, James J.; Anselmo, Aaron C.; Xu, Xian; Tomasic, Stephanie; Taylor, Matthew A.; Lu, Jennifer; Guarecuco, Rohiverth; Langer, Robert; Jaklenec, Ana

2017-09-01

Three-dimensional (3D) microstructures created by microfabrication and additive manufacturing have demonstrated value across a number of fields, ranging from biomedicine to microelectronics. However, the techniques used to create these devices each have their own characteristic set of advantages and limitations with regards to resolution, material compatibility, and geometrical constraints that determine the types of microstructures that can be formed. We describe a microfabrication method, termed StampEd Assembly of polymer Layers (SEAL), and create injectable pulsatile drug-delivery microparticles, pH sensors, and 3D microfluidic devices that we could not produce using traditional 3D printing. SEAL allows us to generate microstructures with complex geometry at high resolution, produce fully enclosed internal cavities containing a solid or liquid, and use potentially any thermoplastic material without processing additives.

Three dimensional (3D) microstructure-based finite element modeling of Al-SiC nanolaminates using focused ion beam (FIB) tomography

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

Mayer, Carl R.

Al-SiC nanolaminate composites show promise as high performance coating materials due to their combination of strength and toughness. Although a significant amount of modeling effort has been focused on materials with an idealized flat nanostructure, experimentally these materials exhibit complex undulating layer geometries. This work utilizes FIB tomography to characterize this nanostructure in 3D and finite element modeling to determine the effect that this complex structure has on the mechanical behavior of these materials. A sufficiently large volume was characterized such that a 1 × 2 μm micropillar could be generated from the dataset and compared directly to experimental results.more » The mechanical response from this nanostructure was then compared to pillar models using simplified structures with perfectly flat layers, layers with sinusoidal waviness, and layers with arc segment waviness. The arc segment based layer geometry showed the best agreement with the experimentally determined structure, indicating it would be the most appropriate geometry for future modeling efforts. - Highlights: •FIB tomography was used to determine the structure of an Al-SiC nanolaminate in 3D. •FEM was used to compare the deformation of the nanostructure to experimental results. •Idealized structures from literature were compared to the FIB determined structure. •Arc segment based structures approximated the FIB determined structure most closely.« less

Fluorometric and theoretical studies on inclusion complexes of β-cyclodextrin and D-, L-phenylalanine

NASA Astrophysics Data System (ADS)

Aree, Thammarat; Arunchai, Rungthiwa; Koonrugsa, Narongsak; Intasiri, Amarawan

2012-10-01

Inclusion complexes of β-cyclodextrin (β-CD) with L- and D-phenylalanine (Phe) have been characterized in solution by fluorometry and in gas phase by semiempirical PM3 calculations. The unimolar stoichiometric ratio of both β-CD-L-Phe and β-CD-D-Phe complexes and the stability constants (K) were deduced from fluorometric titrations. The β-CD-L-Phe complex is more stable than the β-CD-D-Phe complex as indicated by the larger K values, 21.1 vs. 6.86 M-1. This is consistent with the stabilization energies (ΔEstb) and inclusion geometries obtained from PM3 calculations. The β-CD-L-Phe complex with L-Phe residing in the central β-CD cavity and pointing its COOH group downwards to the O6 end has ΔEstb = -62.7 kJ mol-1, whereas the β-CD-D-Phe complex with D-Phe placing at 3 Å beneath the β-CD O4-plane and pointing its COOH group upwards to the O2/O3 end has ΔEstb = -53.3 kJ mol-1. The unison of host-guest intermolecular hydrogen bonds, hydrophobic interactions and molecular deformations plays an essential role in forming and stabilizing the inclusion complexes. Our results show that the β-CD-L-Phe and β-CD-D-Phe inclusion complexes are relatively stable and differentiable, suggesting the applications of CDs in foods and drugs.

Assembly of micro/nanomaterials into complex, three-dimensional architectures by compressive buckling

NASA Astrophysics Data System (ADS)

Xu, Sheng; Yan, Zheng; Jang, Kyung-In; Huang, Wen; Fu, Haoran; Kim, Jeonghyun; Wei, Zijun; Flavin, Matthew; McCracken, Joselle; Wang, Renhan; Badea, Adina; Liu, Yuhao; Xiao, Dongqing; Zhou, Guoyan; Lee, Jungwoo; Chung, Ha Uk; Cheng, Huanyu; Ren, Wen; Banks, Anthony; Li, Xiuling; Paik, Ungyu; Nuzzo, Ralph G.; Huang, Yonggang; Zhang, Yihui; Rogers, John A.

2015-01-01

Complex three-dimensional (3D) structures in biology (e.g., cytoskeletal webs, neural circuits, and vasculature networks) form naturally to provide essential functions in even the most basic forms of life. Compelling opportunities exist for analogous 3D architectures in human-made devices, but design options are constrained by existing capabilities in materials growth and assembly. We report routes to previously inaccessible classes of 3D constructs in advanced materials, including device-grade silicon. The schemes involve geometric transformation of 2D micro/nanostructures into extended 3D layouts by compressive buckling. Demonstrations include experimental and theoretical studies of more than 40 representative geometries, from single and multiple helices, toroids, and conical spirals to structures that resemble spherical baskets, cuboid cages, starbursts, flowers, scaffolds, fences, and frameworks, each with single- and/or multiple-level configurations.

Accuracy assessment of 3D bone reconstructions using CT: an intro comparison.

PubMed

Lalone, Emily A; Willing, Ryan T; Shannon, Hannah L; King, Graham J W; Johnson, James A

2015-08-01

Computed tomography provides high contrast imaging of the joint anatomy and is used routinely to reconstruct 3D models of the osseous and cartilage geometry (CT arthrography) for use in the design of orthopedic implants, for computer assisted surgeries and computational dynamic and structural analysis. The objective of this study was to assess the accuracy of bone and cartilage surface model reconstructions by comparing reconstructed geometries with bone digitizations obtained using an optical tracking system. Bone surface digitizations obtained in this study determined the ground truth measure for the underlying geometry. We evaluated the use of a commercially available reconstruction technique using clinical CT scanning protocols using the elbow joint as an example of a surface with complex geometry. To assess the accuracies of the reconstructed models (8 fresh frozen cadaveric specimens) against the ground truth bony digitization-as defined by this study-proximity mapping was used to calculate residual error. The overall mean error was less than 0.4 mm in the cortical region and 0.3 mm in the subchondral region of the bone. Similarly creating 3D cartilage surface models from CT scans using air contrast had a mean error of less than 0.3 mm. Results from this study indicate that clinical CT scanning protocols and commonly used and commercially available reconstruction algorithms can create models which accurately represent the true geometry. Copyright © 2015 IPEM. Published by Elsevier Ltd. All rights reserved.

Network geometry with flavor: From complexity to quantum geometry

NASA Astrophysics Data System (ADS)

Bianconi, Ginestra; Rahmede, Christoph

2016-03-01

Network geometry is attracting increasing attention because it has a wide range of applications, ranging from data mining to routing protocols in the Internet. At the same time advances in the understanding of the geometrical properties of networks are essential for further progress in quantum gravity. In network geometry, simplicial complexes describing the interaction between two or more nodes play a special role. In fact these structures can be used to discretize a geometrical d -dimensional space, and for this reason they have already been widely used in quantum gravity. Here we introduce the network geometry with flavor s =-1 ,0 ,1 (NGF) describing simplicial complexes defined in arbitrary dimension d and evolving by a nonequilibrium dynamics. The NGF can generate discrete geometries of different natures, ranging from chains and higher-dimensional manifolds to scale-free networks with small-world properties, scale-free degree distribution, and nontrivial community structure. The NGF admits as limiting cases both the Bianconi-Barabási models for complex networks, the stochastic Apollonian network, and the recently introduced model for complex quantum network manifolds. The thermodynamic properties of NGF reveal that NGF obeys a generalized area law opening a new scenario for formulating its coarse-grained limit. The structure of NGF is strongly dependent on the dimensionality d . In d =1 NGFs grow complex networks for which the preferential attachment mechanism is necessary in order to obtain a scale-free degree distribution. Instead, for NGF with dimension d >1 it is not necessary to have an explicit preferential attachment rule to generate scale-free topologies. We also show that NGF admits a quantum mechanical description in terms of associated quantum network states. Quantum network states evolve by a Markovian dynamics and a quantum network state at time t encodes all possible NGF evolutions up to time t . Interestingly the NGF remains fully classical but its statistical properties reveal the relation to its quantum mechanical description. In fact the δ -dimensional faces of the NGF have generalized degrees that follow either the Fermi-Dirac, Boltzmann, or Bose-Einstein statistics depending on the flavor s and the dimensions d and δ .

Network geometry with flavor: From complexity to quantum geometry.

PubMed

Bianconi, Ginestra; Rahmede, Christoph

2016-03-01

Network geometry is attracting increasing attention because it has a wide range of applications, ranging from data mining to routing protocols in the Internet. At the same time advances in the understanding of the geometrical properties of networks are essential for further progress in quantum gravity. In network geometry, simplicial complexes describing the interaction between two or more nodes play a special role. In fact these structures can be used to discretize a geometrical d-dimensional space, and for this reason they have already been widely used in quantum gravity. Here we introduce the network geometry with flavor s=-1,0,1 (NGF) describing simplicial complexes defined in arbitrary dimension d and evolving by a nonequilibrium dynamics. The NGF can generate discrete geometries of different natures, ranging from chains and higher-dimensional manifolds to scale-free networks with small-world properties, scale-free degree distribution, and nontrivial community structure. The NGF admits as limiting cases both the Bianconi-Barabási models for complex networks, the stochastic Apollonian network, and the recently introduced model for complex quantum network manifolds. The thermodynamic properties of NGF reveal that NGF obeys a generalized area law opening a new scenario for formulating its coarse-grained limit. The structure of NGF is strongly dependent on the dimensionality d. In d=1 NGFs grow complex networks for which the preferential attachment mechanism is necessary in order to obtain a scale-free degree distribution. Instead, for NGF with dimension d>1 it is not necessary to have an explicit preferential attachment rule to generate scale-free topologies. We also show that NGF admits a quantum mechanical description in terms of associated quantum network states. Quantum network states evolve by a Markovian dynamics and a quantum network state at time t encodes all possible NGF evolutions up to time t. Interestingly the NGF remains fully classical but its statistical properties reveal the relation to its quantum mechanical description. In fact the δ-dimensional faces of the NGF have generalized degrees that follow either the Fermi-Dirac, Boltzmann, or Bose-Einstein statistics depending on the flavor s and the dimensions d and δ.

Bioinspired, Mobile Robots With High Stability, Functionality and Low Cost

DTIC Science & Technology

2014-02-19

actuators with complex actuating modes (e.g., extending and multiple bending modes; Figure 5-3). Figure 5-1. (left panel) 3D printed molds...failure (e.g., cellulose , KevlarTM, polystyrene). We designed a two part mold (Figure 6-a) to pattern the exterior and interior pleating and then...variety of objects. The 3D molding technique used to fabricate this actuator, however, limits the pneumatic channel geometry. To achieve pneu-net

Combination of photogrammetric and geoelectric methods to assess 3d structures associated to natural hazards

NASA Astrophysics Data System (ADS)

Fargier, Yannick; Dore, Ludovic; Antoine, Raphael; Palma Lopes, Sérgio; Fauchard, Cyrille

2016-04-01

The extraction of subsurface materials is a key element for the economy of a nation. However, natural degradation of underground quarries is a major issue from an economic and public safety point of view. Consequently, the quarries stakeholders require relevant tools to define hazards associated to these structures. Safety assessment methods of underground quarries are recent and mainly based on rock physical properties. This kind of method leads to a certain homogeneity assumption of pillar internal properties that can cause an underestimation of the risk. Electrical Resistivity Imaging (ERI) is a widely used method that possesses two advantages to overcome this limitation. The first is to provide a qualitative understanding for the detection and monitoring of anomalies in the pillar body (e.g. faults). The second is to provide a quantitative description of the electrical resistivity distribution inside the pillar. This quantitative description can be interpreted with constitutive laws to help decision support (water content decreases the mechanical resistance of a chalk). However, conventional 2D and 3D Imaging techniques are usually applied to flat surface surveys or to surfaces with moderate topography. A 3D inversion of more complex media (case of the pillar) requires a full consideration of the geometry that was never taken into account before. The Photogrammetric technique presents a cost effective solution to obtain an accurate description of the external geometry of a complex media. However, this method has never been fully coupled with a geophysical method to enhance/improve the inversion process. Consequently we developed a complete procedure showing that photogrammetric and ERI tools can be efficiently combined to assess a complex 3D structure. This procedure includes in a first part a photogrammetric survey, a processing stage with an open source software and a post-processing stage finalizing a 3D surface model. The second part necessitates the production of a complete 3D mesh of the previous surface model to operate some forward modelization of the geo-electrical problem. To solve the inverse problem and obtain a 3D resistivity distribution we use a double grid method associated with a regularized Gauss-Newton inversion scheme. We applied this procedure to a synthetic case to demonstrate the impact of the geometry on the inversion result. This study shows that geometrical information in between electrodes are necessary to reconstruct finely the "true model". Finally, we apply the methodology to a real underground quarry pillar, implying one photogrammetric survey and three ERI surveys. The results show that the procedure can greatly improve the reconstruction and avoid some artifacts due to strong geometry variations.

Synthesis, spectral and theoretical studies of Ni(II), Pd(II) and Pt(II) complexes of 5-mercapto-1,2,4-triazole-3-imine-2‧-hydroxynaphyhaline

NASA Astrophysics Data System (ADS)

Gaber, Mohamed; El-Ghamry, Hoda; Atlam, Faten; Fathalla, Shaimaa

2015-02-01

Ni(II), Pd(II) and Pt(II) complexes of 5-mercapto-1,2,4-triazole-3-imine-2‧-hydroxynaphthaline have been isolated and characterized by elemental analysis, IR, 1H NMR, EI-mass, UV-vis, molar conductance, magnetic moment measurements and thermogravimetric analysis. The molar conductance values indicated that the complexes are non-electrolytes. The magnetic moment values of the complexes displayed diamagnetic behavior for Pd(II) and Pt(II) complexes and tetrahedral geometrical structure for Ni(II) complex. From the bioinorganic applications point of view, the interaction of the ligand and its metal complexes with CT-DNA was investigated using absorption and viscosity titration techniques. The Schiff-base ligand and its metal complexes have also been screened for their antimicrobial and antitumor activities. Also, theoretical investigation of molecular and electronic structures of the studied ligand and its metal complexes has been carried out. Molecular orbital calculations were performed using DFT (density functional theory) at B3LYP level with standard 6-31G(d,p) and LANL2DZ basis sets to access reliable results to the experimental values. The calculations were performed to obtain the optimized molecular geometry, charge density distribution, extent of distortion from regular geometry, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), Mulliken atomic charges, reactivity index (ΔE), dipole moment (D), global hardness (η), softness (σ), electrophilicity index (ω), chemical potential and Mulliken electronegativity (χ).

Combining 3D human in vitro methods for a 3Rs evaluation of novel titanium surfaces in orthopaedic applications.

PubMed

Stevenson, G; Rehman, S; Draper, E; Hernández-Nava, E; Hunt, J; Haycock, J W

2016-07-01

In this study, we report on a group of complementary human osteoblast in vitro test methods for the preclinical evaluation of 3D porous titanium surfaces. The surfaces were prepared by additive manufacturing (electron beam melting [EBM]) and plasma spraying, allowing the creation of complex lattice surface geometries. Physical properties of the surfaces were characterized by SEM and profilometry and 3D in vitro cell culture using human osteoblasts. Primary human osteoblast cells were found to elicit greater differences between titanium sample surfaces than an MG63 osteoblast-like cell line, particularly in terms of cell survival. Surface morphology was associated with higher osteoblast metabolic activity and mineralization on rougher titanium plasma spray coated surfaces than smoother surfaces. Differences in osteoblast survival and metabolic activity on titanium lattice structures were also found, despite analogous surface morphology at the cellular level. 3D confocal microscopy identified osteoblast organization within complex titanium surface geometries, adhesion, spreading, and alignment to the biomaterial strut geometries. Mineralized nodule formation throughout the lattice structures was also observed, and indicative of early markers of bone in-growth on such materials. Testing methods such as those presented are not traditionally considered by medical device manufacturers, but we suggest have value as an increasingly vital tool in efficiently translating pre-clinical studies, especially in balance with current regulatory practice, commercial demands, the 3Rs, and the relative merits of in vitro and in vivo studies. Biotechnol. Bioeng. 2016;113: 1586-1599. © 2015 The Authors. Biotechnology and Bioengineering Published by Wiley Periodicals, Inc. © 2015 The Authors. Biotechnology and Bioengineering Published by Wiley Periodicals, Inc.

Blue- and Red-Shifting Hydrogen Bonding: A Gas Phase FTIR and Ab Initio Study of RR'CO···DCCl3 and RR'S···DCCl3 Complexes.

PubMed

Behera, B; Das, Puspendu K

2018-05-10

Blue-shifting H-bonded (C-D···O) complexes between CDCl 3 and CH 3 HCO, (CH 3 ) 2 CO, and C 2 H 5 (CH 3 )CO, and red-shifting H-bonded (C-D···S) complexes between CDCl 3 with (CH 3 ) 2 S and (C 2 H 5 ) 2 S have been identified by Fourier transform infrared spectroscopy in the gas phase at room temperature. With increasing partial pressure of the components, a new band appears in the C-D stretching region of the vibrational spectra. The intensity of this band decreases with an increase in temperature at constant pressure, which provides the basis for identification of the H-bonded bands in the spectrum. The C-D stretching frequency of CDCl 3 is blue-shifted by +7.1, +4, and +3.2 cm -1 upon complexation with CH 3 HCO, (CH 3 ) 2 CO, and C 2 H 5 (CH 3 )CO, respectively, and red-shifted by -14 and -19.2 cm -1 upon complexation with (CH 3 ) 2 S and (C 2 H 5 ) 2 S, respectively. By using quantum chemical calculations at the MP2/6-311++G** level, we predict the geometry, electronic structural parameters, binding energy, and spectral shift of H-bonded complexes between CDCl 3 and two series of compounds named RCOR' (H 2 CO, CH 3 HCO, (CH 3 ) 2 CO, and C 2 H 5 (CH 3 )CO) and RSR' (H 2 S, CH 3 HS, (CH 3 ) 2 S, and (C 2 H 5 ) 2 S) series. The calculated and observed spectral shifts follow the same trends. With an increase in basicity of the H-bond acceptor, the C-D bond length increases, force constant decreases, and the frequency shifts to the red from the blue. The potential energy scans of the above complexes are done, which show that electrostatic attraction between electropositive D and electron-rich O/S causes bond elongation and red shift, and the electronic and nuclear repulsions lead to bond contraction and blue shifts. The dominance of the two opposing forces at the equilibrium geometry of the complex determines the nature of the shift, which changes both in magnitude and in direction with the basicity of the hydrogen-bond acceptor.

Optofluidic fabrication for 3D-shaped particles

NASA Astrophysics Data System (ADS)

Paulsen, Kevin S.; di Carlo, Dino; Chung, Aram J.

2015-04-01

Complex three-dimensional (3D)-shaped particles could play unique roles in biotechnology, structural mechanics and self-assembly. Current methods of fabricating 3D-shaped particles such as 3D printing, injection moulding or photolithography are limited because of low-resolution, low-throughput or complicated/expensive procedures. Here, we present a novel method called optofluidic fabrication for the generation of complex 3D-shaped polymer particles based on two coupled processes: inertial flow shaping and ultraviolet (UV) light polymerization. Pillars within fluidic platforms are used to deterministically deform photosensitive precursor fluid streams. The channels are then illuminated with patterned UV light to polymerize the photosensitive fluid, creating particles with multi-scale 3D geometries. The fundamental advantages of optofluidic fabrication include high-resolution, multi-scalability, dynamic tunability, simple operation and great potential for bulk fabrication with full automation. Through different combinations of pillar configurations, flow rates and UV light patterns, an infinite set of 3D-shaped particles is available, and a variety are demonstrated.

Geostatistical three-dimensional modeling of oolite shoals, St. Louis Limestone, southwest Kansas

USGS Publications Warehouse

Qi, L.; Carr, T.R.; Goldstein, R.H.

2007-01-01

In the Hugoton embayment of southwestern Kansas, reservoirs composed of relatively thin (<4 m; <13.1 ft) oolitic deposits within the St. Louis Limestone have produced more than 300 million bbl of oil. The geometry and distribution of oolitic deposits control the heterogeneity of the reservoirs, resulting in exploration challenges and relatively low recovery. Geostatistical three-dimensional (3-D) models were constructed to quantify the geometry and spatial distribution of oolitic reservoirs, and the continuity of flow units within Big Bow and Sand Arroyo Creek fields. Lithofacies in uncored wells were predicted from digital logs using a neural network. The tilting effect from the Laramide orogeny was removed to construct restored structural surfaces at the time of deposition. Well data and structural maps were integrated to build 3-D models of oolitic reservoirs using stochastic simulations with geometry data. Three-dimensional models provide insights into the distribution, the external and internal geometry of oolitic deposits, and the sedimentologic processes that generated reservoir intervals. The structural highs and general structural trend had a significant impact on the distribution and orientation of the oolitic complexes. The depositional pattern and connectivity analysis suggest an overall aggradation of shallow-marine deposits during pulses of relative sea level rise followed by deepening near the top of the St. Louis Limestone. Cemented oolitic deposits were modeled as barriers and baffles and tend to concentrate at the edge of oolitic complexes. Spatial distribution of porous oolitic deposits controls the internal geometry of rock properties. Integrated geostatistical modeling methods can be applicable to other complex carbonate or siliciclastic reservoirs in shallow-marine settings. Copyright ?? 2007. The American Association of Petroleum Geologists. All rights reserved.

Lamb wave propagation in a restricted geometry composite pi-joint specimen

NASA Astrophysics Data System (ADS)

Blackshire, James L.; Soni, Som

2012-05-01

The propagation of elastic waves in a material can involve a number of complex physical phenomena, resulting in both subtle and dramatic effects on detected signal content. In recent years, the use of advanced methods for characterizing and imaging elastic wave propagation and scattering processes has increased, where for example the use of scanning laser vibrometry and advanced computational models have been used very effectively to identify propagating modes, scattering phenomena, and damage feature interactions. In the present effort, the propagation of Lamb waves within a narrow, constrained geometry composite pi-joint structure are studied using 3D finite element models and scanning laser vibrometry measurements, where the effects of varying sample thickness, complex joint curvatures, and restricted structure geometries are highlighted, and a direct comparison of computational and experimental results are provided for simulated and realistic geometry composite pi-joint samples.

Wear Analysis of Thermal Spray Coatings on 3D Surfaces

NASA Astrophysics Data System (ADS)

Tillmann, W.; Luo, W.; Selvadurai, U.

2014-01-01

Even though the application of thermal spray coatings on complex geometries gained a greater interest in the last decade, the effect of different geometrical features on the wear behavior is still ill-defined. In this study, the wear resistance of FTC-FeCSiMn coated 3D surfaces was investigated. The wear test was carried out by means of two innovative testing procedures. The first test is a Pin-on-Tubes test where the rotating motion is realized by a lathe chuck. The specimens in the second test were fixed on the table and a robot arm operated the pin. This wear test was applied on specimens with concave or convex surfaces. The residual stresses, which were determined by means of an incremental hole-drilling method, show a dependency on the substrate geometry. The obtained stresses were put in relation to the different radii. After the wear test, a 3D-profilometer determined the wear volume and the sections of the coatings were characterized by a scanning electron microscope. The results indicate that the wear resistance is strongly influenced by the geometry of the substrate.

A multiblock/multizone code (PAB 3D-v2) for the three-dimensional Navier-Stokes equations: Preliminary applications

NASA Technical Reports Server (NTRS)

Abdol-Hamid, Khaled S.

1990-01-01

The development and applications of multiblock/multizone and adaptive grid methodologies for solving the three-dimensional simplified Navier-Stokes equations are described. Adaptive grid and multiblock/multizone approaches are introduced and applied to external and internal flow problems. These new implementations increase the capabilities and flexibility of the PAB3D code in solving flow problems associated with complex geometry.

An interactive multi-block grid generation system

NASA Technical Reports Server (NTRS)

Kao, T. J.; Su, T. Y.; Appleby, Ruth

1992-01-01

A grid generation procedure combining interactive and batch grid generation programs was put together to generate multi-block grids for complex aircraft configurations. The interactive section provides the tools for 3D geometry manipulation, surface grid extraction, boundary domain construction for 3D volume grid generation, and block-block relationships and boundary conditions for flow solvers. The procedure improves the flexibility and quality of grid generation to meet the design/analysis requirements.

A scalable and accurate method for classifying protein-ligand binding geometries using a MapReduce approach.

PubMed

Estrada, T; Zhang, B; Cicotti, P; Armen, R S; Taufer, M

2012-07-01

We present a scalable and accurate method for classifying protein-ligand binding geometries in molecular docking. Our method is a three-step process: the first step encodes the geometry of a three-dimensional (3D) ligand conformation into a single 3D point in the space; the second step builds an octree by assigning an octant identifier to every single point in the space under consideration; and the third step performs an octree-based clustering on the reduced conformation space and identifies the most dense octant. We adapt our method for MapReduce and implement it in Hadoop. The load-balancing, fault-tolerance, and scalability in MapReduce allow screening of very large conformation spaces not approachable with traditional clustering methods. We analyze results for docking trials for 23 protein-ligand complexes for HIV protease, 21 protein-ligand complexes for Trypsin, and 12 protein-ligand complexes for P38alpha kinase. We also analyze cross docking trials for 24 ligands, each docking into 24 protein conformations of the HIV protease, and receptor ensemble docking trials for 24 ligands, each docking in a pool of HIV protease receptors. Our method demonstrates significant improvement over energy-only scoring for the accurate identification of native ligand geometries in all these docking assessments. The advantages of our clustering approach make it attractive for complex applications in real-world drug design efforts. We demonstrate that our method is particularly useful for clustering docking results using a minimal ensemble of representative protein conformational states (receptor ensemble docking), which is now a common strategy to address protein flexibility in molecular docking. Copyright © 2012 Elsevier Ltd. All rights reserved.

3D inkjet printing of tablets exploiting bespoke complex geometries for controlled and tuneable drug release.

PubMed

Kyobula, Mary; Adedeji, Aremu; Alexander, Morgan R; Saleh, Ehab; Wildman, Ricky; Ashcroft, Ian; Gellert, Paul R; Roberts, Clive J

2017-09-10

A hot melt 3D inkjet printing method with the potential to manufacture formulations in complex and adaptable geometries for the controlled loading and release of medicines is presented. This first use of a precisely controlled solvent free inkjet printing to produce drug loaded solid dosage forms is demonstrated using a naturally derived FDA approved material (beeswax) as the drug carrier and fenofibrate as the drug. Tablets with bespoke geometries (honeycomb architecture) were fabricated. The honeycomb architecture was modified by control of the honeycomb cell size, and hence surface area to enable control of drug release profiles without the need to alter the formulation. Analysis of the formed tablets showed the drug to be evenly distributed within the beeswax at the bulk scale with evidence of some localization at the micron scale. An analytical model utilizing a Fickian description of diffusion was developed to allow the prediction of drug release. A comparison of experimental and predicted drug release data revealed that in addition to surface area, other factors such as the cell diameter in the case of the honeycomb geometry and material wettability must be considered in practical dosage form design. This information when combined with the range of achievable geometries could allow the bespoke production of optimized personalised medicines for a variety of delivery vehicles in addition to tablets, such as medical devices for example. Copyright © 2017 The Authors. Published by Elsevier B.V. All rights reserved.

Near-unity thermally activated delayed fluorescence efficiency in three- and four-coordinate Au(i) complexes with diphosphine ligands.

PubMed

Osawa, Masahisa; Aino, Masa-Aki; Nagakura, Takaki; Hoshino, Mikio; Tanaka, Yuya; Akita, Munetaka

2018-05-14

The synthesis and photoluminescence properties of three-coordinate Au(i) complexes with rigid diphosphine ligands LMe {1,2-bis[bis(2-methylphenyl)phosphino]benzene}, LEt {1,2-bis[bis(2-ethylphenyl)phosphino]benzene}, and LiPr {1,2-bis[bis(2-isopropylphenyl)phosphino]benzene} are investigated. The LMe and LEt ligands afford two types of complexes: dinuclear complexes [μ-LMe(AuCl)2] (1d) and [μ-LEt(AuCl)2] (2d) with an Au(i)-Au(i) bond and mononuclear three-coordinate Au(i) complexes LMeAuCl (1) and LEtAuCl (2). On the other hand, the bulkiest ligand, LiPr, affords three-coordinate Au(i) complexes, LiPrAuCl (3) and LiPrAuI (4), but no dinuclear complexes. X-ray analysis suggests that both 3 and 4 possess a highly distorted trigonal planar geometry. Moreover, luminescence data reveal that at room temperature, 3 and 4 exhibit yellow-green thermally activated delayed fluorescence in the crystalline state with maximum emission wavelengths at 558 and 549 nm, respectively. The emission yields are close to unity. Quantum chemical calculations suggest that the emission of 4 originates from the (σ + X) → π* excited state that possesses strong intraligand charge-transfer character. The luminescent properties of four-coordinate Au(i) complex (5) possessing a tetrahedral geometry are discussed on the basis of the emission spectra and decay times measured in a temperature range of 309-77 K.

Coupling MAST-1D, a sediment routing model for channel-floodplain complexes, with channel migration relationships to predict reach-averaged river morphodynamics. Preliminary results

NASA Astrophysics Data System (ADS)

Viparelli, E.; Eke, E. C.; Lauer, J. W.

2017-12-01

Sediment exchange between the channel and floodplain can occur via meander migration, overbank deposition or erosion, and changes in channel geometry. Depending on channel and floodplain history, floodplains can act either as sources or sinks of bed material and/or wash load. Here we present preliminary modeling results that explicitly account for the feedbacks between the changes in floodplain geometry and sediment size distribution and the changes in channel geometry and migration. These results are obtained by coupling the Morphodynamics And Sediment Tracers in 1D (MAST-1D) program with the results of meander migration studies linking the bankfull flow depth and mean velocity to channel migration, sinuosity and channel geometry. MAST-1D is a numerical model built to describe grain size specific transport of sediment and tracers and the long-term - i.e. decadal and longer - evolution of channel floodplain complexes. MAST-1D differs from other 1D numerical models because it allows for 1) uneven exchange of sediment and tracers between the river channel and the floodplain, 2) temporal changes in channel geometry, bed elevation and floodplain thickness, which result in changes in the channel hydraulic capacity, and 3) temporal changes of size distribution and tracer content in the floodplain, in the load and in the underlying substrate. Under conditions of constant base level, water and sediment supply, the system evolves toward a steady state wherein the amount of sediment deposited through point bar deposition and overbank sedimentation is balanced by the erosion of sediment from the floodplain through lateral migration. The current formulation couples MAST-1D with empirical channel migration relationships that link bankfull flow depth and mean velocity to channel migration, sinuosity and channel geometry. Future development of this preliminary work will involve a fully coupled MAST-1D model with a standard meander migration model that will allow for the building of floodplain stratigraphy and tracking of the position of the meandering channel in space and time.

MP2, DFT-D, and PCM study of the HMB-TCNE complex: Thermodynamics, electric properties, and solvent effects

NASA Astrophysics Data System (ADS)

Kysel, Ondrej; Budzák, Scaronimon; Medveď, Miroslav; Mach, Pavel

Geometry, thermodynamic, and electric properties of the pi-EDA complex between hexamethylbenzene (HMB) and tetracyanoethylene (TCNE) are investigated at the MP2/6-31G* and, partly, DFT-D/6-31G* levels. Solvent effects on the properties are evaluated using the PCM model. Fully optimized HMB-TCNE geometry in gas phase is a stacking complex with an interplanar distance 2.87 × 10-10 m and the corresponding BSSE corrected interaction energy is -51.3 kJ mol-1. As expected, the interplanar distance is much shorter in comparison with HF and DFT results. However the crystal structures of both (HMB)2-TCNE and HMB-TCNE complexes have interplanar distances somewhat larger (3.18 and 3.28 × 10-10 m, respectively) than our MP2 gas phase value. Our estimate of the distance in CCl4 on the basis of PCM solvent effect study is also larger (3.06-3.16 × 10-10 m). The calculated enthalpy, entropy, Gibbs energy, and equilibrium constant of HMB-TCNE complex formation in gas phase are: DeltaH0 = -61.59 kJ mol-1, DeltaSc0 = -143 J mol-1 K-1, DeltaG0 = -18.97 kJ mol-1, and K = 2,100 dm3 mol-1. Experimental data, however, measured in CCl4 are significantly lower: DeltaH0 = -34 kJ mol-1, DeltaSc0 = -70.4 J mol-1 K-1, DeltaG0 = -13.01 kJ mol-1, and K = 190 dm3 mol-1. The differences are caused by solvation effects which stabilize more the isolated components than the complex. The total solvent destabilization of Gibbs energy of the complex relatively to that of components is equal to 5.9 kJ mol-1 which is very close to our PCM value 6.5 kJ mol-1. MP2/6-31G* dipole moment and polarizabilities are in reasonable agreement with experiment (3.56 D versus 2.8 D for dipole moment). The difference here is due to solvent effect which enlarges interplanar distance and thus decreases dipole moment value. The MP2/6-31G* study supplemented by DFT-D parameterization for enthalpy calculation, and by the PCM approach to include solvent effect seems to be proper tools to elucidate the properties of pi-EDA complexes.

Synthesis, molecular structure and magnetic properties of a rhenium(IV) compound with catechol

NASA Astrophysics Data System (ADS)

Cuevas, A.; Geis, L.; Pintos, V.; Chiozzone, R.; Sanchíz, J.; Hummert, M.; Schumann, H.; Kremer, C.

2009-03-01

A novel Re(IV) complex containing catechol as ligand has been prepared and characterized. The crystal structure of (HNEt 3)(NBu 4)[ReCl 4(cat)]·H 2cat was determined. The rhenium ion presents a distorted octahedral geometry, being bonded to a bidentate catecholate group and four chloride anions. The magnetic properties of the complex were studied, a /2 D/ (the energy gap between ±3/2 and ±1/2 Kramers doublets) value of 190(10) cm -1. This is the largest /2 D/ value reported for Re(IV) up to now.

Radiosity diffusion model in 3D

NASA Astrophysics Data System (ADS)

Riley, Jason D.; Arridge, Simon R.; Chrysanthou, Yiorgos; Dehghani, Hamid; Hillman, Elizabeth M. C.; Schweiger, Martin

2001-11-01

We present the Radiosity-Diffusion model in three dimensions(3D), as an extension to previous work in 2D. It is a method for handling non-scattering spaces in optically participating media. We present the extension of the model to 3D including an extension to the model to cope with increased complexity of the 3D domain. We show that in 3D more careful consideration must be given to the issues of meshing and visibility to model the transport of light within reasonable computational bounds. We demonstrate the model to be comparable to Monte-Carlo simulations for selected geometries, and show preliminary results of comparisons to measured time-resolved data acquired on resin phantoms.

Structure and stability of fluorine-substituted benzene-argon complexes: The decisive role of exchange-repulsion and dispersion interactions

NASA Astrophysics Data System (ADS)

Tarakeshwar, P.; Kim, Kwang S.; Kraka, Elfi; Cremer, Dieter

2001-10-01

The van der Waals complexes benzene-argon (BAr), fluorobenzene-argon (FAr), p-difluorobenzene-argon (DAr) are investigated at the second-order Møller-Plesset (MP2) level of theory using the 6-31+G(d), cc-pVDZ, aug-cc-pVTZ, and [7s4p2d1f/4s3p1d/3s1p] basis sets. Geometries, binding energies, harmonic vibrational frequencies, and density distribution are calculated where basis set superposition errors are corrected with the counterpoise method. Binding energies turn out to be almost identical (MP2/[7s4p2d1f/4s3p1d/3s1p]: 408, 409, 408 cm-1) for BAr, FAr, and DAr. Vibrationally corrected binding energies (357, 351, 364 cm-1) agree well with experimental values (340, 344, and 339 cm-1). Symmetry adapted perturbation theory (SAPT) is used to decompose binding energies and to examine the influence of attractive and repulsive components. Fluorine substituents lead to a contraction of the π density of the benzene ring, thus reducing the destabilizing exchange-repulsion and exchange-induction effects. At the same time, both the polarizing power and the polarizability of the π-density of the benzene derivative decreases thus reducing stabilizing induction and dispersion interactions. Stabilizing and destabilizing interactions largely cancel each other out to give comparable binding energies. The equilibrium geometry of the Ar complex is also a result of the decisive influence of exchange-repulsion and dispersive interactions.

Cu+ association to some Ph-X (X = OH, NH2, CHO, COOH, CF3) phenyl derivatives.: A comparison with Li+ complexes

NASA Astrophysics Data System (ADS)

Corral, Ines; Mo, Otilia; Yanez, Manuel

2006-09-01

The complexes of Cu+ with phenol, aniline, benzaldehyde, benzoic acid, and trifluromethyl-benzene were investigated through the use of MP2 and density functional theory (DFT) methods. Both harmonic vibrational frequencies and optimized geometries were obtained at the B3LYP/6-311G(d,p) and MP2(full)/6-311G(d,p) levels of theory. Final energies were obtained through single point B3LYP/6-311+G(3df,2p)//B3LYP/6-311G(d,p) calculations. The interactions of Cu+ with these aromatic compounds have a non-negligible covalent character, which clearly differentiate Cu+-complexes from the corresponding Li+-complexes. These dissimilarities are reflected in the geometries, binding energies and infrared spectra of the most stable adducts. For Li+ only conventional [pi]-complexes should be expected when interacting with aniline, while Cu+ attaches preferentially to the para carbon atom. For phenol, besides the conventional [pi]-complexes, a 12% of oxygen attached species are expected to be found upon Li+ association. Conversely, no oxygen attached species should be formed in reactions of phenol with Cu+. For benzoic acid and benzaldehyde, Li+ aligns with the dipole moment of the base, interacting exclusively with the carbonyl oxygen in the plane of the molecule. This is also the case in Cu+-benzoic acid complex, while in the Cu+-benzaldehyde complex the metal ion also interacts with the aromatic [pi]-system. Cu+ binding enthalpies (BEs) are systematically larger (about 1.3 times) than Li+ BEs. The covalent character of Cu+ interactions is associated with electron donations from bonding ([pi]) orbitals or lone-pairs of the base toward the 4s empty orbital of the metal and with back-donations from the occupied d orbitals of the metal toward antibonding ([pi]*) empty orbitals of the base. This non-negligible covalent character is also reflected in a rough correlation between the calculated Cu+ BEs and the available experimental proton affinities that does not exist for Li+ BEs.

Spectral Characterization and 3D Molecular Modeling Studies of Metal Complexes Involving the O, N-Donor Environment of Quinazoline-4(3H)-one Schiff Base and Their Biological Studies

PubMed Central

Siddappa, Kuruba; Mane, Sunilkumar B.

2014-01-01

A simple condensation of 3-amino-2-methylquinazoline-4-one with 2-hydroxy-1-naphthaldehyde produced new tridentate ONO donor Schiff base ligand with efficient yield. The structural characterization of ligand and its Cu(II), Ni(II), Co(II), Mn(II), Zn(II), and Cd(II) complexes were achieved by the aid of elemental analysis, spectral characterization such as (UV-visible, IR, NMR, mass, and ESR), and magnetic data. The analytical and spectroscopic studies suggest the octahedral geometries of Cu(II), Co(II), Ni(II) and Mn(II) complexes and tetrahedral geometry of Zn(II) and Cd(II) complexes with the tridentate ONO Schiff base ligand. Furthermore, the conclusions drawn from these studies afford further support to the mode of bonding discussed on the basis of their 3D molecular modeling studies by considering different bond lengths, bond angles, and bond distance. The ligand and its metal complexes evaluated for their antimicrobial activity against Staphylococcus aureus (MTCC number 7443), Bacillus subtilis (MTCC number 9878), Escherichia coli (MTCC number 1698), Aspergillus niger (MTCC number 281), and Aspergillus flavus (MTCC number 277). The MIC of these compounds was found to be most active at 10 μg/mL concentration in inhibiting the growth of the tested organisms. The DNA cleavage activity of all the complexes was studied by gel electrophoresis method. PMID:24678278

Characterization and analysis of Porous, Brittle solid structures by X-ray micro computed tomography

NASA Astrophysics Data System (ADS)

Lin, C. L.; Videla, A. R.; Yu, Q.; Miller, J. D.

2010-12-01

The internal structure of porous, brittle solid structures, such as porous rock, foam metal and wallboard, is extremely complex. For example, in the case of wallboard, the air bubble size and the thickness/composition of the wall structure are spatial parameters that vary significantly and influence mechanical, thermal, and acoustical properties. In this regard, the complex geometry and the internal texture of material, such as wallboard, is characterized and analyzed in 3-D using cone beam x-ray micro computed tomography. Geometrical features of the porous brittle structure are quantitatively analyzed based on calibration of the x-ray linear attenuation coefficient, use of a 3-D watershed algorithm, and use of a 3-D skeletonization procedure. Several examples of the 3-D analysis for porous, wallboard structures are presented and the results discussed.

Three-Dimensional Printing of Nanomaterial Scaffolds for Complex Tissue Regeneration

PubMed Central

O'Brien, Christopher M.; Holmes, Benjamin; Faucett, Scott

2015-01-01

Three-dimensional (3D) printing has recently expanded in popularity, and become the cutting edge of tissue engineering research. A growing emphasis from clinicians on patient-specific care, coupled with an increasing knowledge of cellular and biomaterial interaction, has led researchers to explore new methods that enable the greatest possible control over the arrangement of cells and bioactive nanomaterials in defined scaffold geometries. In this light, the cutting edge technology of 3D printing also enables researchers to more effectively compose multi-material and cell-laden scaffolds with less effort. In this review, we explore the current state of 3D printing with a focus on printing of nanomaterials and their effect on various complex tissue regeneration applications. PMID:25084122

Materials science. Assembly of micro/nanomaterials into complex, three-dimensional architectures by compressive buckling.

PubMed

Xu, Sheng; Yan, Zheng; Jang, Kyung-In; Huang, Wen; Fu, Haoran; Kim, Jeonghyun; Wei, Zijun; Flavin, Matthew; McCracken, Joselle; Wang, Renhan; Badea, Adina; Liu, Yuhao; Xiao, Dongqing; Zhou, Guoyan; Lee, Jungwoo; Chung, Ha Uk; Cheng, Huanyu; Ren, Wen; Banks, Anthony; Li, Xiuling; Paik, Ungyu; Nuzzo, Ralph G; Huang, Yonggang; Zhang, Yihui; Rogers, John A

2015-01-09

Complex three-dimensional (3D) structures in biology (e.g., cytoskeletal webs, neural circuits, and vasculature networks) form naturally to provide essential functions in even the most basic forms of life. Compelling opportunities exist for analogous 3D architectures in human-made devices, but design options are constrained by existing capabilities in materials growth and assembly. We report routes to previously inaccessible classes of 3D constructs in advanced materials, including device-grade silicon. The schemes involve geometric transformation of 2D micro/nanostructures into extended 3D layouts by compressive buckling. Demonstrations include experimental and theoretical studies of more than 40 representative geometries, from single and multiple helices, toroids, and conical spirals to structures that resemble spherical baskets, cuboid cages, starbursts, flowers, scaffolds, fences, and frameworks, each with single- and/or multiple-level configurations. Copyright © 2015, American Association for the Advancement of Science.

The 3-D numerical study of airflow in the compressor/combustor prediffuser and dump diffuser of an industrial gas turbine

NASA Technical Reports Server (NTRS)

Agrawal, Ajay K.; Yang, Tah-Teh

1993-01-01

This paper describes the 3D computations of a flow field in the compressor/combustor diffusers of an industrial gas turbine. The geometry considered includes components such as the combustor support strut, the transition piece and the impingement sleeve with discrete cooling air holes on its surface. Because the geometry was complex and 3D, the airflow path was divided into two computational domains sharing an interface region. The body-fitted grid was generated independently in each of the two domains. The governing equations for incompressible Navier-Stokes equations were solved using the finite volume approach. The results show that the flow in the prediffuser is strongly coupled with the flow in the dump diffuser and vice versa. The computations also revealed that the flow in the dump diffuser is highly nonuniform.

NeuroTessMesh: A Tool for the Generation and Visualization of Neuron Meshes and Adaptive On-the-Fly Refinement.

PubMed

Garcia-Cantero, Juan J; Brito, Juan P; Mata, Susana; Bayona, Sofia; Pastor, Luis

2017-01-01

Gaining a better understanding of the human brain continues to be one of the greatest challenges for science, largely because of the overwhelming complexity of the brain and the difficulty of analyzing the features and behavior of dense neural networks. Regarding analysis, 3D visualization has proven to be a useful tool for the evaluation of complex systems. However, the large number of neurons in non-trivial circuits, together with their intricate geometry, makes the visualization of a neuronal scenario an extremely challenging computational problem. Previous work in this area dealt with the generation of 3D polygonal meshes that approximated the cells' overall anatomy but did not attempt to deal with the extremely high storage and computational cost required to manage a complex scene. This paper presents NeuroTessMesh, a tool specifically designed to cope with many of the problems associated with the visualization of neural circuits that are comprised of large numbers of cells. In addition, this method facilitates the recovery and visualization of the 3D geometry of cells included in databases, such as NeuroMorpho, and provides the tools needed to approximate missing information such as the soma's morphology. This method takes as its only input the available compact, yet incomplete, morphological tracings of the cells as acquired by neuroscientists. It uses a multiresolution approach that combines an initial, coarse mesh generation with subsequent on-the-fly adaptive mesh refinement stages using tessellation shaders. For the coarse mesh generation, a novel approach, based on the Finite Element Method, allows approximation of the 3D shape of the soma from its incomplete description. Subsequently, the adaptive refinement process performed in the graphic card generates meshes that provide good visual quality geometries at a reasonable computational cost, both in terms of memory and rendering time. All the described techniques have been integrated into NeuroTessMesh, available to the scientific community, to generate, visualize, and save the adaptive resolution meshes.

Palladium(II) complexes bearing di-(2-picolyl)amine functionalized chrysin fragments. An experimental and theoretical study

NASA Astrophysics Data System (ADS)

González-Montiel, Simplicio; Valdez-Calderón, Alejandro; Vásquez-Pérez, J. Manuel; Torres-Valencia, J. Martín; Martínez-Otero, Diego; López, Jorge A.; Cruz-Borbolla, Julián

2017-10-01

A new series of chrysin derivatives containing the di-(2-picolyl)amine (2a-d) moiety have been designed, synthesized, and treated with PdCl2·2CH3CN allowing the preparation of new cationic Palladium(II) complexes (3a-d). Solution-phase studies by 1H NMR spectroscopy of 3a-d revealed that the protons of the methylene groups of the di(2-picolyl)amine fragment are diasterotopic. GIAO/DFT studies were performed to predict the molecular structures of 3a-d by comparing the experimental and theoretical 1H-NMR chemical shifts. The molecular structure of 3c was determined by X-ray crystallographic analysis revealing that di-(2-picolyl)amine fragment is coordinated to the palladium center in a κ3-N,N,N-tridentate fashion in an overall square-planar geometry completed with a chloride atom.

Drop formation, pinch-off dynamics and liquid transfer of simple and complex fluids

NASA Astrophysics Data System (ADS)

Dinic, Jelena; Sharma, Vivek

Liquid transfer and drop formation processes underlying jetting, spraying, coating, and printing - inkjet, screen, roller-coating, gravure, nanoimprint hot embossing, 3D - often involve formation of unstable columnar necks. Capillary-driven thinning of such necks and their pinchoff dynamics are determined by a complex interplay of inertial, viscous and capillary stresses for simple, Newtonian fluids. Micro-structural changes in response to extensional flow field that arises within the thinning neck give rise to additional viscoelastic stresses in complex, non- Newtonian fluids. Using FLOW-3D, we simulate flows realized in prototypical geometries (dripping and liquid bridge stretched between two parallel plates) used for studying pinch-off dynamics and influence of microstructure and viscoelasticity. In contrast with often-used 1D or 2D models, FLOW-3D allows a robust evaluation of the magnitude of the underlying stresses and extensional flow field (both uniformity and magnitude). We find that the simulated radius evolution profiles match the pinch-off dynamics that are experimentally-observed and theoretically-predicted for model Newtonian fluids and complex fluids.

A wave superposition method formulated in digital acoustic space

NASA Astrophysics Data System (ADS)

Hwang, Yong-Sin

In this thesis, a new formulation of the Wave Superposition method is proposed wherein the conventional mesh approach is replaced by a simple 3-D digital work space that easily accommodates shape optimization for minimizing or maximizing radiation efficiency. As sound quality is in demand in almost all product designs and also because of fierce competition between product manufacturers, faster and accurate computational method for shape optimization is always desired. Because the conventional Wave Superposition method relies solely on mesh geometry, it cannot accommodate fast shape changes in the design stage of a consumer product or machinery, where many iterations of shape changes are required. Since the use of a mesh hinders easy shape changes, a new approach for representing geometry is introduced by constructing a uniform lattice in a 3-D digital work space. A voxel (a portmanteau, a new word made from combining the sound and meaning, of the words, volumetric and pixel) is essentially a volume element defined by the uniform lattice, and does not require separate connectivity information as a mesh element does. In the presented method, geometry is represented with voxels that can easily adapt to shape changes, therefore it is more suitable for shape optimization. The new method was validated by computing radiated sound power of structures of simple and complex geometries and complex mode shapes. It was shown that matching volume velocity is a key component to an accurate analysis. A sensitivity study showed that it required at least 6 elements per acoustic wavelength, and a complexity study showed a minimal reduction in computational time.

Synthesis and structural characterization of new oxovanadium(IV) complexes derived from azo-5-pyrazolone with prospective medical importance

NASA Astrophysics Data System (ADS)

Bagdatli, Emine; Altuntas, Eylem; Sayin, Ulku

2017-01-01

Four novel o-hydroxy substituted aryl-(msbnd H, sbnd Cl, sbnd Br, sbnd CH3) azo-5-pyrazolone compounds (2a-d, respectively) were synthesized as azo-group containing ligands by diazotization of aryl amines then coupled with 1-(4-chlorophenyl)-3-isopropyl-1H-pyrazol-5(4H)-one (1) and the structures were confirmed by FTIR, UV-Visible, GC-MS or ESI-LCMS and NMR spectroscopic techniques. As a result, the first synthesis of azo-5-pyrazolone based oxovanadium(IV) complexes (3a-d) was achieved by interaction of 2a-d with half equivalent of vanadyl sulphate pentahydrate in a methanolic medium with moderate to high yields (67, 74, 60, 71 for 3a-d, respectively). The resulting complexes were characterized using FTIR, UV-Visible, ESI-LCMS and EPR spectroscopic techniques as well as with thermogravimetric (TG/DTG) analysis. They have the composition [VO(L)2]·H2O; (3a-c) or [VO(L)2]·CH3OH; (3d) where LH is an azo-5-pyrazolone compound as the ligand (2a-d). The electronic spectra of the complexes are typical of oxovanadium(IV) complexes showing a low intensity band near 500 nm. Spectroscopic results have shown that azo-5-pyrazolone compounds have acted bidendate and the coordination sites are hydroxyl-substituent on the -azo phenyl-aromatic ring and the pyrazolone carbonyl-moiety. The thermal data confirm that the complexes have methanol (3a-c) or water (3d) molecule outside the coordination sphere and the complexes show similar thermogravimetric decomposition fragments which are consistent with the proposed structures. A distorted octahedral geometry has been proposed for these complexes mainly with EPR and the other spectral techniques.

Generalized three-dimensional lattice Boltzmann color-gradient method for immiscible two-phase pore-scale imbibition and drainage in porous media

NASA Astrophysics Data System (ADS)

Leclaire, Sébastien; Parmigiani, Andrea; Malaspinas, Orestis; Chopard, Bastien; Latt, Jonas

2017-03-01

This article presents a three-dimensional numerical framework for the simulation of fluid-fluid immiscible compounds in complex geometries, based on the multiple-relaxation-time lattice Boltzmann method to model the fluid dynamics and the color-gradient approach to model multicomponent flow interaction. New lattice weights for the lattices D3Q15, D3Q19, and D3Q27 that improve the Galilean invariance of the color-gradient model as well as for modeling the interfacial tension are derived and provided in the Appendix. The presented method proposes in particular an approach to model the interaction between the fluid compound and the solid, and to maintain a precise contact angle between the two-component interface and the wall. Contrarily to previous approaches proposed in the literature, this method yields accurate solutions even in complex geometries and does not suffer from numerical artifacts like nonphysical mass transfer along the solid wall, which is crucial for modeling imbibition-type problems. The article also proposes an approach to model inflow and outflow boundaries with the color-gradient method by generalizing the regularized boundary conditions. The numerical framework is first validated for three-dimensional (3D) stationary state (Jurin's law) and time-dependent (Washburn's law and capillary waves) problems. Then, the usefulness of the method for practical problems of pore-scale flow imbibition and drainage in porous media is demonstrated. Through the simulation of nonwetting displacement in two-dimensional random porous media networks, we show that the model properly reproduces three main invasion regimes (stable displacement, capillary fingering, and viscous fingering) as well as the saturating zone transition between these regimes. Finally, the ability to simulate immiscible two-component flow imbibition and drainage is validated, with excellent results, by numerical simulations in a Berea sandstone, a frequently used benchmark case used in this field, using a complex geometry that originates from a 3D scan of a porous sandstone. The methods presented in this article were implemented in the open-source PALABOS library, a general C++ matrix-based library well adapted for massive fluid flow parallel computation.

Data-Driven Neural Network Model for Robust Reconstruction of Automobile Casting

NASA Astrophysics Data System (ADS)

Lin, Jinhua; Wang, Yanjie; Li, Xin; Wang, Lu

2017-09-01

In computer vision system, it is a challenging task to robustly reconstruct complex 3D geometries of automobile castings. However, 3D scanning data is usually interfered by noises, the scanning resolution is low, these effects normally lead to incomplete matching and drift phenomenon. In order to solve these problems, a data-driven local geometric learning model is proposed to achieve robust reconstruction of automobile casting. In order to relieve the interference of sensor noise and to be compatible with incomplete scanning data, a 3D convolution neural network is established to match the local geometric features of automobile casting. The proposed neural network combines the geometric feature representation with the correlation metric function to robustly match the local correspondence. We use the truncated distance field(TDF) around the key point to represent the 3D surface of casting geometry, so that the model can be directly embedded into the 3D space to learn the geometric feature representation; Finally, the training labels is automatically generated for depth learning based on the existing RGB-D reconstruction algorithm, which accesses to the same global key matching descriptor. The experimental results show that the matching accuracy of our network is 92.2% for automobile castings, the closed loop rate is about 74.0% when the matching tolerance threshold τ is 0.2. The matching descriptors performed well and retained 81.6% matching accuracy at 95% closed loop. For the sparse geometric castings with initial matching failure, the 3D matching object can be reconstructed robustly by training the key descriptors. Our method performs 3D reconstruction robustly for complex automobile castings.

Modeling the influence of leaf demography on remotely sensed data using DART and PROSPECT-D

NASA Astrophysics Data System (ADS)

Feret, J. B.; Grau, E.; Barbier, N.; Berveiller, D.; Chave, J.; Durrieu, S.; Gastellu-Etchegorry, J. P.; Hmimina, G.; Lefèvre-Fonollosa, M. J.; Proisy, C.; Soudani, K.; Vincent, G.

2016-12-01

The seasonality of Amazon forest productivity and photosynthetic activity has recently been investigated under a new perspective by a series of publications. The debate about possible factors explaining this seasonality is vivid, and the possibility of several hypotheses has been tested, including canopy phenology and leaf demography, and changes in illumination geometry combined with the complex 3D structure of the canopy. A manifold of measurements and techniques have been used to test these hypotheses, including field observations of leaf demography from ground measured litterfall and phenocam, airborne and satellite remote sensing and 3 dimensional radiative transfer modeling. Our study explores the relative influence of leaf demography and illumination geometry on remotely sensed data. To achieve this, we take advantage of the latest advances in the domain of physical modeling at both leaf and canopy scale. The leaf optical properties model PROSPECT-D was used to model leaf optical properties at various growth stages based on field observations and theoretical leaf biochemical composition during its development and senescence. The 3-dimensional radiative transfer model DART was used to simulate various levels of complexity of canopy covers, from a turbid layer to complex canopy derived from airborne LiDAR acquisitions. Data for leaf demography and ontogeny taken from recent publications was used and integrated into canopy simulations corresponding to year-long observations. Data acquisitions were performed in the frame of the HyperTropik project, funded by CNES, Our results focus on analyzing the influence of separated and combined factors such as illumination geometry, leaf biochemistry and leaf demography on various spectral attributes, including Enhanced vegetation index and hyperspectral metrics.

The geometry and fluid dynamics of two- and three-dimensional maneuvers of burrowing and swimming C. elegans

NASA Astrophysics Data System (ADS)

Blawzdziewicz, Jerzy; Bilbao, Alejandro; Patel, Amar; Rahman, Mizanur; Vanapalli, Siva A.

2016-11-01

In its natural environment, which is decomposing organic matter and water, C. elegans swims and burrows in 3D complex media. Yet quantitative investigations of C. elegans locomotion have been limited to 2D motion. Recently we have provided a quantitative analysis of turning maneuvers of crawling and swimming nematodes on flat surfaces and in 2D fluid layers. Here, we follow with the first full 3D description of how C. elegans moves in complex 3D environments. We show that the nematode can explore 3D space by combining 2D turns with roll maneuvers that result in rotation of the undulation plane around the direction of motion. Roll motion is achieved by superposing a 2D curvature wave with nonzero body torsion; 2D turns (within the current undulation plane) are attained by variation of undulation wave parameters. Our results indicate that while hydrodynamic interactions reduce angles of 2D turns, the roll efficiency is significantly enhanced. This hydrodynamic effect explains the rapid nematode reorientation observed in 3D swimming.

Impact of tool wear on cross wedge rolling process stability and on product quality

NASA Astrophysics Data System (ADS)

Gutierrez, Catalina; Langlois, Laurent; Baudouin, Cyrille; Bigot, Régis; Fremeaux, Eric

2017-10-01

Cross wedge rolling (CWR) is a metal forming process used in the automotive industry. One of its applications is in the manufacturing process of connecting rods. CWR transforms a cylindrical billet into a complex axisymmetrical shape with an accurate distribution of material. This preform is forged into shape in a forging die. In order to improve CWR tool lifecycle and product quality it is essential to understand tool wear evolution and the physical phenomena that change on the CWR process due to the resulting geometry of the tool when undergoing tool wear. In order to understand CWR tool wear behavior, numerical simulations are necessary. Nevertheless, if the simulations are performed with the CAD geometry of the tool, results are limited. To solve this difficulty, two numerical simulations with FORGE® were performed using the real geometry of the tools (both up and lower roll) at two different states: (1) before starting lifecycle and (2) end of lifecycle. The tools were 3D measured with ATOS triple scan by GOM® using optical 3D measuring techniques. The result was a high-resolution point cloud of the entire geometry of the tool. Each 3D point cloud was digitalized and converted into a STL format. The geometry of the tools in a STL format was input for the 3D simulations. Both simulations were compared. Defects of products obtained in simulation were compared to main defects of products found industrially. Two main defects are: (a) surface defects on the preform that are not fixed in the die forging operation; and (b) Preform bent (no longer straight), with two possible impacts: on the one hand that the robot cannot grab it to take it to the forging stage; on the other hand, an unfilled section in the forging operation.

Using Fractal And Morphological Criteria For Automatic Classification Of Lung Diseases

NASA Astrophysics Data System (ADS)

Vehel, Jacques Levy

1989-11-01

Medical Images are difficult to analyze by means of classical image processing tools because they are very complex and irregular. Such shapes are obtained for instance in Nuclear Medecine with the spatial distribution of activity for organs such as lungs, liver, and heart. We have tried to apply two different theories to these signals: - Fractal Geometry deals with the analysis of complex irregular shapes which cannot well be described by the classical Euclidean geometry. - Integral Geometry treats sets globally and allows to introduce robust measures. We have computed three parameters on three kinds of Lung's SPECT images: normal, pulmonary embolism and chronic desease: - The commonly used fractal dimension (FD), that gives a measurement of the irregularity of the 3D shape. - The generalized lacunarity dimension (GLD), defined as the variance of the ratio of the local activity by the mean activity, which is only sensitive to the distribution and the size of gaps in the surface. - The Favard length that gives an approximation of the surface of a 3-D shape. The results show that each slice of the lung, considered as a 3D surface, is fractal and that the fractal dimension is the same for each slice and for the three kind of lungs; as for the lacunarity and Favard length, they are clearly different for normal lungs, pulmonary embolisms and chronic diseases. These results indicate that automatic classification of Lung's SPECT can be achieved, and that a quantitative measurement of the evolution of the disease could be made.

Synthesis, spectral and theoretical studies of Ni(II), Pd(II) and Pt(II) complexes of 5-mercapto-1,2,4-triazole-3-imine-2'-hydroxynaphthaline.

PubMed

Gaber, Mohamed; El-Ghamry, Hoda; Atlam, Faten; Fathalla, Shaimaa

2015-02-25

Ni(II), Pd(II) and Pt(II) complexes of 5-mercapto-1,2,4-triazole-3-imine-2'-hydroxynaphthaline have been isolated and characterized by elemental analysis, IR, (1)H NMR, EI-mass, UV-vis, molar conductance, magnetic moment measurements and thermogravimetric analysis. The molar conductance values indicated that the complexes are non-electrolytes. The magnetic moment values of the complexes displayed diamagnetic behavior for Pd(II) and Pt(II) complexes and tetrahedral geometrical structure for Ni(II) complex. From the bioinorganic applications point of view, the interaction of the ligand and its metal complexes with CT-DNA was investigated using absorption and viscosity titration techniques. The Schiff-base ligand and its metal complexes have also been screened for their antimicrobial and antitumor activities. Also, theoretical investigation of molecular and electronic structures of the studied ligand and its metal complexes has been carried out. Molecular orbital calculations were performed using DFT (density functional theory) at B3LYP level with standard 6-31G(d,p) and LANL2DZ basis sets to access reliable results to the experimental values. The calculations were performed to obtain the optimized molecular geometry, charge density distribution, extent of distortion from regular geometry, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), Mulliken atomic charges, reactivity index (ΔE), dipole moment (D), global hardness (η), softness (σ), electrophilicity index (ω), chemical potential and Mulliken electronegativity (χ). Copyright © 2014 Elsevier B.V. All rights reserved.

Phosphorescent heterobimetallic complexes involving platinum(iv) and rhenium(vii) centers connected by an unsupported μ-oxido bridge.

PubMed

Molaee, Hajar; Nabavizadeh, S Masoud; Jamshidi, Mahboubeh; Vilsmeier, Max; Pfitzner, Arno; Samandar Sangari, Mozhgan

2017-11-28

Heterobimetallic compounds [(C^N)LMe 2 Pt(μ-O)ReO 3 ] (C^N = ppy, L = PPh 3 , 2a; C^N = ppy, L = PMePh 2 , 2b; C^N = bhq, L = PPh 3 , 2c; C^N = bhq, L = PMePh 2 , 2d) containing a discrete unsupported Pt(iv)-O-Re(vii) bridge have been synthesized through a targeted synthesis route. The compounds have been prepared by a single-pot synthesis in which the Pt(iv) precursor [PtMe 2 I(C^N)L] complexes are allowed to react easily with AgReO 4 in which the iodide ligand of the starting Pt(iv) complex is replaced by an ReO 4 - anion. In these Pt-O-Re complexes, the Pt(iv) centers have an octahedral geometry, completed by a cyclometalated bidentate ligand (C^N), two methyl groups and a phosphine ligand, while the Re(vii) centers have a tetrahedral geometry. Elemental analysis, single crystal X-ray diffraction analysis and multinuclear NMR spectroscopy are used to establish their identities. The new complexes exhibit phosphorescence emission in the solid and solution states at 298 and 77 K, which is an uncommon property of platinum complexes with an oxidation state of +4. According to DFT calculations, we found that this emission behavior in the new complexes originates from ligand centered 3 LC (C^N) character with a slight amount of metal to ligand charge transfer ( 3 MLCT). The solid-state emission data of the corresponding cycloplatinated(iv) precursor complexes [PtMe 2 I(C^N)L], 1a-1d, pointed out that the replacement of I - by an ReO 4 - anion helps enhancing the emission efficiency besides shifting the emission wavelengths.

Structure of thallium(III) chloride, bromide, and cyanide complexes in aqueous solution

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

Blixt, J.; Glaser, J.; Sandstroem, M.

1995-05-10

The structures of the hydrated thallium(III) halide and pseudohalide complexes, [TlX{sub n}(OH{sub 2}){sub m}]{sup (3-d)+}, X = Cl, Br, CN, in aqueous solution have been studied by a combination of X-ray absorption fine structure spectroscopy (XAFS), large-angle X-ray scattering (LAXS), and vibrational spectroscopic (Raman and IR) techniques including far-infrared studies of aqueous solutions and some solid phases with known structures. The vibrational Tl-X frequencies of all complexes are reported, force constants are calculated using normal coordinate analysis, and assignments are given. The structural results are consistent with octahedral six-coordination for the cationic complexes Tl(OH{sub 2}){sub 6}{sup 3$PLU}, TlX(OH{sub 2}){sub 5}{supmore » 2+}, and trans-TlX{sub 2}(OH{sub 2}){sub 4}{sup +}. The coordination geometry changes to trigonal bipyramidal for the neutral TlBr{sub 3}(OH{sub 2}){sub 2} complex and possibly also for TlCl{sub 3}(OH{sub 2}){sub 2}. The TlX{sub 4}{sup -} complexes are all tetrahedral. Higher chloride complexes, TlCl{sub 5}(OH{sub 2}){sup 2-} and TlCl{sub 6}{sup 3-}, are formed and have again octahedral coordination geometry. 65 refs., 7 figs., 5 tabs.« less

Fabrication and application of heterogeneous printed mouse phantoms for whole animal optical imaging

PubMed Central

Bentz, Brian Z.; Chavan, Anmol V.; Lin, Dergan; Tsai, Esther H. R.; Webb, Kevin J.

2017-01-01

This work demonstrates the usefulness of 3D printing for optical imaging applications. Progress in developing optical imaging for biomedical applications requires customizable and often complex objects for testing and evaluation. There is therefore high demand for what have become known as tissue-simulating “phantoms.” We present a new optical phantom fabricated using inexpensive 3D printing methods with multiple materials, allowing for the placement of complex inhomogeneities in complex or anatomically realistic geometries, as opposed to previous phantoms, which were limited to simple shapes formed by molds or machining. We use diffuse optical imaging to reconstruct optical parameters in 3D space within a printed mouse to show the applicability of the phantoms for developing whole animal optical imaging methods. This phantom fabrication approach is versatile, can be applied to optical imaging methods besides diffusive imaging, and can be used in the calibration of live animal imaging data. PMID:26835763

Tuning and Freezing Disorder in Photonic Crystals using Percolation Lithography

PubMed Central

Burgess, Ian B.; Abedzadeh, Navid; Kay, Theresa M.; Shneidman, Anna V.; Cranshaw, Derek J.; Lončar, Marko; Aizenberg, Joanna

2016-01-01

Although common in biological systems, synthetic self-assembly routes to complex 3D photonic structures with tailored degrees of disorder remain elusive. Here we show how liquids can be used to finely control disorder in porous 3D photonic crystals, leading to complex and hierarchical geometries. In these optofluidic crystals, dynamically tunable disorder is superimposed onto the periodic optical structure through partial wetting or evaporation. In both cases, macroscopic symmetry breaking is driven by subtle sub-wavelength variations in the pore geometry. These variations direct site-selective infiltration of liquids through capillary interactions. Incorporating cross-linkable resins into our liquids, we developed methods to freeze in place the filling patterns at arbitrary degrees of partial wetting and intermediate stages of drying. These percolation lithography techniques produced permanent photonic structures with adjustable disorder. By coupling strong changes in optical properties to subtle differences in fluid behavior, optofluidic crystals may also prove useful in rapid analysis of liquids. PMID:26790372

Review and comparison of non-conventional imaging systems for three-dimensional digitization of transparent objects

NASA Astrophysics Data System (ADS)

Mériaudeau, Fabrice; Rantoson, Rindra; Fofi, David; Stolz, Christophe

2012-04-01

Fashion and design greatly influence the conception of manufactured products which now exhibit complex forms and shapes. Two-dimensional quality control procedures (e.g., shape, textures, colors, and 2D geometry) are progressively being replaced by 3D inspection methods (e.g., 3D geometry, colors, and texture on the 3D shape) therefore requiring a digitization of the object surface. Three dimensional surface acquisition is a topic which has been studied to a large extent, and a significant number of techniques for acquiring 3D shapes has been proposed, leading to a wide range of commercial solutions available on the market. These systems cover a wide range from micro-scale objects such as shape from focus and shape from defocus techniques, to several meter sized objects (time of flight technique). Nevertheless, the use of such systems still encounters difficulties when dealing with non-diffuse (non Lambertian) surfaces as is the case for transparent, semi-transparent, or highly reflective materials (e.g., glass, crystals, plastics, and shiny metals). We review and compare various systems and approaches which were recently developed for 3D digitization of transparent objects.

3D Reconstruction and Approximation of Vegetation Geometry for Modeling of Within-canopy Flows

NASA Astrophysics Data System (ADS)

Henderson, S. M.; Lynn, K.; Lienard, J.; Strigul, N.; Mullarney, J. C.; Norris, B. K.; Bryan, K. R.

2016-02-01

Aquatic vegetation can shelter coastlines from waves and currents, sometimes resulting in accretion of fine sediments. We developed a photogrammetric technique for estimating the key geometric vegetation parameters that are required for modeling of within-canopy flows. Accurate estimates of vegetation geometry and density are essential to refine hydrodynamic models, but accurate, convenient, and time-efficient methodologies for measuring complex canopy geometries have been lacking. The novel approach presented here builds on recent progress in photogrammetry and computer vision. We analyzed the geometry of aerial mangrove roots, called pneumatophores, in Vietnam's Mekong River Delta. Although comparatively thin, pneumatophores are more numerous than mangrove trunks, and thus influence near bed flow and sediment transport. Quadrats (1 m2) were placed at low tide among pneumatophores. Roots were counted and measured for height and diameter. Photos were taken from multiple angles around each quadrat. Relative camera locations and orientations were estimated from key features identified in multiple images using open-source software (VisualSfM). Next, a dense 3D point cloud was produced. Finally, algorithms were developed for automated estimation of pneumatophore geometry from the 3D point cloud. We found good agreement between hand-measured and photogrammetric estimates of key geometric parameters, including mean stem diameter, total number of stems, and frontal area density. These methods can reduce time spent measuring in the field, thereby enabling future studies to refine models of water flows and sediment transport within heterogenous vegetation canopies.

3D freeform printing of silk fibroin.

PubMed

Rodriguez, Maria J; Dixon, Thomas A; Cohen, Eliad; Huang, Wenwen; Omenetto, Fiorenzo G; Kaplan, David L

2018-04-15

Freeform fabrication has emerged as a key direction in printing biologically-relevant materials and structures. With this emerging technology, complex structures with microscale resolution can be created in arbitrary geometries and without the limitations found in traditional bottom-up or top-down additive manufacturing methods. Recent advances in freeform printing have used the physical properties of microparticle-based granular gels as a medium for the submerged extrusion of bioinks. However, most of these techniques require post-processing or crosslinking for the removal of the printed structures (Miller et al., 2015; Jin et al., 2016) [1,2]. In this communication, we introduce a novel method for the one-step gelation of silk fibroin within a suspension of synthetic nanoclay (Laponite) and polyethylene glycol (PEG). Silk fibroin has been used as a biopolymer for bioprinting in several contexts, but chemical or enzymatic additives or bulking agents are needed to stabilize 3D structures. Our method requires no post-processing of printed structures and allows for in situ physical crosslinking of pure aqueous silk fibroin into arbitrary geometries produced through freeform 3D printing. 3D bioprinting has emerged as a technology that can produce biologically relevant structures in defined geometries with microscale resolution. Techniques for fabrication of free-standing structures by printing into granular gel media has been demonstrated previously, however, these methods require crosslinking agents and post-processing steps on printed structures. Our method utilizes one-step gelation of silk fibroin within a suspension of synthetic nanoclay (Laponite), with no need for additional crosslinking compounds or post processing of the material. This new method allows for in situ physical crosslinking of pure aqueous silk fibroin into defined geometries produced through freeform 3D printing. Copyright © 2018 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Parallel Anisotropic Tetrahedral Adaptation

NASA Technical Reports Server (NTRS)

Park, Michael A.; Darmofal, David L.

2008-01-01

An adaptive method that robustly produces high aspect ratio tetrahedra to a general 3D metric specification without introducing hybrid semi-structured regions is presented. The elemental operators and higher-level logic is described with their respective domain-decomposed parallelizations. An anisotropic tetrahedral grid adaptation scheme is demonstrated for 1000-1 stretching for a simple cube geometry. This form of adaptation is applicable to more complex domain boundaries via a cut-cell approach as demonstrated by a parallel 3D supersonic simulation of a complex fighter aircraft. To avoid the assumptions and approximations required to form a metric to specify adaptation, an approach is introduced that directly evaluates interpolation error. The grid is adapted to reduce and equidistribute this interpolation error calculation without the use of an intervening anisotropic metric. Direct interpolation error adaptation is illustrated for 1D and 3D domains.

Modeling and Accuracy Assessment for 3D-VIRTUAL Reconstruction in Cultural Heritage Using Low-Cost Photogrammetry: Surveying of the "santa MARÍA Azogue" Church's Front

NASA Astrophysics Data System (ADS)

Robleda Prieto, G.; Pérez Ramos, A.

2015-02-01

Sometimes it could be difficult to represent "on paper" an architectural idea, a solution, a detail or a newly created element, depending on the complexity what it want be conveyed through its graphical representation but it may be even harder to represent the existing reality. (a building, a detail,...), at least with an acceptable degree of definition and accuracy. As a solution to this hypothetical problem, this paper try to show a methodology to collect measure data by combining different methods or techniques, to obtain the characteristic geometry of architectonic elements, especially in those highly decorated and/or complex geometry, as well as to assess the accuracy of the results obtained, but in an accuracy level enough and not very expensive costs. In addition, we can obtain a 3D recovery model that allows us a strong support, beyond point clouds obtained through another more expensive methods as using laser scanner, to obtain orthoimages. This methodology was used in the study case of the 3D-virtual reconstruction of a main medieval church façade because of the geometrical complexity in many elements as the existing main doorway with archivolts and many details, as well as the rose window located above it so it's inaccessible due to the height.

Extending rule-based methods to model molecular geometry and 3D model resolution.

PubMed

Hoard, Brittany; Jacobson, Bruna; Manavi, Kasra; Tapia, Lydia

2016-08-01

Computational modeling is an important tool for the study of complex biochemical processes associated with cell signaling networks. However, it is challenging to simulate processes that involve hundreds of large molecules due to the high computational cost of such simulations. Rule-based modeling is a method that can be used to simulate these processes with reasonably low computational cost, but traditional rule-based modeling approaches do not include details of molecular geometry. The incorporation of geometry into biochemical models can more accurately capture details of these processes, and may lead to insights into how geometry affects the products that form. Furthermore, geometric rule-based modeling can be used to complement other computational methods that explicitly represent molecular geometry in order to quantify binding site accessibility and steric effects. We propose a novel implementation of rule-based modeling that encodes details of molecular geometry into the rules and binding rates. We demonstrate how rules are constructed according to the molecular curvature. We then perform a study of antigen-antibody aggregation using our proposed method. We simulate the binding of antibody complexes to binding regions of the shrimp allergen Pen a 1 using a previously developed 3D rigid-body Monte Carlo simulation, and we analyze the aggregate sizes. Then, using our novel approach, we optimize a rule-based model according to the geometry of the Pen a 1 molecule and the data from the Monte Carlo simulation. We use the distances between the binding regions of Pen a 1 to optimize the rules and binding rates. We perform this procedure for multiple conformations of Pen a 1 and analyze the impact of conformation and resolution on the optimal rule-based model. We find that the optimized rule-based models provide information about the average steric hindrance between binding regions and the probability that antibodies will bind to these regions. These optimized models quantify the variation in aggregate size that results from differences in molecular geometry and from model resolution.

Mono and binuclear ruthenium(II) complexes containing 5-chlorothiophene-2-carboxylic acid ligands: Spectroscopic analysis and computational studies

NASA Astrophysics Data System (ADS)

Swarnalatha, Kalaiyar; Kamalesu, Subramaniam; Subramanian, Ramasamy

2016-11-01

New Ruthenium complexes I, II and III were synthesized using 5-chlorothiophene-2-carboxylic acid (5TPC), as ligand and the complexes were characterized by elemental analysis, FT-IR, 1H, 13C NMR, and mass spectroscopic techniques. Photophysical and electrochemical studies were carried out and the structures of the synthesized complex were optimized using density functional theory (DFT). The molecular geometry, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) energies and Mulliken atomic charges of the molecules are determined at the B3LYP method and standard 6-311++G (d,p) basis set starting from optimized geometry. They possess excellent stabilities and their thermal decomposition temperatures are 185 °C, 180 °C and 200 °C respectively, indicating that the metal complexes are suitable for the fabrication processes of optoelectronic devices.

Five novel lanthanide complexes with 2-chloroquinoline-4-carboxylic acid and 1,10-phenanthroline: Crystal structures, molecular spectra, thermal properties and bacteriostatic activities

NASA Astrophysics Data System (ADS)

Wang, Ye; Jin, Cheng-Wei; He, Shu-Mei; Ren, Ning; Zhang, Jian-Jun

2016-12-01

Five novel lanthanide complexes [Ln2(2-ClQL)6(phen)2(H2O)2]·2H2O (Ln = Pr(1), Sm(2), Eu(3), Ho(4), Er(5)); 2-ClQL: 2-chloroquinoline-4-carboxylate; phen: 1,10-phenanthroline; were synthesized by conventional solution method at room temperature and characterized via elemental analysis, powder x-ray diffraction, Infrared spectroscopy and Raman spectrometry. The results indicate that complexes 1-5 are isostructural, and each Ln3+ ion is eight-coordinated adopting a distorted square antiprismatic molecular geometry. Binuclear complex 1 are stitched together via hydrogen bonding interactions to form 1D chains, and further to form 2D sheets by the π-π interactions. Luminescence investigation reveals that complex 3 displays strong red emission. TG/DTG-FTIR, reveal the thermal decomposition processes and products of title complexes. The bacteriostatic activities of the complexes were evaluated against Candida albicans, Escherichia coli, and Staphylococcus aureus.

Direct-write 3D printing of NdFeB bonded magnets

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

Compton, Brett Gibson; Kemp, James William; Novikov, Timofei V.

We report a method to fabricate Nd-Fe-B bonded magnets of complex shape via extrusion-based additive manufacturing (AM), also known as 3D-printing. We have successfully formulated a 3D-printable epoxy-based ink for direct-write AM with anisotropic MQA NdFeB magnet particles that can be deposited at room temperature. The new feedstocks contain up to 40 vol.% MQA anisotropic Nd-Fe-B magnet particles, and they are shown to remain uniformly dispersed in the thermoset matrix throughout the deposition process. Ring, bar, and horseshoe-type 3D magnet structures were printed and cured in air at 100°C without degrading the magnetic properties. Lastly, this study provides a newmore » pathway for fabricating Nd-Fe-B bonded magnets with complex geometry at low temperature, and presents new opportunities for fabricating multifunctional hybrid structures and devices.« less

Direct-write 3D printing of NdFeB bonded magnets

DOE PAGES

Compton, Brett Gibson; Kemp, James William; Novikov, Timofei V.; ...

2016-08-17

We report a method to fabricate Nd-Fe-B bonded magnets of complex shape via extrusion-based additive manufacturing (AM), also known as 3D-printing. We have successfully formulated a 3D-printable epoxy-based ink for direct-write AM with anisotropic MQA NdFeB magnet particles that can be deposited at room temperature. The new feedstocks contain up to 40 vol.% MQA anisotropic Nd-Fe-B magnet particles, and they are shown to remain uniformly dispersed in the thermoset matrix throughout the deposition process. Ring, bar, and horseshoe-type 3D magnet structures were printed and cured in air at 100°C without degrading the magnetic properties. Lastly, this study provides a newmore » pathway for fabricating Nd-Fe-B bonded magnets with complex geometry at low temperature, and presents new opportunities for fabricating multifunctional hybrid structures and devices.« less

Main Features of a 3d GIS for a Monumental Complex with AN Historical-Cultural Relevance

NASA Astrophysics Data System (ADS)

Scianna, A.; La Guardia, M.

2017-05-01

The last achievements of technologies in geomatics especially in survey and restitution of 3D models (UAV/drones and laser scanner technologies) generated new procedures and higher standards of quality in representation of archaeological sites. Together with Geomatics, the recent development of Information and Communication Technologies (ICT) strongly contribute to document and the Cultural Heritage (CH). The representation and documentation of CH using these new technologies has became necessary in order to satisfy different needs: - for restorers in order to acquire a deep knowledge of the cultural good and to define possible strategies of restoration; - for the conservation of information, allowing to preserve the 3D geometry of the monumental complex with the integration of descriptions about architectural elements; - for touristic aims, giving the opportunity of sharing CH information on web, allowing users to visit and explore, in a virtual way, monumental complexes, acquiring information details about architectural elements or the history of monumental complex. Looking through these new scenarios, the development of a 3D Geographic Information System (GIS) applied to a cultural good could be, today, an added value of fundamental importance for full description and data management of monumental complexes. In this work, the main features necessary for the correct construction of a 3D GIS of a monumental complex will be analyzed, with a particular focus on the possibilities for creating a standardized procedure to follow.

Complex Structures in Sediments Overlying Sinkholes: 3D-GPR and Azimuthal Resistivity Imaging

NASA Astrophysics Data System (ADS)

Kruse, S.; Kiflu, H. G.; Ammar, A. I., Sr.; Karashay, P., III; Marshall, A. M.; McNiff, C. M.

2014-12-01

3D GPR surveys in the covered karst terrain of west-central Florida, USA, reveal surprising geometries of surficial sediments. Several meters of surficial sands overlie progressively more clay-rich sediments, which in turn overlie weathered limestone. The top of a clay-rich horizon produces an exceptionally clear GPR reflector visible from depths between 0.5 and ~8 meters. On length scales of 10-20 meters, the geometry of this horizon as it drapes over underlying weathered limestone suggests that depressions are not conical, but instead more complex troughs that surround domed stratigraphic highs. Azimuthal semi-variograms of the clay horizon depth show greatest correlation in directions that are aligned with the direction of elevated resistivities at depths to 10-14 meters. One possible interpretation is that dissolution in underlying limestone is concentrated in elongated zones rather than in columnar or spherical voids. Elongated sand-filled depressions in the clay layer produce azimuthal resistivity highs in the direction of the elongation. This direction in turn corresponds to the major axis of depressions in the clay-rich GPR reflecting horizon. Groundwater recharge in this area is concentrated into conduits that breach the clay-rich units that overlie the limestone aquifer. This study suggests that the conduits themselves may be elongated features rather than cylindrical in form. Recharge flow paths may be more complex than previously recognized. The high-resolution GPR images require 3D surveys with 250 MHz and 500 MHz antennas, with 10-cm line spacings, careful corrections for antenna positions and 3D migrations of the data.

Comparison of Space Shuttle Hot Gas Manifold analysis to air flow data

NASA Technical Reports Server (NTRS)

Mcconnaughey, P. K.

1988-01-01

This paper summarizes several recent analyses of the Space Shuttle Main Engine Hot Gas Manifold and compares predicted flow environments to air flow data. Codes used in these analyses include INS3D, PAGE, PHOENICS, and VAST. Both laminar (Re = 250, M = 0.30) and turbulent (Re = 1.9 million, M = 0.30) results are discussed, with the latter being compared to data for system losses, outer wall static pressures, and manifold exit Mach number profiles. Comparison of predicted results for the turbulent case to air flow data shows that the analysis using INS3D predicted system losses within 1 percent error, while the PHOENICS, PAGE, and VAST codes erred by 31, 35, and 47 percent, respectively. The INS3D, PHOENICS, and PAGE codes did a reasonable job of predicting outer wall static pressure, while the PHOENICS code predicted exit Mach number profiles with acceptable accuracy. INS3D was approximately an order of magnitude more efficient than the other codes in terms of code speed and memory requirements. In general, it is seen that complex internal flows in manifold-like geometries can be predicted with a limited degree of confidence, and further development is necessary to improve both efficiency and accuracy of codes if they are to be used as design tools for complex three-dimensional geometries.

Patterned corneal collagen crosslinking for astigmatism: Computational modeling study

PubMed Central

Seven, Ibrahim; Roy, Abhijit Sinha; Dupps, William J.

2014-01-01

PURPOSE To test the hypothesis that spatially selective corneal stromal stiffening can alter corneal astigmatism and assess the effects of treatment orientation, pattern, and material model complexity in computational models using patient-specific geometries. SETTING Cornea and Refractive Surgery Service, Academic Eye Institute, Cleveland, Ohio, USA. DESIGN Computational modeling study. METHODS Three-dimensional corneal geometries from 10 patients with corneal astigmatism were exported from a clinical tomography system (Pentacam). Corneoscleral finite element models of each eye were generated. Four candidate treatment patterns were simulated, and the effects of treatment orientation and magnitude of stiffening on anterior curvature and aberrations were studied. The effect of material model complexity on simulated outcomes was also assessed. RESULTS Pretreatment anterior corneal astigmatism ranged from 1.22 to 3.92 diopters (D) in a series that included regular and irregular astigmatic patterns. All simulated treatment patterns oriented on the flat axis resulted in mean reductions in corneal astigmatism and depended on the pattern geometry. The linear bow-tie pattern produced a greater mean reduction in astigmatism (1.08 D ± 0.13 [SD]; range 0.74 to 1.23 D) than other patterns tested under an assumed 2-times increase in corneal stiffness, and it had a nonlinear relationship to the degree of stiffening. The mean astigmatic effect did not change significantly with a fiber- or depth-dependent model, but it did affect the coupling ratio. CONCLUSIONS In silico simulations based on patient-specific geometries suggest that clinically significant reductions in astigmatism are possible with patterned collagen crosslinking. Effect magnitude was dependent on patient-specific geometry, effective stiffening pattern, and treatment orientation. PMID:24767795

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

Wu, Jing-Yun, E-mail: jyunwu@ncnu.edu.tw; Tsai, Chi-Jou; Chang, Ching-Yun

A Zn(II)−salicylaldimine complex [Zn(L{sup salpyca})(H{sub 2}O)]{sub n} (1, where H{sub 2}L{sup salpyca}=4-hydroxy-3-(((pyridin-2-yl)methylimino)methyl)benzoic acid), with a one-dimensional (1D) chain structure, has been successfully converted to a discrete Ni(II)−salicylaldimine complex [Ni(L{sup salpyca})(H{sub 2}O){sub 3}] (2) and an infinite Cu(II)−salicylaldimine complex ([Cu(L{sup salpyca})]·3H{sub 2}O){sub n} (3) through a metal-ion exchange induced structural transformation process. However, such processes do not worked by Mn(II) and Co(II) ions. Solid-state structure analyses reveal that complexes 1–3 form comparable coordinative or supramolecular zigzag chains running along the crystallographic [201] direction. In addition, replacing Zn(II) ion by Ni(II) and Cu(II) ions caused changes in coordination environment and sphere ofmore » metal centers, from a 5-coordinate intermediate geometry of square pyramidal and trigonal bipyramidal in 1 to a 6-coordinate octahedral geometry in 2, and to a 4-coordiante square planar geometry in 3. This study shows that metal-ion exchange serves as a very efficient way of forming new coordination complexes that may not be obtained through direct synthesis. - Graphical abstract: A Zn(II)−salicylaldimine zigzag chain has been successfully converted to a Ni(II)−salicylaldimine supramolecular zigzag chain and a Cu(II)−salicylaldimine coordinative zigzag chain through metal-ion exchange induced structural transformations, which is not achieved by Mn(II) and Co(II) ions.« less

Spontaneous wrinkling in azlactone-based functional polymer thin films in 2D and 3D geometries for guided nanopatterning

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

Ramanathan, Muruganathan; Lokitz, Bradley S.; Messman, Jamie M.

We report a simple, one step process for developing wrinkling patterns in azlactone-based polymer thin films and brushes in 2D and 3D surfaces. The polymer used in this work wrinkles spontaneously upon deposition and solidification on a substrate without applying any external strain to the substrate, with the mode of deposition defining the direction of the wrinkles. Wrinkle formation is shown to occur on a variety of substrates over large areas. We also find that a very thin brush-like layer of an azlactone-containing block copolymer also exhibits wrinkled topology. Given the spontaneity and versatility of wrinkle formation, we further demonstratemore » two proofs-of-concept, i) that these periodic wrinkled structures are not limited to planar surfaces, but are also developed in complex geometries including tubes, cones and other 3D structures; and ii) that this one-step wrinkling process can be used to guide the deposition of metal nanoparticles and quantum dots, creating a periodic, nanopatterned film.« less

4D Printed Actuators with Soft-Robotic Functions.

PubMed

López-Valdeolivas, María; Liu, Danqing; Broer, Dick Jan; Sánchez-Somolinos, Carlos

2018-03-01

Soft matter elements undergoing programed, reversible shape change can contribute to fundamental advance in areas such as optics, medicine, microfluidics, and robotics. Crosslinked liquid crystalline polymers have demonstrated huge potential to implement soft responsive elements; however, the complexity and size of the actuators are limited by the current dominant thin-film geometry processing toolbox. Using 3D printing, stimuli-responsive liquid crystalline elastomeric structures are created here. The printing process prescribes a reversible shape-morphing behavior, offering a new paradigm for active polymer system preparation. The additive character of this technology also leads to unprecedented geometries, complex functions, and sizes beyond those of typical thin-films. The fundamental concepts and devices presented therefore overcome the current limitations of actuation energy available from thin-films, thereby narrowing the gap between materials and practical applications. © 2017 The Authors. Published by WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Performance evaluation of GPU parallelization, space-time adaptive algorithms, and their combination for simulating cardiac electrophysiology.

PubMed

Sachetto Oliveira, Rafael; Martins Rocha, Bernardo; Burgarelli, Denise; Meira, Wagner; Constantinides, Christakis; Weber Dos Santos, Rodrigo

2018-02-01

The use of computer models as a tool for the study and understanding of the complex phenomena of cardiac electrophysiology has attained increased importance nowadays. At the same time, the increased complexity of the biophysical processes translates into complex computational and mathematical models. To speed up cardiac simulations and to allow more precise and realistic uses, 2 different techniques have been traditionally exploited: parallel computing and sophisticated numerical methods. In this work, we combine a modern parallel computing technique based on multicore and graphics processing units (GPUs) and a sophisticated numerical method based on a new space-time adaptive algorithm. We evaluate each technique alone and in different combinations: multicore and GPU, multicore and GPU and space adaptivity, multicore and GPU and space adaptivity and time adaptivity. All the techniques and combinations were evaluated under different scenarios: 3D simulations on slabs, 3D simulations on a ventricular mouse mesh, ie, complex geometry, sinus-rhythm, and arrhythmic conditions. Our results suggest that multicore and GPU accelerate the simulations by an approximate factor of 33×, whereas the speedups attained by the space-time adaptive algorithms were approximately 48. Nevertheless, by combining all the techniques, we obtained speedups that ranged between 165 and 498. The tested methods were able to reduce the execution time of a simulation by more than 498× for a complex cellular model in a slab geometry and by 165× in a realistic heart geometry simulating spiral waves. The proposed methods will allow faster and more realistic simulations in a feasible time with no significant loss of accuracy. Copyright © 2017 John Wiley & Sons, Ltd.

Sampling-Based Coverage Path Planning for Complex 3D Structures

DTIC Science & Technology

2012-09-01

one such task, in which a single robot must sweep its end effector over the entirety of a known workspace. For two-dimensional environments, optimal...structures. First, we introduce a new algorithm for planning feasible coverage paths. It is more computationally efficient in problems of complex geometry...iteratively shortens and smooths a feasible coverage path; robot configurations are adjusted without violating any coverage con- straints. Third, we propose

Solution of nonlinear flow equations for complex aerodynamic shapes

NASA Technical Reports Server (NTRS)

Djomehri, M. Jahed

1992-01-01

Solution-adaptive CFD codes based on unstructured methods for 3-D complex geometries in subsonic to supersonic regimes were investigated, and the computed solution data were analyzed in conjunction with experimental data obtained from wind tunnel measurements in order to assess and validate the predictability of the code. Specifically, the FELISA code was assessed and improved in cooperation with NASA Langley and Imperial College, Swansea, U.K.

Super Cooled Large Droplet Analysis of Several Geometries Using LEWICE3D Version 3

NASA Technical Reports Server (NTRS)

Bidwell, Colin S.

2011-01-01

Super Cooled Large Droplet (SLD) collection efficiency calculations were performed for several geometries using the LEWICE3D Version 3 software. The computations were performed using the NASA Glenn Research Center SLD splashing model which has been incorporated into the LEWICE3D Version 3 software. Comparisons to experiment were made where available. The geometries included two straight wings, a swept 64A008 wing tip, two high lift geometries, and the generic commercial transport DLR-F4 wing body configuration. In general the LEWICE3D Version 3 computations compared well with the 2D LEWICE 3.2.2 results and with experimental data where available.

DFT and TD-DFT computation of charge transfer complex between o-phenylenediamine and 3,5-dinitrosalicylic acid

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

Afroz, Ziya; Zulkarnain,; Ahmad, Afaq, E-mail: afaqahmad3@gmail.com

2016-05-23

DFT and TD-DFT studies of o-phenylenediamine (PDA), 3,5-dinitrosalicylic acid (DNSA) and their charge transfer complex have been carried out at B3LYP/6-311G(d,p) level of theory. Molecular geometry and various other molecular properties like natural atomic charges, ionization potential, electron affinity, band gap, natural bond orbital (NBO) and frontier molecular analysis have been presented at same level of theory. Frontier molecular orbital and natural bond orbital analysis show the charge delocalization from PDA to DNSA.

3D-printed gelatin scaffolds of differing pore geometry modulate hepatocyte function and gene expression.

PubMed

Lewis, Phillip L; Green, Richard M; Shah, Ramille N

2018-03-15

Three dimensional (3D) printing is highly amenable to the fabrication of tissue-engineered organs of a repetitive microstructure such as the liver. The creation of uniform and geometrically repetitive tissue scaffolds can also allow for the control over cellular aggregation and nutrient diffusion. However, the effect of differing geometries, while controlling for pore size, has yet to be investigated in the context of hepatocyte function. In this study, we show the ability to precisely control pore geometry of 3D-printed gelatin scaffolds. An undifferentiated hepatocyte cell line (HUH7) demonstrated high viability and proliferation when seeded on 3D-printed scaffolds of two different geometries. However, hepatocyte specific functions (albumin secretion, CYP activity, and bile transport) increases in more interconnected 3D-printed gelatin cultures compared to a less interconnected geometry and to 2D controls. Additionally, we also illustrate the disparity between gene expression and protein function in simple 2D culture modes, and that recreation of a physiologically mimetic 3D environment is necessary to induce both expression and function of cultured hepatocytes. Three dimensional (3D) printing provides tissue engineers the ability spatially pattern cells and materials in precise geometries, however the biological effects of scaffold geometry on soft tissues such as the liver have not been rigorously investigated. In this manuscript, we describe a method to 3D print gelatin into well-defined repetitive geometries that show clear differences in biological effects on seeded hepatocytes. We show that a relatively simple and widely used biomaterial, such as gelatin, can significantly modulate biological processes when fabricated into specific 3D geometries. Furthermore, this study expands upon past research into hepatocyte aggregation by demonstrating how it can be manipulated to enhance protein function, and how function and expression may not precisely correlate in 2D models. Copyright © 2018 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

How much does geometry of seismic sources matter in tsunami modeling? A sensitivity analysis for the Calabrian subduction interface

NASA Astrophysics Data System (ADS)

Tonini, R.; Maesano, F. E.; Tiberti, M. M.; Romano, F.; Scala, A.; Lorito, S.; Volpe, M.; Basili, R.

2017-12-01

The geometry of seismogenic sources could be one of the most important factors concurring to control the generation and the propagation of earthquake-generated tsunamis and their effects on the coasts. Since the majority of potentially tsunamigenic earthquakes occur offshore, the corresponding faults are generally poorly constrained and, consequently, their geometry is often oversimplified as a planar fault. The rupture area of mega-thrust earthquakes in subduction zones, where most of the greatest tsunamis have occurred, extends for tens to hundreds of kilometers both down dip and along strike, and generally deviates from the planar geometry. Therefore, the larger the earthquake size is, the weaker the planar fault assumption become. In this work, we present a sensitivity analysis aimed to explore the effects on modeled tsunamis generated by seismic sources with different degrees of geometric complexities. We focused on the Calabrian subduction zone, located in the Mediterranean Sea, which is characterized by the convergence between the African and European plates, with rates of up to 5 mm/yr. This subduction zone has been considered to have generated some past large earthquakes and tsunamis, despite it shows only in-slab significant seismic activity below 40 km depth and no relevant seismicity in the shallower portion of the interface. Our analysis is performed by defining and modeling an exhaustive set of tsunami scenarios located in the Calabrian subduction and using different models of the subduction interface with increasing geometrical complexity, from a planar surface to a highly detailed 3D surface. The latter was obtained from the interpretation of a dense network of seismic reflection profiles coupled with the analysis of the seismicity distribution. The more relevant effects due to the inclusion of 3D complexities in the seismic source geometry are finally highlighted in terms of the resulting tsunami impact.

a Chiral Tag Study of the Absolute Configuration of Camphor

NASA Astrophysics Data System (ADS)

Pratt, David; Evangelisti, Luca; Smart, Taylor; Holdren, Martin S.; Mayer, Kevin J.; West, Channing; Pate, Brooks

2017-06-01

The chiral tagging method for rotational spectroscopy uses an established approach in chiral analysis of creating a complex with an enantiopure tag so that enantiomers of the molecule of interest are converted to diastereomer complexes. Since the diastereomers have distinct structure, they give distinguishable rotational spectra. Camphor was chosen as an example for the chiral tag method because it has spectral properties that could pose challenges to the use of three wave mixing rotational spectroscopy to establish absolute configuration. Specifically, one of the dipole moment components of camphor is small making three wave mixing measurements challenging and placing high accuracy requirements on computational chemistry for calculating the dipole moment direction in the principal axis system. The chiral tag measurements of camphor used the hydrogen bond donor 3-butyn-2-ol. Quantum chemistry calculations using the B3LYP-D3BJ method and the def2TZVP basis set identified 7 low energy isomers of the chiral complex. The two lowest energy complexes of the homochiral and heterochiral complexes are observed in a measurement using racemic tag. Absolute configuration is confirmed by the use of an enantiopure tag sample. Spectra with ^{13}C-sensitivity were acquired so that the carbon substitution structure of the complex could be obtained to provide a structure of camphor with correct stereochemistry. The chiral tag complex spectra can also be used to estimate the enantiomeric excess of the sample and analysis of the broadband spectrum indicates that the sample enantiopurity is higher than 99.5%. The structure of the complex is analyzed to determine the extent of geometry modification that occurs upon formation of the complex. These results show that initial isomer searches with fixed geometries will be accurate. The reduction in computation time from fixed geometry assumptions will be discussed.

Computational Aerodynamic Analysis of Three-Dimensional Ice Shapes on a NACA 23012 Airfoil

NASA Technical Reports Server (NTRS)

Jun, GaRam; Oliden, Daniel; Potapczuk, Mark G.; Tsao, Jen-Ching

2014-01-01

The present study identifies a process for performing computational fluid dynamic calculations of the flow over full three-dimensional (3D) representations of complex ice shapes deposited on aircraft surfaces. Rime and glaze icing geometries formed on a NACA23012 airfoil were obtained during testing in the NASA Glenn Research Centers Icing Research Tunnel (IRT). The ice shape geometries were scanned as a cloud of data points using a 3D laser scanner. The data point clouds were meshed using Geomagic software to create highly accurate models of the ice surface. The surface data was imported into Pointwise grid generation software to create the CFD surface and volume grids. It was determined that generating grids in Pointwise for complex 3D icing geometries was possible using various techniques that depended on the ice shape. Computations of the flow fields over these ice shapes were performed using the NASA National Combustion Code (NCC). Results for a rime ice shape for angle of attack conditions ranging from 0 to 10 degrees and for freestream Mach numbers of 0.10 and 0.18 are presented. For validation of the computational results, comparisons were made to test results from rapid-prototype models of the selected ice accretion shapes, obtained from a separate study in a subsonic wind tunnel at the University of Illinois at Urbana-Champaign. The computational and experimental results were compared for values of pressure coefficient and lift. Initial results show fairly good agreement for rime ice accretion simulations across the range of conditions examined. The glaze ice results are promising but require some further examination.

Computational Aerodynamic Analysis of Three-Dimensional Ice Shapes on a NACA 23012 Airfoil

NASA Technical Reports Server (NTRS)

Jun, Garam; Oliden, Daniel; Potapczuk, Mark G.; Tsao, Jen-Ching

2014-01-01

The present study identifies a process for performing computational fluid dynamic calculations of the flow over full three-dimensional (3D) representations of complex ice shapes deposited on aircraft surfaces. Rime and glaze icing geometries formed on a NACA23012 airfoil were obtained during testing in the NASA Glenn Research Center's Icing Research Tunnel (IRT). The ice shape geometries were scanned as a cloud of data points using a 3D laser scanner. The data point clouds were meshed using Geomagic software to create highly accurate models of the ice surface. The surface data was imported into Pointwise grid generation software to create the CFD surface and volume grids. It was determined that generating grids in Pointwise for complex 3D icing geometries was possible using various techniques that depended on the ice shape. Computations of the flow fields over these ice shapes were performed using the NASA National Combustion Code (NCC). Results for a rime ice shape for angle of attack conditions ranging from 0 to 10 degrees and for freestream Mach numbers of 0.10 and 0.18 are presented. For validation of the computational results, comparisons were made to test results from rapid-prototype models of the selected ice accretion shapes, obtained from a separate study in a subsonic wind tunnel at the University of Illinois at Urbana-Champaign. The computational and experimental results were compared for values of pressure coefficient and lift. Initial results show fairly good agreement for rime ice accretion simulations across the range of conditions examined. The glaze ice results are promising but require some further examination.

An assessment of a 3D EPID-based dosimetry system using conventional two- and three-dimensional detectors for VMAT.

PubMed

Stevens, S; Dvorak, P; Spevacek, V; Pilarova, K; Bray-Parry, M; Gesner, J; Richmond, A

2018-01-01

To provide a 3D dosimetric evaluation of a commercial portal dosimetry system using 2D/3D detectors under ideal conditions using VMAT. A 2D ion chamber array, radiochromic film and gel dosimeter were utilised to provide a dosimetric evaluation of transit phantom and pre-treatment 'fluence' EPID back-projected dose distributions for a standard VMAT plan. In-house 2D and 3D gamma methods compared pass statistics relative to each dosimeter and TPS dose distributions. Fluence mode and transit EPID dose distributions back-projected onto phantom geometry produced 2D gamma pass rates in excess of 97% relative to other tested detectors and exported TPS dose planes when a 3%, 3 mm global gamma criterion was applied. Use of a gel dosimeter within a glass vial allowed comparison of measured 3D dose distributions versus EPID 3D dose and TPS calculated distributions. 3D gamma comparisons between modalities at 3%, 3 mm gave pass rates in excess of 92%. Use of fluence mode was indicative of transit results under ideal conditions with slightly reduced dose definition. 3D EPID back projected dose distributions were validated against detectors in both 2D and 3D. Cross validation of transit dose delivered to a patient is limited due to reasons of practicality and the tests presented are recommended as a guideline for 3D EPID dosimetry commissioning; allowing direct comparison between detector, TPS, fluence and transit modes. The results indicate achievable gamma scores for a complex VMAT plan in a homogenous phantom geometry and contributes to growing experience of 3D EPID dosimetry. Copyright © 2017 Associazione Italiana di Fisica Medica. Published by Elsevier Ltd. All rights reserved.

3D visualization of sheath folds in Ancient Roman marble wall coverings from Ephesos, Turkey

NASA Astrophysics Data System (ADS)

Wex, Sebastian; Passchier, Cees W.; de Kemp, Eric A.; İlhan, Sinan

2014-10-01

Archaeological excavations and restoration of a palatial Roman housing complex in Ephesos, Turkey yielded 40 wall-decorating plates of folded mylonitic marble (Cipollino verde), derived from the internal Hellenides near Karystos, Greece. Cipollino verde was commonly used for decoration purposes in Roman buildings. The plates were serial-sectioned from a single quarried block of 1,25 m3 and provided a research opportunity for detailed reconstruction of the 3D geometry of meterscale folds in mylonitized marble. A GOCAD model is used to visualize the internal fold structures of the marble, comprising curtain folds and multilayered sheath folds. The sheath folds are unusual in that they have their intermediate axis normal to the parent layering. This agrees with regional tectonic studies, which suggest that Cipollino verde structures formed by local constrictional non-coaxial flow. Sheath fold cross-section geometry, exposed on the surface of a plate or outcrop, is found to be independent of the intersection angle of the fold structure with the studied plane. Consequently, a single surface cannot be used as an indicator of the three-dimensional geometry of transected sheath folds.

Mozambican Student-Teachers' Perceptions of Developing Their Understanding of Teaching Spatially Dependent Geometry

ERIC Educational Resources Information Center

Dinis da Costa, Daniel

2014-01-01

This article presents student-teachers' perceptions of spatial 3D-descriptive geometry education in Mozambique. To interpret a 3D object through 2D projections and vice-versa requires spatial abilities that are deemed crucial for learning in any spatially dependent discipline such as 3D-descriptive geometry, engineering and technical-vocational…

Imaging the complex geometry of a magma reservoir using FEM-based linear inverse modeling of InSAR data: application to Rabaul Caldera, Papua New Guinea

NASA Astrophysics Data System (ADS)

Ronchin, Erika; Masterlark, Timothy; Dawson, John; Saunders, Steve; Martì Molist, Joan

2017-06-01

We test an innovative inversion scheme using Green's functions from an array of pressure sources embedded in finite-element method (FEM) models to image, without assuming an a-priori geometry, the composite and complex shape of a volcano deformation source. We invert interferometric synthetic aperture radar (InSAR) data to estimate the pressurization and shape of the magma reservoir of Rabaul caldera, Papua New Guinea. The results image the extended shallow magmatic system responsible for a broad and long-term subsidence of the caldera between 2007 February and 2010 December. Elastic FEM solutions are integrated into the regularized linear inversion of InSAR data of volcano surface displacements in order to obtain a 3-D image of the source of deformation. The Green's function matrix is constructed from a library of forward line-of-sight displacement solutions for a grid of cubic elementary deformation sources. Each source is sequentially generated by removing the corresponding cubic elements from a common meshed domain and simulating the injection of a fluid mass flux into the cavity, which results in a pressurization and volumetric change of the fluid-filled cavity. The use of a single mesh for the generation of all FEM models avoids the computationally expensive process of non-linear inversion and remeshing a variable geometry domain. Without assuming an a-priori source geometry other than the configuration of the 3-D grid that generates the library of Green's functions, the geodetic data dictate the geometry of the magma reservoir as a 3-D distribution of pressure (or flux of magma) within the source array. The inversion of InSAR data of Rabaul caldera shows a distribution of interconnected sources forming an amorphous, shallow magmatic system elongated under two opposite sides of the caldera. The marginal areas at the sides of the imaged magmatic system are the possible feeding reservoirs of the ongoing Tavurvur volcano eruption of andesitic products on the east side and of the past Vulcan volcano eruptions of more evolved materials on the west side. The interconnection and spatial distributions of sources correspond to the petrography of the volcanic products described in the literature and to the dynamics of the single and twin eruptions that characterize the caldera. The ability to image the complex geometry of deformation sources in both space and time can improve our ability to monitor active volcanoes, widen our understanding of the dynamics of active volcanic systems and improve the predictions of eruptions.

An Incompressible, Depth-Averaged Lattice Boltzmann Method for Liquid Flow in Microfluidic Devices with Variable Aperture

DOE PAGES

Laleian, Artin; Valocchi, Albert J.; Werth, Charles J.

2015-11-24

Two-dimensional (2D) pore-scale models have successfully simulated microfluidic experiments of aqueous-phase flow with mixing-controlled reactions in devices with small aperture. A standard 2D model is not generally appropriate when the presence of mineral precipitate or biomass creates complex and irregular three-dimensional (3D) pore geometries. We modify the 2D lattice Boltzmann method (LBM) to incorporate viscous drag from the top and bottom microfluidic device (micromodel) surfaces, typically excluded in a 2D model. Viscous drag from these surfaces can be approximated by uniformly scaling a steady-state 2D velocity field at low Reynolds number. We demonstrate increased accuracy by approximating the viscous dragmore » with an analytically-derived body force which assumes a local parabolic velocity profile across the micromodel depth. Accuracy of the generated 2D velocity field and simulation permeability have not been evaluated in geometries with variable aperture. We obtain permeabilities within approximately 10% error and accurate streamlines from the proposed 2D method relative to results obtained from 3D simulations. Additionally, the proposed method requires a CPU run time approximately 40 times less than a standard 3D method, representing a significant computational benefit for permeability calculations.« less

"Handling" seismic hazard: 3D printing of California Faults

NASA Astrophysics Data System (ADS)

Kyriakopoulos, C.; Potter, M.; Richards-Dinger, K. B.

2017-12-01

As earth scientists, we face the challenge of how to explain and represent our work and achievements to the general public. Nowadays, this problem is partially alleviated by the use of modern visualization tools such as advanced scientific software (Paraview.org), high resolution monitors, elaborate video simulations, and even 3D Virtual Reality goggles. However, the ability to manipulate and examine a physical object in 3D is still an important tool to connect better with the public. For that reason, we are presenting a scaled 3D printed version of the complex network of earthquake faults active in California based on that used by the Uniform California Earthquake Rupture Forecast 3 (UCERF3) (Field et al., 2013). We start from the fault geometry in the UCERF3.1 deformation model files. These files contain information such as the coordinates of the surface traces of the faults, dip angle, and depth extent. The fault specified in the above files are triangulated at 1km resolution and exported as a facet (.fac) file. The facet file is later imported into the Trelis 15.1 mesh generator (csimsoft.com). We use Trelis to perform the following three operations: First, we scale down the model so that 100 mm corresponds to 100km. Second, we "thicken" the walls of the faults; wall thickness of at least 1mm is necessary in 3D printing. We thicken fault geometry by 1mm on each side of the faults for a total of 2mm thickness. Third, we break down the model into parts that will fit the printing bed size ( 25 x 20mm). Finally, each part is exported in stereolithography format (.stl). For our project, we are using the 3D printing facility within the Creat'R Lab in the UC Riverside Orbach Science Library. The 3D printer is a MakerBot Replicator Desktop, 5th Generation. The resolution of print is 0.2mm (Standard quality). The printing material is the MakerBot PLA Filament, 1.75 mm diameter, large Spool, green. The most complex part of the display model requires approximately 17 hours to print. After assembly, the length of the display is 1.4m. From our initial effort in printing and handling of the 3D printed faults, we conclude that a physical, 3D-printed model is very efficient in eliminating common misconceptions that nonscientists have about earthquake faults, particularly their geometry, extension and orientation in space.

A comparative study of bio-inspired protective scales using 3D printing and mechanical testing.

PubMed

Martini, Roberto; Balit, Yanis; Barthelat, Francois

2017-06-01

Flexible natural armors from fish, alligators or armadillo are attracting an increasing amount of attention for their unique combinations of hardness, flexibility and light weight. The extreme contrast of stiffness between hard scales and surrounding soft tissues gives rise to unusual and attractive mechanisms, which now serve as models for the design of bio-inspired armors. Despite this growing interest, there is little guideline for the choice of materials, optimum thickness, size, shape and arrangement for the protective scales. In this work, we explore how the geometry and arrangement of hard scales can be tailored to promote scale-scale interactions. We use 3D printing to fabricate arrays of scales with increasingly complex geometries and arrangements, from simple squares with no overlap to complex ganoid-scales with overlaps and interlocking features. We performed puncture tests and flexural tests on each of the 3D printed materials, and we report the puncture resistance - compliance characteristics of each design on an Ashby chart. The interactions between the scales can significantly increase the resistance to puncture, and these interactions can be maximized by tuning the geometry and arrangement of the scales. Interestingly, the designs that offer the best combinations of puncture resistance and flexural compliance are similar to the geometry and arrangement of natural teleost and ganoid scales, which suggests that natural evolution has shaped these systems to maximize flexible protection. This study yields new insights into the mechanisms of natural dermal armor, and also suggests new designs for personal protective systems. Flexible natural armors from fishes, alligators or armadillos are attracting an increasing amount of attention for their unique and attractive combinations of hardness, flexibility and low weight. Despite a growing interest in bio-inspired flexible protection, there is still little guideline for the choice of materials, optimum thickness, size, shape and arrangement of the protective scales. In this work, we explore how the geometry and arrangement of hard scales affect puncture resistance and flexural compliance, using 3D printing and mechanical testing. Our main finding is that the performance of the scaled skin in terms of puncture resistance can be significantly improved by slight changes in their geometry and arrangement. Our results also suggest that natural evolution has shaped scaled skins to maximize flexible protection. This study yields new insights into the mechanics of natural dermal armors, and also suggests new designs for personal protective systems. Copyright © 2017 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

An interactive local flattening operator to support digital investigations on artwork surfaces.

PubMed

Pietroni, Nico; Massimiliano, Corsini; Cignoni, Paolo; Scopigno, Roberto

2011-12-01

Analyzing either high-frequency shape detail or any other 2D fields (scalar or vector) embedded over a 3D geometry is a complex task, since detaching the detail from the overall shape can be tricky. An alternative approach is to move to the 2D space, resolving shape reasoning to easier image processing techniques. In this paper we propose a novel framework for the analysis of 2D information distributed over 3D geometry, based on a locally smooth parametrization technique that allows us to treat local 3D data in terms of image content. The proposed approach has been implemented as a sketch-based system that allows to design with a few gestures a set of (possibly overlapping) parameterizations of rectangular portions of the surface. We demonstrate that, due to the locality of the parametrization, the distortion is under an acceptable threshold, while discontinuities can be avoided since the parametrized geometry is always homeomorphic to a disk. We show the effectiveness of the proposed technique to solve specific Cultural Heritage (CH) tasks: the analysis of chisel marks over the surface of a unfinished sculpture and the local comparison of multiple photographs mapped over the surface of an artwork. For this very difficult task, we believe that our framework and the corresponding tool are the first steps toward a computer-based shape reasoning system, able to support CH scholars with a medium they are more used to. © 2011 IEEE

Theoretical investigation, biological evaluation and VEGFR2 kinase studies of metal(II) complexes derived from hydrotris(methimazolyl)borate.

PubMed

Jayakumar, S; Mahendiran, D; Srinivasan, T; Mohanraj, G; Kalilur Rahiman, A

2016-02-01

The reaction of soft tripodal scorpionate ligand, sodium hydrotris(methimazolyl)borate with M(ClO4)2·6H2O [MMn(II), Ni(II), Cu(II) or Zn(II)] in methanol leads to the cleavage of B-N bond followed by the formation of complexes of the type [M(MeimzH)4](ClO4)2·H2O (1-4), where MeimzH=methimazole. All the complexes were fully characterized by spectro-analytical techniques. The molecular structure of the zinc(II) complex (4) was determined by X-ray crystallography, which supports the observed deboronation reaction in the scorpionate ligand with tetrahedral geometry around zinc(II) ion. The electronic spectra of complexes suggested tetrahedral geometry for manganese(II) and nickel(II) complexes, and square-planar geometry for copper(II) complex. Frontier molecular orbital analysis (HOMO-LUMO) was carried out by B3LYP/6-31G(d) to understand the charge transfer occurring in the molecules. All the complexes exhibit significant antimicrobial activity against Gram (-ve) and Gram (+ve) bacterial as well as fungal strains, which are quite comparable to standard drugs streptomycin and clotrimazole. The copper(II) complex (3) showed excellent free radical scavenging activity against DPPH in all concentration with IC50 value of 30μg/mL, when compared to the other complexes. In the molecular docking studies, all the complexes showed hydrophobic, π-π and hydrogen bonding interactions with BSA. The cytotoxic activity of the complexes against human hepatocellular liver carcinoma (HepG2) cells was assessed by MTT assay, which showed exponential responses toward increasing concentration of complexes. Copyright © 2015 Elsevier B.V. All rights reserved.

Procedural 3d Modelling for Traditional Settlements. The Case Study of Central Zagori

NASA Astrophysics Data System (ADS)

Kitsakis, D.; Tsiliakou, E.; Labropoulos, T.; Dimopoulou, E.

2017-02-01

Over the last decades 3D modelling has been a fast growing field in Geographic Information Science, extensively applied in various domains including reconstruction and visualization of cultural heritage, especially monuments and traditional settlements. Technological advances in computer graphics, allow for modelling of complex 3D objects achieving high precision and accuracy. Procedural modelling is an effective tool and a relatively novel method, based on algorithmic modelling concept. It is utilized for the generation of accurate 3D models and composite facade textures from sets of rules which are called Computer Generated Architecture grammars (CGA grammars), defining the objects' detailed geometry, rather than altering or editing the model manually. In this paper, procedural modelling tools have been exploited to generate the 3D model of a traditional settlement in the region of Central Zagori in Greece. The detailed geometries of 3D models derived from the application of shape grammars on selected footprints, and the process resulted in a final 3D model, optimally describing the built environment of Central Zagori, in three levels of Detail (LoD). The final 3D scene was exported and published as 3D web-scene which can be viewed with 3D CityEngine viewer, giving a walkthrough the whole model, same as in virtual reality or game environments. This research work addresses issues regarding textures' precision, LoD for 3D objects and interactive visualization within one 3D scene, as well as the effectiveness of large scale modelling, along with the benefits and drawbacks that derive from procedural modelling techniques in the field of cultural heritage and more specifically on 3D modelling of traditional settlements.

3D printed optical phantoms and deep tissue imaging for in vivo applications including oral surgery

NASA Astrophysics Data System (ADS)

Bentz, Brian Z.; Costas, Alfonso; Gaind, Vaibhav; Garcia, Jose M.; Webb, Kevin J.

2017-03-01

Progress in developing optical imaging for biomedical applications requires customizable and often complex objects known as "phantoms" for testing, evaluation, and calibration. This work demonstrates that 3D printing is an ideal method for fabricating such objects, allowing intricate inhomogeneities to be placed at exact locations in complex or anatomically realistic geometries, a process that is difficult or impossible using molds. We show printed mouse phantoms we have fabricated for developing deep tissue fluorescence imaging methods, and measurements of both their optical and mechanical properties. Additionally, we present a printed phantom of the human mouth that we use to develop an artery localization method to assist in oral surgery.

NeuroTessMesh: A Tool for the Generation and Visualization of Neuron Meshes and Adaptive On-the-Fly Refinement

PubMed Central

Garcia-Cantero, Juan J.; Brito, Juan P.; Mata, Susana; Bayona, Sofia; Pastor, Luis

2017-01-01

Gaining a better understanding of the human brain continues to be one of the greatest challenges for science, largely because of the overwhelming complexity of the brain and the difficulty of analyzing the features and behavior of dense neural networks. Regarding analysis, 3D visualization has proven to be a useful tool for the evaluation of complex systems. However, the large number of neurons in non-trivial circuits, together with their intricate geometry, makes the visualization of a neuronal scenario an extremely challenging computational problem. Previous work in this area dealt with the generation of 3D polygonal meshes that approximated the cells’ overall anatomy but did not attempt to deal with the extremely high storage and computational cost required to manage a complex scene. This paper presents NeuroTessMesh, a tool specifically designed to cope with many of the problems associated with the visualization of neural circuits that are comprised of large numbers of cells. In addition, this method facilitates the recovery and visualization of the 3D geometry of cells included in databases, such as NeuroMorpho, and provides the tools needed to approximate missing information such as the soma’s morphology. This method takes as its only input the available compact, yet incomplete, morphological tracings of the cells as acquired by neuroscientists. It uses a multiresolution approach that combines an initial, coarse mesh generation with subsequent on-the-fly adaptive mesh refinement stages using tessellation shaders. For the coarse mesh generation, a novel approach, based on the Finite Element Method, allows approximation of the 3D shape of the soma from its incomplete description. Subsequently, the adaptive refinement process performed in the graphic card generates meshes that provide good visual quality geometries at a reasonable computational cost, both in terms of memory and rendering time. All the described techniques have been integrated into NeuroTessMesh, available to the scientific community, to generate, visualize, and save the adaptive resolution meshes. PMID:28690511

Direct laser writing of auxetic structures: present capabilities and challenges

NASA Astrophysics Data System (ADS)

Hengsbach, Stefan; Díaz Lantada, Andrés

2014-08-01

Auxetic materials (or metamaterials) are those with a negative Poisson ratio (NPR) and that display the unexpected property of lateral expansion when stretched, as well as an equal and opposing densification when compressed. Such geometries are being progressively employed in the development of novel products, especially in the fields of intelligent expandable actuators, shape morphing structures and minimally invasive implantable devices. Although several micromanufacturing technologies have already been applied to the development of auxetic geometries and devices, additional precision is needed to take full advantage of their special mechanical properties. In this study we present a very promising approach for the development of auxetic metamaterials and devices based on the use of direct laser writing. The process stands out for its precision and complex three-dimensional (3D) geometries attainable without the need of supporting structures. To our knowledge it represents one of the first examples of the application of this technology to the manufacture of auxetic geometries and mechanical metamaterials, with details even more remarkable than those shown in very recent studies, almost reaching the current limit of this additive manufacturing technology. We have used some special 3D auxetic designs whose remarkable NPR has been previously highlighted.

Dinuclear metallacycles with single M-O(H)-M bridges [M = Fe(II), Co(II), Ni(II), Cu(II)]: effects of large bridging angles on structure and antiferromagnetic superexchange interactions.

PubMed

Reger, Daniel L; Pascui, Andrea E; Foley, Elizabeth A; Smith, Mark D; Jezierska, Julia; Ozarowski, Andrew

2014-02-17

The reactions of M(ClO4)2·xH2O and the ditopic ligands m-bis[bis(1-pyrazolyl)methyl]benzene (Lm) or m-bis[bis(3,5-dimethyl-1-pyrazolyl)methyl]benzene (Lm*) in the presence of triethylamine lead to the formation of monohydroxide-bridged, dinuclear metallacycles of the formula [M2(μ-OH)(μ-Lm)2](ClO4)3 (M = Fe(II), Co(II), Cu(II)) or [M2(μ-OH)(μ-Lm*)2](ClO4)3 (M = Co(II), Ni(II), Cu(II)). With the exception of the complexes where the ligand is Lm and the metal is copper(II), all of these complexes have distorted trigonal bipyramidal geometry around the metal centers and unusual linear (Lm*) or nearly linear (Lm) M-O-M angles. For the two solvates of [Cu2(μ-OH)(μ-Lm)2](ClO4)3, the Cu-O-Cu angles are significantly bent and the geometry about the metal is distorted square pyramidal. All of the copper(II) complexes have structural distortions expected for the pseudo-Jahn-Teller effect. The two cobalt(II) complexes show moderate antiferromagnetic coupling, -J = 48-56 cm(-1), whereas the copper(II) complexes show very strong antiferromagnetic coupling, -J = 555-808 cm(-1). The largest coupling is observed for [Cu2(μ-OH)(μ-Lm*)2](ClO4)3, the complex with a Cu-O-Cu angle of 180°, such that the exchange interaction is transmitted through the dz(2) and the oxygen s and px orbitals. The interaction decreases, but it is still significant, as the Cu-O-Cu angle decreases and the character of the metal orbital becomes increasingly d(x(2)-y(2)). These intermediate geometries and magnetic interactions lead to spin Hamiltonian parameters for the copper(II) complexes in the EPR spectra that have large E/D ratios and one g matrix component very close to 2. Density functional theory calculations were performed using the hybrid B3LYP functional in association with the TZVPP basis set, resulting in reasonable agreement with the experiments.

Mononuclear nickel (II) and copper (II) coordination complexes supported by bispicen ligand derivatives: Experimental and computational studies

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

Singh, Nirupama; Niklas, Jens; Poluektov, Oleg

2017-01-01

The synthesis, characterization and density functional theory calculations of mononuclear Ni and Cu complexes supported by the N,N’-Dimethyl-N,N’-bis-(pyridine-2-ylmethyl)-1,2-diaminoethane ligand and its derivatives are reported. The complexes were characterized by X-ray crystallography as well as by UV-visible absorption spectroscopy and EPR spectroscopy. The solid state structure of these coordination complexes revealed that the geometry of the complex depended on the identity of the metal center. Solution phase characterization data are in accord with the solid phase structure, indicating minimal structural changes in solution. Optical spectroscopy revealed that all of the complexes exhibit color owing to d-d transition bands in the visiblemore » region. Magnetic parameters obtained from EPR spectroscopy with other structural data suggest that the Ni(II) complexes are in pseudo-octahedral geometry and Cu(II) complexes are in a distorted square pyramidal geometry. In order to understand in detail how ligand sterics and electronics affect complex topology detailed computational studies were performed. The series of complexes reported in this article will add significant value in the field of coordination chemistry as Ni(II) and Cu(II) complexes supported by tetradentate pyridyl based ligands are rather scarce.« less

Modeling of weld bead geometry for rapid manufacturing by robotic GMAW

NASA Astrophysics Data System (ADS)

Yang, Tao; Xiong, Jun; Chen, Hui; Chen, Yong

2015-03-01

Weld-based rapid prototyping (RP) has shown great promises for fabricating 3D complex parts. During the layered deposition of forming metallic parts with robotic gas metal arc welding, the geometry of a single weld bead has an important influence on surface finish quality, layer thickness and dimensional accuracy of the deposited layer. In order to obtain accurate, predictable and controllable bead geometry, it is essential to understand the relationships between the process variables with the bead geometry (bead width, bead height and ratio of bead width to bead height). This paper highlights an experimental study carried out to develop mathematical models to predict deposited bead geometry through the quadratic general rotary unitized design. The adequacy and significance of the models were verified via the analysis of variance. Complicated cause-effect relationships between the process parameters and the bead geometry were revealed. Results show that the developed models can be applied to predict the desired bead geometry with great accuracy in layered deposition with accordance to the slicing process of RP.

Synthesis, crystal structure and investigation of mononuclear copper(II) and zinc(II) complexes of a new carboxylate rich tripodal ligand and their interaction with carbohydrates in alkaline aqueous solution

PubMed Central

Stewart, Christopher D.; Pedraza, Mayra; Arman, Hadi; Fan, Hua-Jun; Schilling, Eduardo Luiz; Szpoganicz, Bruno; Musie, Ghezai T.

2016-01-01

A new carboxylate rich asymmetric tripodal ligand, N-[2-carboxybenzomethyl]-N-[carboxymethyl]-β-alanine (H3camb), and its di-copper(II), (NH4)2[1]2, and di-zinc(II), ((CH3)4 N)2[2]2, complexes have been synthesized as carbohydrate binding models in aqueous solutions. The ligand and complexes have been fully characterized using several techniques, including single crystal X-ray diffraction. The interactions of (NH4)2[1]2 and ((CH3)4 N)2[2]2 with D-glucose, D-mannose, D-xylose and xylitol in aqueous alkaline media were investigated using UV–Vis and 13C-NMR spectroscopic techniques, respectively. The molar conductance, NMR and ESI–MS studies indicate that the complexes dissociate in solution to produce the respective complex anions, 1− and 2−. Complexes 1− and 2− showed chelating ability towards the naturally abundant and biologically relevant sugars, D-glucose, D-mannose, D-xylose, and xylitol. The complex ions bind to one molar equivalent of the sugars, even in the presence of stoichiometric excess of the substrates, in solution. Experimentally obtained spectroscopic data and computational results suggest that the substrates bind to the metal center in a bidentate fashion. Apparent binding constant values, pKapp, between the complexes and the substrates were determined and a specific mode of substrate binding is proposed. The pKapp and relativistic density functional theory (DFT) calculated Gibbs free energy values indicate that D-mannose displayed the strongest interaction with the complexes. Syntheses, characterizations, detailed substrate binding studies using spectroscopic techniques, single crystal X-ray diffraction and geometry optimizations of the complex-substrates with DFT calculations are also reported. PMID:25969174

Programming While Construction of Engineering 3D Models of Complex Geometry

NASA Astrophysics Data System (ADS)

Kheyfets, A. L.

2017-11-01

The capabilities of geometrically accurate computational 3D models construction with the use of programming are presented. The construction of models of an architectural arch and a glo-boid worm gear is considered as an example. The models are designed in the AutoCAD pack-age. Three programs of construction are given. The first program is for designing a multi-section architectural arch. The control of the arch’s geometry by impacting its main parameters is shown. The second program is for designing and studying the working surface of a globoid gear’s worm. The article shows how to make the animation for this surface’s formation. The third program is for formation of a worm gear cavity surface. The cavity formation dynamics is studied. The programs are written in the AutoLisp programming language. The program texts are provided.

PIV Measurement of Wall Shear Stress and Flow Structures within an Intracranial Aneurysm Model

NASA Astrophysics Data System (ADS)

Chow, Ricky; Sparrow, Eph; Campbell, Gary; Divani, Afshin; Sheng, Jian

2012-11-01

The formation and rupture of an intracranial aneurysm (IA) is a debilitating and often lethal event. Geometric features of the aneurysm bulb and upstream artery, such as bulb size, bulb shape, and curvature of the artery, are two groups of factors that define the flow and stresses within an IA. Abnormal flow stresses are related to rupture. This presentation discusses the development of a quasi-3D PIV technique and its application in various glass models at Re = 275 and 550 to experimentally assess at a preliminary level the impact of geometry and flow rate. Some conclusions are to be drawn linking geometry of the flow domain to rupture risk. The extracted results also serve as the baseline case and as a precursor to a companion presentation by the authors discussing the impact of flow diverters, a new class of medical devices. The PIV experiments were performed in a fully index-matched flow facility, allowing for unobstructed observations over complex geometry. A reconstruction and analysis method was devised to obtain 3D mean wall stress distributions and flow fields. The quasi 3D measurements were reconstructed from orthogonal planes encompassing the entire glass model, spaced 0.4mm apart. Wall shear stresses were evaluated from the near-wall flow viscous stresses.

Emulsion Inks for 3D Printing of High Porosity Materials.

PubMed

Sears, Nicholas A; Dhavalikar, Prachi S; Cosgriff-Hernandez, Elizabeth M

2016-08-01

Photocurable emulsion inks for use with solid freeform fabrication (SFF) to generate constructs with hierarchical porosity are presented. A high internal phase emulsion (HIPE) templating technique was utilized to prepare water-in-oil emulsions from a hydrophobic photopolymer, surfactant, and water. These HIPEs displayed strong shear thinning behavior that permitted layer-by-layer deposition into complex shapes and adequately high viscosity at low shear for shape retention after extrusion. Each layer was actively polymerized with an ultraviolet cure-on-dispense (CoD) technique and compositions with sufficient viscosity were able to produce tall, complex scaffolds with an internal lattice structure and microscale porosity. Evaluation of the rheological and cure properties indicated that the viscosity and cure rate both played an important role in print fidelity. These 3D printed polyHIPE constructs benefit from the tunable pore structure of emulsion templated material and the designed architecture of 3D printing. As such, these emulsion inks can be used to create ultra high porosity constructs with complex geometries and internal lattice structures not possible with traditional manufacturing techniques. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Implementation of Advanced Two Equation Turbulence Models in the USM3D Unstructured Flow Solver

NASA Technical Reports Server (NTRS)

Wang, Qun-Zhen; Massey, Steven J.; Abdol-Hamid, Khaled S.

2000-01-01

USM3D is a widely-used unstructured flow solver for simulating inviscid and viscous flows over complex geometries. The current version (version 5.0) of USM3D, however, does not have advanced turbulence models to accurately simulate complicated flow. We have implemented two modified versions of the original Jones and Launder k-epsilon "two-equation" turbulence model and the Girimaji algebraic Reynolds stress model in USM3D. Tests have been conducted for three flat plate boundary layer cases, a RAE2822 airfoil and an ONERA M6 wing. The results are compared with those from direct numerical simulation, empirical formulae, theoretical results, and the existing Spalart-Allmaras one-equation model.

Cascading gauge theory on dS4 and String Theory landscape

NASA Astrophysics Data System (ADS)

Buchel, Alex; Galante, Damián A.

2014-06-01

Placing anti-D3 branes at the tip of the conifold in Klebanov-Strassler geometry provides a generic way of constructing meta-stable de Sitter (dS) vacua in String Theory. A local geometry of such vacua exhibit gravitational solutions with a D3 charge measured at the tip opposite to the asymptotic charge. We discuss a restrictive set of such geometries, where anti-D3 branes are smeared at the tip. Such geometries represent holographic dual of cascading gauge theory in dS4 with or without chiral symmetry breaking. We find that in the phase with unbroken chiral symmetry the D3 charge at the tip is always positive. Furthermore, this charge is zero in the phase with spontaneously broken chiral symmetry. We show that the effective potential of the chirally symmetric phase is lower than that in the symmetry broken phase, i.e., there is no spontaneous chiral symmetry breaking for cascading gauge theory in dS4. The positivity of the D3 brane charge in smooth de-Sitter deformed conifold geometries with fluxes presents difficulties in uplifting AdS vacua to dS ones in String Theory via smeared anti-D3 branes. First, turning on fluxes on Calabi-Yau compactifications of type IIB string theory produces highly warped geometry with stabilized complex structure (but not Kähler) moduli of the compactification [3]; Next, including non-perturbative effects (which are under control given the unbroken supersymmetry), one obtains anti-de Sitter (AdS4) vacua with all moduli fixed; Finally, one uses anti-D3 branes of type IIB string theory to uplift AdS4 to de Sitter (dS4) vacua. As the last step of the construction completely breaks supersymmetry, it is much less controlled. In fact, in [4-7] it was argued that putting anti-D3 branes at the tip of the Klebanov-Strassler (KS) [8] geometry (as done in KKLT construction) leads to a naked singularity. Whether or not the resulting singularity is physical is subject to debates. When M4=dS4 and the chiral symmetry is unbroken, the D3 brane charge at the tip of the conifold is always positive, as long as ln H2Λ2/P2g0 ⩾-0.4. When M4=dS4 and the chiral symmetry is broken, the D3 brane charge at the tip of the conifold is always zero; we managed to construct geometries of this type for ln H2Λ2/P2g0⩾-0.03. Comparing effective potential of the gauge theory in broken Veffb and unbroken Veffs phases we establish that in all cases, when we can construct the phase with spontaneously broken chiral symmetry, Veffb>Veffs, when ln H2Λ2/P2g0⩾-0.03, i.e., spontaneous symmetry breaking does not happen for given values of the gauge theory parameters. To put these parameters in perspective, note that the (first-order) confinement/deconfinement and chiral symmetry breaking phase transition in cascading gauge theory plasma occurs at temperature T such that [16] ln Tdeconfinement,χSB2Λ2/P2g0=0.2571(2), and the (first-order) chiral symmetry breaking in cascading gauge theory on S3 occurs for compactification scale μ3≡ℓ3-1 such that [21] ln μ3,χSB2Λ2/P2g0=0.4309(8). When M4=R×S3 and the chiral symmetry is unbroken, the D3 brane charge at the tip of the conifold is negative when ln μ32Λ2/P2g0 μ, and the D3 brane charge at the tip of the conifold in broken phase is zero, the charge in the ground state is in fact zero whenever μ3⩽μ. Furthermore, chirally symmetric states of cascading gauge theory on S3 develop symmetry breaking tachyonic instabilities at μ (below the first order chiral symmetry breaking scale μ) ln μ3,tachyon2Λ2/P2g0=0.3297(3) which is again above μ.Our results represented here, together with those reported in [10], point that the singularity of smeared anti-D3 branes at the tip of the conifold is unphysical: had it been otherwise, we should have been able to implement an infrared cutoff in the geometry with a D3 brane charge measured at the cutoff being negative. The role of the cutoff is played by the temperature (as discussed in [10]), by the compactification scale (when M4=R×S3), or by the Hubble scale (when M4=dS4). Interesting, we find that the D3 brane charge can become negative when the KT throat geometry is S3 deformed; however this occurs in the regime where this phase is unstable both via the first order phase transition and the tachyon condensation to S3 deformed KS throat geometry - the latter geometry has zero D3 brane charge at the tip. All this raises questions about construction of generic de Sitter vacua in String Theory [2].We stress, however, that our analysis does not definitely exclude local non-singular supergravity description of de Sitter vacua in String Theory. The issue stems from the anti-D3 brane “smearing approximation” used. Early discussion of the relevant smearing approximation appeared in [6,9]. There, the authors carefully analyzed non-supersymmetric deformations of KS geometry, invariant under the SU(2)×SU(2) global symmetry of the latter. They further identified a class of perturbations that is being sources by anti-D3 branes, placed at the tip of the conifold, and then computed the leading-order backreaction of those perturbations on KS geometry. Insistence on preserving the SU(2)×SU(2) global symmetry is a smearing approximation - from the brane perspective it implies that anti-D3 branes are uniformly distributed (uniformly smeared) over the transverse compact five-dimensional manifold. Our discussion here shares the same smearing approximation as in [6,9], but extends the analysis to the full (rather than leading-order) backreaction. Smearing approximation is a practical tool enabling the analysis of the complicated cascading geometries involved. However, it must be questioned: it is not clear that non-supersymmetric uniform distribution along T directions of anti-D3 branes is stable against ‘clumping’. While it is highly desirable to lift this approximation, it is very difficult to do this in practice: one is forced to analyze a coupled nonlinear system of partial differential equations, rather than ordinary differential equations. We feel that until fully localized anti-D3 brane analysis in cascading geometries are performed, the singularity question of local supergravity description of de Sitter vacua in String Theory will remain open.

OSIRIS - an object-oriented parallel 3D PIC code for modeling laser and particle beam-plasma interaction

NASA Astrophysics Data System (ADS)

Hemker, Roy

1999-11-01

The advances in computational speed make it now possible to do full 3D PIC simulations of laser plasma and beam plasma interactions, but at the same time the increased complexity of these problems makes it necessary to apply modern approaches like object oriented programming to the development of simulation codes. We report here on our progress in developing an object oriented parallel 3D PIC code using Fortran 90. In its current state the code contains algorithms for 1D, 2D, and 3D simulations in cartesian coordinates and for 2D cylindrically-symmetric geometry. For all of these algorithms the code allows for a moving simulation window and arbitrary domain decomposition for any number of dimensions. Recent 3D simulation results on the propagation of intense laser and electron beams through plasmas will be presented.

Fold-Thrust mapping using photogrammetry in Western Champsaur basin, SE France

NASA Astrophysics Data System (ADS)

Totake, Y.; Butler, R.; Bond, C. E.

2016-12-01

There is an increasing demand for high-resolution geometric data for outcropping geological structures - not only to test models for their formation and evolution but also to create synthetic seismic visualisations for comparison with subsurface data. High-resolution 3D scenes reconstructed by modern photogrammetry offer an efficient toolbox for such work. When integrated with direct field measurements and observations, these products can be used to build geological interpretations and models. Photogrammetric techniques using standard equipment are ideally suited to working in the high mountain terrain that commonly offers the best outcrops, as all equipment is readily portable and, in the absence of cloud-cover, not restricted to the meteorological and legal restrictions that can affect some airborne approaches. The workflows and approaches for generating geological models utilising such photogrammetry techniques are the focus of our contribution. Our case study comes from SE France where early Alpine fore-deep sediments have been deformed into arrays of fold-thrust complexes. Over 1500m vertical relief provides excellent outcrop control with surrounding hillsides providing vantage points for ground-based photogrammetry. We collected over 9,400 photographs across the fold-thrust array using a handheld digital camera from 133 ground locations that were individually georeferenced. We processed the photographic images within the software PhotoScan-Pro to build 3D landscape scenes. The built photogrammetric models were then imported into the software Move, along with field measurements, to map faults and sedimentary layers and to produce geological cross sections and 3D geological surfaces. Polylines of sediment beds and faults traced on our photogrammetry models allow interpretation of a pseudo-3D geometry of the deformation structures, and enable prediction of dips and strikes from inaccessible field areas, to map the complex geometries of the thrust faults and deformed strata in detail. The resultant structural geometry of the thrust zones delivers an exceptional analogue to inaccessible subsurface fold-thrust structures which are often challenging to obtain a clear seismic image.

Accuracy of 1D microvascular flow models in the limit of low Reynolds numbers.

PubMed

Pindera, Maciej Z; Ding, Hui; Athavale, Mahesh M; Chen, Zhijian

2009-05-01

We describe results of numerical simulations of steady flows in tubes with branch bifurcations using fully 3D and reduced 1D geometries. The intent is to delineate the range of validity of reduced models used for simulations of flows in microcapillary networks, as a function of the flow Reynolds number Re. Results from model problems indicate that for Re less than 1 and possibly as high as 10, vasculatures may be represented by strictly 1D Poiseuille flow geometries with flow variation in the axial dimensions only. In that range flow rate predictions in the different branches generated by 1D and 3D models differ by a constant factor, independent of Re. When the cross-sectional areas of the branches are constant these differences are generally small and appear to stem from an uncertainty of how the individual branch lengths are defined. This uncertainty can be accounted for by a simple geometrical correction. For non-constant cross-sections the differences can be much more significant. If additional corrections for the presence of branch junctions and flow area variations are not taken into account in 1D models of complex vasculatures, the resultant flow predictions should be interpreted with caution.

2D/3D image charge for modeling field emission

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

Jensen, Kevin L.; Shiffler, Donald A.; Harris, John R.

Analytic image charge approximations exist for planar and spherical metal surfaces but approximations for more complex geometries, such as the conical and wirelike structures characteristic of field emitters, are lacking. Such models are the basis for the evaluation of Schottky lowering factors in equations for current density. The development of a multidimensional image charge approximation, useful for a general thermal-field emission equation used in space charge studies, is given and based on an analytical model using a prolate spheroidal geometry. A description of how the model may be adapted to be used with a line charge model appropriate for carbonmore » nanotube and carbon fiber field emitters is discussed. [http://dx.doi.org/10.1116/1.4968007]« less

2D/3D image charge for modeling field emission

DOE PAGES

Jensen, Kevin L.; Shiffler, Donald A.; Harris, John R.; ...

2017-03-01

Analytic image charge approximations exist for planar and spherical metal surfaces but approximations for more complex geometries, such as the conical and wirelike structures characteristic of field emitters, are lacking. Such models are the basis for the evaluation of Schottky lowering factors in equations for current density. The development of a multidimensional image charge approximation, useful for a general thermal-field emission equation used in space charge studies, is given and based on an analytical model using a prolate spheroidal geometry. A description of how the model may be adapted to be used with a line charge model appropriate for carbonmore » nanotube and carbon fiber field emitters is discussed. [http://dx.doi.org/10.1116/1.4968007]« less

Lanthanide complex coordination polyhedron geometry prediction accuracies of ab initio effective core potential calculations.

PubMed

Freire, Ricardo O; Rocha, Gerd B; Simas, Alfredo M

2006-03-01

lanthanide coordination compounds efficiently and accurately is central for the design of new ligands capable of forming stable and highly luminescent complexes. Accordingly, we present in this paper a report on the capability of various ab initio effective core potential calculations in reproducing the coordination polyhedron geometries of lanthanide complexes. Starting with all combinations of HF, B3LYP and MP2(Full) with STO-3G, 3-21G, 6-31G, 6-31G* and 6-31+G basis sets for [Eu(H2O)9]3+ and closing with more manageable calculations for the larger complexes, we computed the fully predicted ab initio geometries for a total of 80 calculations on 52 complexes of Sm(III), Eu(III), Gd(III), Tb(III), Dy(III), Ho(III), Er(III) and Tm(III), the largest containing 164 atoms. Our results indicate that RHF/STO-3G/ECP appears to be the most efficient model chemistry in terms of coordination polyhedron crystallographic geometry predictions from isolated lanthanide complex ion calculations. Moreover, both augmenting the basis set and/or including electron correlation generally enlarged the deviations and aggravated the quality of the predicted coordination polyhedron crystallographic geometry. Our results further indicate that Cosentino et al.'s suggestion of using RHF/3-21G/ECP geometries appears to be indeed a more robust, but not necessarily, more accurate recommendation to be adopted for the general lanthanide complex case. [Figure: see text].

3D printing PLA and silicone elastomer structures with sugar solution support material

NASA Astrophysics Data System (ADS)

Hamidi, Armita; Jain, Shrenik; Tadesse, Yonas

2017-04-01

3D printing technology has been used for rapid prototyping since 1980's and is still developing in a way that can be used for customized products with complex design and miniature features. Among all the available 3D printing techniques, Fused Deposition Modeling (FDM) is one of the most widely used technologies because of its capability to build different structures by employing various materials. However, complexity of parts made by FDM is greatly limited by restriction of using support materials. Support materials are often used in FDM for several complex geometries such as fully suspended shapes, overhanging surfaces and hollow features. This paper describes an approach to 3D print a structure using silicone elastomer and polylactide fiber (PLA) by employing a novel support material that is soluble in water. This support material is melted sugar which can easily be prepared at a low cost. Sugar is a carbohydrate, which is found naturally in plants such as sugarcane and sugar beets; therefore, it is completely organic and eco-friendly. As another advantage, the time for removing this material from the part is considerably less than other commercially available support materials and it can be removed easily by warm water without leaving any trace. Experiments were done using an inexpensive desktop 3D printer to fabricate complex structures for use in soft robots. The results envision that further development of this system would contribute to a method of fabrication of complex parts with lower cost yet high quality.

Combined magnetic vector-scalar potential finite element computation of 3D magnetic field and performance of modified Lundell alternators in Space Station applications. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Wang, Ren H.

1991-01-01

A method of combined use of magnetic vector potential (MVP) based finite element (FE) formulations and magnetic scalar potential (MSP) based FE formulations for computation of three-dimensional (3D) magnetostatic fields is developed. This combined MVP-MSP 3D-FE method leads to considerable reduction by nearly a factor of 3 in the number of unknowns in comparison to the number of unknowns which must be computed in global MVP based FE solutions. This method allows one to incorporate portions of iron cores sandwiched in between coils (conductors) in current-carrying regions. Thus, it greatly simplifies the geometries of current carrying regions (in comparison with the exclusive MSP based methods) in electric machinery applications. A unique feature of this approach is that the global MSP solution is single valued in nature, that is, no branch cut is needed. This is again a superiority over the exclusive MSP based methods. A Newton-Raphson procedure with a concept of an adaptive relaxation factor was developed and successfully used in solving the 3D-FE problem with magnetic material anisotropy and nonlinearity. Accordingly, this combined MVP-MSP 3D-FE method is most suited for solution of large scale global type magnetic field computations in rotating electric machinery with very complex magnetic circuit geometries, as well as nonlinear and anisotropic material properties.

Transfer zones in listric normal fault systems

NASA Astrophysics Data System (ADS)

Bose, Shamik

Listric normal faults are common in passive margin settings where sedimentary units are detached above weaker lithological units, such as evaporites or are driven by basal structural and stratigraphic discontinuities. The geometries and styles of faulting vary with the types of detachment and form landward and basinward dipping fault systems. Complex transfer zones therefore develop along the terminations of adjacent faults where deformation is accommodated by secondary faults, often below seismic resolution. The rollover geometry and secondary faults within the hanging wall of the major faults also vary with the styles of faulting and contribute to the complexity of the transfer zones. This study tries to understand the controlling factors for the formation of the different styles of listric normal faults and the different transfer zones formed within them, by using analog clay experimental models. Detailed analyses with respect to fault orientation, density and connectivity have been performed on the experiments in order to gather insights on the structural controls and the resulting geometries. A new high resolution 3D laser scanning technology has been introduced to scan the surfaces of the clay experiments for accurate measurements and 3D visualizations. Numerous examples from the Gulf of Mexico have been included to demonstrate and geometrically compare the observations in experiments and real structures. A salt cored convergent transfer zone from the South Timbalier Block 54, offshore Louisiana has been analyzed in detail to understand the evolutionary history of the region, which helps in deciphering the kinematic growth of similar structures in the Gulf of Mexico. The dissertation is divided into three chapters, written in a journal article format, that deal with three different aspects in understanding the listric normal fault systems and the transfer zones so formed. The first chapter involves clay experimental models to understand the fault patterns in divergent and convergent transfer zones. Flat base plate setups have been used to build different configurations that would lead to approaching, normal offset and overlapping faults geometries. The results have been analyzed with respect to fault orientation, density, connectivity and 3D geometry from photographs taken from the three free surfaces and laser scans of the top surface of the clay cake respectively. The second chapter looks into the 3D structural analysis of the South Timbalier Block 54, offshore Louisiana in the Gulf of Mexico with the help of a 3D seismic dataset and associated well tops and velocity data donated by ExxonMobil Corporation. This study involves seismic interpretation techniques, velocity modeling, cross section restoration of a series of seismic lines and 3D subsurface modeling using depth converted seismic horizons, well tops and balanced cross sections. The third chapter deals with the clay experiments of listric normal fault systems and tries to understand the controls on geometries of fault systems with and without a ductile substrate. Sloping flat base plate setups have been used and silicone fluid underlain below the clay cake has been considered as an analog for salt. The experimental configurations have been varied with respect to three factors viz. the direction of slope with respect to extension, the termination of silicone polymer with respect to the basal discontinuities and overlap of the base plates. The analyses for the experiments have again been performed from photographs and 3D laser scans of the clay surface.

Surface-enhanced Raman scattering and DFT investigation of Eriochrome Black T metal chelating compound

NASA Astrophysics Data System (ADS)

Szabó, László; Herman, Krisztian; Leopold, Nicolae; Buzumurgă, Claudia; Chiş, Vasile

2011-06-01

The surface-enhanced Raman scattering (SERS) spectra of Eriochrome Black T (EBT) and its Cu(II), Fe(III), Mn(II) and Pb(II) complexes were recorded using a hydroxylamine reduced silver colloid. Molecular geometry optimization, molecular electrostatic potential (MEP) distribution and vibrational frequencies calculation were performed at B3LYP/6-31G(d) level of theory for the EBT molecule and its Cu(EBT), Fe(EBT) and Mn(EBT) metal complexes. Differentiation between EBT complexes of Cu(II), Fe(III), Mn(II) and Pb(II) is shown by the SERS spectral features of each complex.

MeshVoro: A Three-Dimensional Voronoi Mesh Building Tool for the TOUGH Family of Codes

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

Freeman, C. M.; Boyle, K. L.; Reagan, M.

2013-09-30

Few tools exist for creating and visualizing complex three-dimensional simulation meshes, and these have limitations that restrict their application to particular geometries and circumstances. Mesh generation needs to trend toward ever more general applications. To that end, we have developed MeshVoro, a tool that is based on the Voro (Rycroft 2009) library and is capable of generating complex threedimensional Voronoi tessellation-based (unstructured) meshes for the solution of problems of flow and transport in subsurface geologic media that are addressed by the TOUGH (Pruess et al. 1999) family of codes. MeshVoro, which includes built-in data visualization routines, is a particularly usefulmore » tool because it extends the applicability of the TOUGH family of codes by enabling the scientifically robust and relatively easy discretization of systems with challenging 3D geometries. We describe several applications of MeshVoro. We illustrate the ability of the tool to straightforwardly transform a complex geological grid into a simulation mesh that conforms to the specifications of the TOUGH family of codes. We demonstrate how MeshVoro can describe complex system geometries with a relatively small number of grid blocks, and we construct meshes for geometries that would have been practically intractable with a standard Cartesian grid approach. We also discuss the limitations and appropriate applications of this new technology.« less

Elementary reaction profile and chemical kinetics study of [C(1D)/(3P) + SiH4] with the CCSD(T) method

NASA Astrophysics Data System (ADS)

Ranka, Karnamohit; Perera, Ajith; Bartlett, Rodney J.

2017-07-01

Carbon and silicon-based molecules are omnipresent in the fields of combustion, atmospheric, semiconductor, and astronomical chemistry, among others. This paper reports the underlying elementary reactions for the [C(1D) + SiH4] and [C(3P) + SiH4] reaction profiles, optimized geometries of the intermediates, transition states (at the CCSD(T) level), RRKM and TST rate constants, and the corresponding branching ratios. Previously unreported van der Waals complex intermediates have been found for both reactions.

A 3-D chimera grid embedding technique

NASA Technical Reports Server (NTRS)

Benek, J. A.; Buning, P. G.; Steger, J. L.

1985-01-01

A three-dimensional (3-D) chimera grid-embedding technique is described. The technique simplifies the construction of computational grids about complex geometries. The method subdivides the physical domain into regions which can accommodate easily generated grids. Communication among the grids is accomplished by interpolation of the dependent variables at grid boundaries. The procedures for constructing the composite mesh and the associated data structures are described. The method is demonstrated by solution of the Euler equations for the transonic flow about a wing/body, wing/body/tail, and a configuration of three ellipsoidal bodies.

Comparison between measured turbine stage performance and the predicted performance using quasi-3D flow and boundary layer analyses

NASA Technical Reports Server (NTRS)

Boyle, R. J.; Haas, J. E.; Katsanis, T.

1984-01-01

A method for calculating turbine stage performance is described. The usefulness of the method is demonstrated by comparing measured and predicted efficiencies for nine different stages. Comparisons are made over a range of turbine pressure ratios and rotor speeds. A quasi-3D flow analysis is used to account for complex passage geometries. Boundary layer analyses are done to account for losses due to friction. Empirical loss models are used to account for incidence, secondary flow, disc windage, and clearance losses.

Magnetohydrodynamic pressure drop and flow balancing of liquid metal flow in a prototypic fusion blanket manifold

NASA Astrophysics Data System (ADS)

Rhodes, Tyler J.; Smolentsev, Sergey; Abdou, Mohamed

2018-05-01

Understanding magnetohydrodynamic (MHD) phenomena associated with the flow of electrically conducting fluids in complex geometry ducts subject to a strong magnetic field is required to effectively design liquid metal (LM) blankets for fusion reactors. Particularly, accurately predicting the 3D MHD pressure drop and flow distribution is important. To investigate these topics, we simulate a LM MHD flow through an electrically non-conducting prototypic manifold for a wide range of flow and geometry parameters using a 3D MHD solver, HyPerComp incompressible MHD solver for arbitrary geometry. The reference manifold geometry consists of a rectangular feeding duct which suddenly expands such that the duct thickness in the magnetic field direction abruptly increases by a factor rexp. Downstream of the sudden expansion, the LM is distributed into several parallel channels. As a first step in qualifying the flow, a magnitude of the curl of the induced Lorentz force was used to distinguish between inviscid, irrotational core flows and boundary and internal shear layers where inertia and/or viscous forces are important. Scaling laws have been obtained which characterize the 3D MHD pressure drop and flow balancing as a function of the flow parameters and the manifold geometry. Associated Hartmann and Reynolds numbers in the computations were ˜103 and ˜101-103, respectively, while rexp was varied from 4 to 12. An accurate model for the pressure drop was developed for the first time for inertial-electromagnetic and viscous-electromagnetic regimes based on 96 computed cases. Analysis shows that flow balance can be improved by lengthening the distance between the manifold inlet and the entrances of the parallel channels by utilizing the effect of flow transitioning to a quasi-two-dimensional state in the expansion region of the manifold.

Three-dimensional curvilinear device reconstruction from two fluoroscopic views

NASA Astrophysics Data System (ADS)

Delmas, Charlotte; Berger, Marie-Odile; Kerrien, Erwan; Riddell, Cyril; Trousset, Yves; Anxionnat, René; Bracard, Serge

2015-03-01

In interventional radiology, navigating devices under the sole guidance of fluoroscopic images inside a complex architecture of tortuous and narrow vessels like the cerebral vascular tree is a difficult task. Visualizing the device in 3D could facilitate this navigation. For curvilinear devices such as guide-wires and catheters, a 3D reconstruction may be achieved using two simultaneous fluoroscopic views, as available on a biplane acquisition system. The purpose of this paper is to present a new automatic three-dimensional curve reconstruction method that has the potential to reconstruct complex 3D curves and does not require a perfect segmentation of the endovascular device. Using epipolar geometry, our algorithm translates the point correspondence problem into a segment correspondence problem. Candidate 3D curves can be formed and evaluated independently after identifying all possible combinations of compatible 3D segments. Correspondence is then inherently solved by looking in 3D space for the most coherent curve in terms of continuity and curvature. This problem can be cast into a graph problem where the most coherent curve corresponds to the shortest path of a weighted graph. We present quantitative results of curve reconstructions performed from numerically simulated projections of tortuous 3D curves extracted from cerebral vascular trees affected with brain arteriovenous malformations as well as fluoroscopic image pairs of a guide-wire from both phantom and clinical sets. Our method was able to select the correct 3D segments in 97.5% of simulated cases thus demonstrating its ability to handle complex 3D curves and can deal with imperfect 2D segmentation.

Multiple Generations of Boudinage in a P-T Path: Insights from 3D Analysis of Amphibolite Boudins in Marble on Naxos, Greece

NASA Astrophysics Data System (ADS)

von Hagke, C.; Virgo, S.; Urai, J. L.

2016-12-01

Boudins are periodic structures in mechanically layered rocks deformed by layer parallel extension. At first sight, 2D sections of boudinaged layers are similar although 3D boudin patterns can be dramatically different. We aim to develop criteria to infer 3D strain from 2D outcrop observation of boudins. In marble quarries in the high grade complex on Naxos, Greece, we studied spectacular outcrops of amphibolite and pegmatite boudins, in combination with serial slicing of quarried blocks to reconstruct the 3D boudin structures. We identified multiple boudin generations, with early, high grade pinch and swell boudins followed by two generations of brittle shearband and torn boudins formed along the retrograde path under greenschist facies conditions. This shows how the rheological contract between marble and amphibolite changes from amphibolite to greenschist facies and suggests E-W shortening and N-S stretching in the footwall of the Naxos detachment. The later phases of boudinage interact with existing boudin geometries, producing complex structures in 3D. In 2D section the complexity is not directly apparent and reveals itself only in statistical analysis of long continuous sections. Our findings highlight the importance of 3D characterization of boudinage structures for boudin classification. The insights we gain from the analysis of multiphase boudinage structures on Naxos are the basis for quantitative boudin analysis to infer rheology, effective stress, vorticity and strain and establish a mechanics-based boudin classification scheme.

Development of a 3-D visible limiter imaging system for the HSX stellarator

NASA Astrophysics Data System (ADS)

Buelo, C.; Stephey, L.; Anderson, F. S. B.; Eisert, D.; Anderson, D. T.

2017-12-01

A visible camera diagnostic has been developed to study the Helically Symmetric eXperiment (HSX) limiter plasma interaction. A straight line view from the camera location to the limiter was not possible due to the complex 3D stellarator geometry of HSX, so it was necessary to insert a mirror/lens system into the plasma edge. A custom support structure for this optical system tailored to the HSX geometry was designed and installed. This system holds the optics tube assembly at the required angle for the desired view to both minimize system stress and facilitate robust and repeatable camera positioning. The camera system has been absolutely calibrated and using Hα and C-III filters can provide hydrogen and carbon photon fluxes, which through an S/XB coefficient can be converted into particle fluxes. The resulting measurements have been used to obtain the characteristic penetration length of hydrogen and C-III species. The hydrogen λiz value shows reasonable agreement with the value predicted by a 1D penetration length calculation.

Static Aeroelastic Analysis with an Inviscid Cartesian Method

NASA Technical Reports Server (NTRS)

Rodriguez, David L.; Aftosmis, Michael J.; Nemec, Marian; Smith, Stephen C.

2014-01-01

An embedded-boundary Cartesian-mesh flow solver is coupled with a three degree-offreedom structural model to perform static, aeroelastic analysis of complex aircraft geometries. The approach solves the complete system of aero-structural equations using a modular, loosely-coupled strategy which allows the lower-fidelity structural model to deform the highfidelity CFD model. The approach uses an open-source, 3-D discrete-geometry engine to deform a triangulated surface geometry according to the shape predicted by the structural model under the computed aerodynamic loads. The deformation scheme is capable of modeling large deflections and is applicable to the design of modern, very-flexible transport wings. The interface is modular so that aerodynamic or structural analysis methods can be easily swapped or enhanced. This extended abstract includes a brief description of the architecture, along with some preliminary validation of underlying assumptions and early results on a generic 3D transport model. The final paper will present more concrete cases and validation of the approach. Preliminary results demonstrate convergence of the complete aero-structural system and investigate the accuracy of the approximations used in the formulation of the structural model.

Solar Proton Transport within an ICRU Sphere Surrounded by a Complex Shield: Combinatorial Geometry

NASA Technical Reports Server (NTRS)

Wilson, John W.; Slaba, Tony C.; Badavi, Francis F.; Reddell, Brandon D.; Bahadori, Amir A.

2015-01-01

The 3DHZETRN code, with improved neutron and light ion (Z (is) less than 2) transport procedures, was recently developed and compared to Monte Carlo (MC) simulations using simplified spherical geometries. It was shown that 3DHZETRN agrees with the MC codes to the extent they agree with each other. In the present report, the 3DHZETRN code is extended to enable analysis in general combinatorial geometry. A more complex shielding structure with internal parts surrounding a tissue sphere is considered and compared against MC simulations. It is shown that even in the more complex geometry, 3DHZETRN agrees well with the MC codes and maintains a high degree of computational efficiency.

The Effects of 3D-Representation Instruction on Composite-Solid Surface-Area Learning for Elementary School Students

ERIC Educational Resources Information Center

Sung, Yao-Ting; Shih, Pao-Chen; Chang, Kuo-En

2015-01-01

Providing instruction on spatial geometry, specifically how to calculate the surface areas of composite solids, challenges many elementary school teachers. Determining the surface areas of composite solids involves complex calculations and advanced spatial concepts. The goals of this study were to build on students' learning processes for…

Fast, Automated, Scalable Generation of Textured 3D Models of Indoor Environments

DTIC Science & Technology

2014-12-18

expensive travel and on-site visits. Different applications require models of different complexities, both with and without furniture geometry. The...environment and to localize the system in the environment over time. The datasets shown in this paper were generated by a backpack -mounted system that uses 2D...voxel is found to intersect the line segment from a scanner to a corresponding scan point. If a laser passes through a voxel, that voxel is considered

Current progress in 3D printing for cardiovascular tissue engineering.

PubMed

Mosadegh, Bobak; Xiong, Guanglei; Dunham, Simon; Min, James K

2015-03-16

3D printing is a technology that allows the fabrication of structures with arbitrary geometries and heterogeneous material properties. The application of this technology to biological structures that match the complexity of native tissue is of great interest to researchers. This mini-review highlights the current progress of 3D printing for fabricating artificial tissues of the cardiovascular system, specifically the myocardium, heart valves, and coronary arteries. In addition, how 3D printed sensors and actuators can play a role in tissue engineering is discussed. To date, all the work with building 3D cardiac tissues have been proof-of-principle demonstrations, and in most cases, yielded products less effective than other traditional tissue engineering strategies. However, this technology is in its infancy and therefore there is much promise that through collaboration between biologists, engineers and material scientists, 3D bioprinting can make a significant impact on the field of cardiovascular tissue engineering.

Spacecraft charging analysis with the implicit particle-in-cell code iPic3D

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

Deca, J.; Lapenta, G.; Marchand, R.

2013-10-15

We present the first results on the analysis of spacecraft charging with the implicit particle-in-cell code iPic3D, designed for running on massively parallel supercomputers. The numerical algorithm is presented, highlighting the implementation of the electrostatic solver and the immersed boundary algorithm; the latter which creates the possibility to handle complex spacecraft geometries. As a first step in the verification process, a comparison is made between the floating potential obtained with iPic3D and with Orbital Motion Limited theory for a spherical particle in a uniform stationary plasma. Second, the numerical model is verified for a CubeSat benchmark by comparing simulation resultsmore » with those of PTetra for space environment conditions with increasing levels of complexity. In particular, we consider spacecraft charging from plasma particle collection, photoelectron and secondary electron emission. The influence of a background magnetic field on the floating potential profile near the spacecraft is also considered. Although the numerical approaches in iPic3D and PTetra are rather different, good agreement is found between the two models, raising the level of confidence in both codes to predict and evaluate the complex plasma environment around spacecraft.« less

Prediction of binding constants of protein ligands: A fast method for the prioritization of hits obtained from de novo design or 3D database search programs

NASA Astrophysics Data System (ADS)

Böhm, Hans-Joachim

1998-07-01

A dataset of 82 protein-ligand complexes of known 3D structure and binding constant Ki was analysed to elucidate the important factors that determine the strength of protein-ligand interactions. The following parameters were investigated: the number and geometry of hydrogen bonds and ionic interactions between the protein and the ligand, the size of the lipophilic contact surface, the flexibility of the ligand, the electrostatic potential in the binding site, water molecules in the binding site, cavities along the protein-ligand interface and specific interactions between aromatic rings. Based on these parameters, a new empirical scoring function is presented that estimates the free energy of binding for a protein-ligand complex of known 3D structure. The function distinguishes between buried and solvent accessible hydrogen bonds. It tolerates deviations in the hydrogen bond geometry of up to 0.25 Å in the length and up to 30 °Cs in the hydrogen bond angle without penalizing the score. The new energy function reproduces the binding constants (ranging from 3.7 × 10-2 M to 1 × 10-14 M, corresponding to binding energies between -8 and -80 kJ/mol) of the dataset with a standard deviation of 7.3 kJ/mol corresponding to 1.3 orders of magnitude in binding affinity. The function can be evaluated very fast and is therefore also suitable for the application in a 3D database search or de novo ligand design program such as LUDI. The physical significance of the individual contributions is discussed.

Parallel 3D Finite Element Numerical Modelling of DC Electron Guns

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

Prudencio, E.; Candel, A.; Ge, L.

2008-02-04

In this paper we present Gun3P, a parallel 3D finite element application that the Advanced Computations Department at the Stanford Linear Accelerator Center is developing for the analysis of beam formation in DC guns and beam transport in klystrons. Gun3P is targeted specially to complex geometries that cannot be described by 2D models and cannot be easily handled by finite difference discretizations. Its parallel capability allows simulations with more accuracy and less processing time than packages currently available. We present simulation results for the L-band Sheet Beam Klystron DC gun, in which case Gun3P is able to reduce simulation timemore » from days to some hours.« less

Choice of boundary condition for lattice-Boltzmann simulation of moderate-Reynolds-number flow in complex domains.

PubMed

Nash, Rupert W; Carver, Hywel B; Bernabeu, Miguel O; Hetherington, James; Groen, Derek; Krüger, Timm; Coveney, Peter V

2014-02-01

Modeling blood flow in larger vessels using lattice-Boltzmann methods comes with a challenging set of constraints: a complex geometry with walls and inlets and outlets at arbitrary orientations with respect to the lattice, intermediate Reynolds (Re) number, and unsteady flow. Simple bounce-back is one of the most commonly used, simplest, and most computationally efficient boundary conditions, but many others have been proposed. We implement three other methods applicable to complex geometries [Guo, Zheng, and Shi, Phys. Fluids 14, 2007 (2002); Bouzidi, Firdaouss, and Lallemand, Phys. Fluids 13, 3452 (2001); Junk and Yang, Phys. Rev. E 72, 066701 (2005)] in our open-source application hemelb. We use these to simulate Poiseuille and Womersley flows in a cylindrical pipe with an arbitrary orientation at physiologically relevant Re number (1-300) and Womersley (4-12) numbers and steady flow in a curved pipe at relevant Dean number (100-200) and compare the accuracy to analytical solutions. We find that both the Bouzidi-Firdaouss-Lallemand (BFL) and Guo-Zheng-Shi (GZS) methods give second-order convergence in space while simple bounce-back degrades to first order. The BFL method appears to perform better than GZS in unsteady flows and is significantly less computationally expensive. The Junk-Yang method shows poor stability at larger Re number and so cannot be recommended here. The choice of collision operator (lattice Bhatnagar-Gross-Krook vs multiple relaxation time) and velocity set (D3Q15 vs D3Q19 vs D3Q27) does not significantly affect the accuracy in the problems studied.

Biomechanical comparison of two different collar structured implants supporting 3-unit fixed partial denture: a 3-D FEM study.

PubMed

Meriç, Gökçe; Erkmen, Erkan; Kurt, Ahmet; Eser, Atilim; Ozden, Ahmet Utku

2012-01-01

The purpose of the study was to compare the effects of two distinct collar geometries of implants on stress distribution in the bone as well as in the fixture-abutment complex, in the framework and in the veneering material of 3-unit fixed partial denture (FPD). The 3-dimensional finite element analysis method was selected to evaluate the stress distribution in the system composed of 3-unit FPD supported by two different dental implant systems with two distinct collar geometries; microthread collar structure (MCS) and non-microthread collar structure (NMCS). In separate load cases, 300 N vertical, 150 N oblique and 60 N horizontal, forces were utilized to simulate the multidirectional chewing forces. Tensile and compressive stress values in the cortical and cancellous bone and von Mises stresses in the fixture-abutment complex, in the framework and veneering material, were simulated as a body and investigated separately. In the cortical bone lower stress values were found in the MCS model, when compared with NMCS. In the cancellous bone, lower stress values were observed in the NMCS model when compared with MCS. In the implant-abutment complex, highest von Mises stress values were noted in the NMCS model; however, in the framework and veneering material, highest stress values were calculated in MCS model. MCS implants when compared with NMCS implants supporting 3-unit FPDs decrease the stress values in the cortical bone and implant-abutment complex. The results of the present study will be evaluated as a base for our ongoing FEA studies focused on stress distribution around the microthread and non-microthread collar geometries with various prosthesis design.

Additive Manufacturing of Transparent Silica Glass from Solutions.

PubMed

Cooperstein, Ido; Shukrun, Efrat; Press, Ofir; Kamyshny, Alexander; Magdassi, Shlomo

2018-06-06

A sol, aqueous solution-based ink is presented for fabrication of 3D transparent silica glass objects with complex geometries, by a simple 3D printing process conducted at room temperature. The ink combines a hybrid ceramic precursor that can undergo both the photopolymerization reaction and a sol-gel process, both in the solution form, without any particles. The printing is conducted by localized photopolymerization with the use of a low-cost 3D printer. Following printing, upon aging and densifying, the resulting objects convert from a gel to a xerogel and then to a fused silica. The printed objects, which are composed of fused silica, are transparent and have tunable density and refractive indices.

Solving Navier-Stokes Equations with Advanced Turbulence Models on Three-Dimensional Unstructured Grids

NASA Technical Reports Server (NTRS)

Wang, Qun-Zhen; Massey, Steven J.; Abdol-Hamid, Khaled S.; Frink, Neal T.

1999-01-01

USM3D is a widely-used unstructured flow solver for simulating inviscid and viscous flows over complex geometries. The current version (version 5.0) of USM3D, however, does not have advanced turbulence models to accurately simulate complicated flows. We have implemented two modified versions of the original Jones and Launder k-epsilon two-equation turbulence model and the Girimaji algebraic Reynolds stress model in USM3D. Tests have been conducted for two flat plate boundary layer cases, a RAE2822 airfoil and an ONERA M6 wing. The results are compared with those of empirical formulae, theoretical results and the existing Spalart-Allmaras one-equation model.

Hypersonic flow analysis

NASA Technical Reports Server (NTRS)

Chow, Chuen-Yen; Ryan, James S.

1987-01-01

While the zonal grid system of Transonic Navier-Stokes (TNS) provides excellent modeling of complex geometries, improved shock capturing, and a higher Mach number range will be required if flows about hypersonic aircraft are to be modeled accurately. A computational fluid dynamics (CFD) code, the Compressible Navier-Stokes (CNS), is under development to combine the required high Mach number capability with the existing TNS geometry capability. One of several candidate flow solvers for inclusion in the CNS is that of F3D. This upwinding flow solver promises improved shock capturing, and more accurate hypersonic solutions overall, compared to the solver currently used in TNS.

3D fault curvature and fractal roughness: Insights for rupture dynamics and ground motions using a Discontinous Galerkin method

NASA Astrophysics Data System (ADS)

Ulrich, Thomas; Gabriel, Alice-Agnes

2017-04-01

Natural fault geometries are subject to a large degree of uncertainty. Their geometrical structure is not directly observable and may only be inferred from surface traces, or geophysical measurements. Most studies aiming at assessing the potential seismic hazard of natural faults rely on idealised shaped models, based on observable large-scale features. Yet, real faults are wavy at all scales, their geometric features presenting similar statistical properties from the micro to the regional scale. Dynamic rupture simulations aim to capture the observed complexity of earthquake sources and ground-motions. From a numerical point of view, incorporating rough faults in such simulations is challenging - it requires optimised codes able to run efficiently on high-performance computers and simultaneously handle complex geometries. Physics-based rupture dynamics hosted by rough faults appear to be much closer to source models inverted from observation in terms of complexity. Moreover, the simulated ground-motions present many similarities with observed ground-motions records. Thus, such simulations may foster our understanding of earthquake source processes, and help deriving more accurate seismic hazard estimates. In this presentation, the software package SeisSol (www.seissol.org), based on an ADER-Discontinuous Galerkin scheme, is used to solve the spontaneous dynamic earthquake rupture problem. The usage of tetrahedral unstructured meshes naturally allows for complicated fault geometries. However, SeisSol's high-order discretisation in time and space is not particularly suited for small-scale fault roughness. We will demonstrate modelling conditions under which SeisSol resolves rupture dynamics on rough faults accurately. The strong impact of the geometric gradient of the fault surface on the rupture process is then shown in 3D simulations. Following, the benefits of explicitly modelling fault curvature and roughness, in distinction to prescribing heterogeneous initial stress conditions on a planar fault, is demonstrated. Furthermore, we show that rupture extend, rupture front coherency and rupture speed are highly dependent on the initial amplitude of stress acting on the fault, defined by the normalized prestress factor R, the ratio of the potential stress drop over the breakdown stress drop. The effects of fault complexity are particularly pronounced for lower R. By low-pass filtering a rough fault at several cut-off wavelengths, we then try to capture rupture complexity using a simplified fault geometry. We find that equivalent source dynamics can only be obtained using a scarcely filtered fault associated with a reduced stress level. To investigate the wavelength-dependent roughness effect, the fault geometry is bandpass-filtered over several spectral ranges. We show that geometric fluctuations cause rupture velocity fluctuations of similar length scale. The impact of fault geometry is especially pronounced when the rupture front velocity is near supershear. Roughness fluctuations significantly smaller than the rupture front characteristic dimension (cohesive zone size) affect only macroscopic rupture properties, thus, posing a minimum length scale limiting the required resolution of 3D fault complexity. Lastly, the effect of fault curvature and roughness on the simulated ground-motions is assessed. Despite employing a simple linear slip weakening friction law, the simulated ground-motions compare well with estimates from ground motions prediction equations, even at relatively high frequencies.

From conformal blocks to path integrals in the Vaidya geometry

NASA Astrophysics Data System (ADS)

Anous, Tarek; Hartman, Thomas; Rovai, Antonin; Sonner, Julian

2017-09-01

Correlators in conformal field theory are naturally organized as a sum over conformal blocks. In holographic theories, this sum must reorganize into a path integral over bulk fields and geometries. We explore how these two sums are related in the case of a point particle moving in the background of a 3d collapsing black hole. The conformal block expansion is recast as a sum over paths of the first-quantized particle moving in the bulk geometry. Off-shell worldlines of the particle correspond to subdominant contributions in the Euclidean conformal block expansion, but these same operators must be included in order to correctly reproduce complex saddles in the Lorentzian theory. During thermalization, a complex saddle dominates under certain circumstances; in this case, the CFT correlator is not given by the Virasoro identity block in any channel, but can be recovered by summing heavy operators. This effectively converts the conformal block expansion in CFT from a sum over intermediate states to a sum over channels that mimics the bulk path integral.

Image-guided tissue engineering of anatomically shaped implants via MRI and micro-CT using injection molding.

PubMed

Ballyns, Jeffery J; Gleghorn, Jason P; Niebrzydowski, Vicki; Rawlinson, Jeremy J; Potter, Hollis G; Maher, Suzanne A; Wright, Timothy M; Bonassar, Lawrence J

2008-07-01

This study demonstrates for the first time the development of engineered tissues based on anatomic geometries derived from widely used medical imaging modalities such as computed tomography (CT) and magnetic resonance imaging (MRI). Computer-aided design and tissue injection molding techniques have demonstrated the ability to generate living implants of complex geometry. Due to its complex geometry, the meniscus of the knee was used as an example of this technique's capabilities. MRI and microcomputed tomography (microCT) were used to design custom-printed molds that enabled the generation of anatomically shaped constructs that retained shape throughout 8 weeks of culture. Engineered constructs showed progressive tissue formation indicated by increases in extracellular matrix content and mechanical properties. The paradigm of interfacing tissue injection molding technology can be applied to other medical imaging techniques that render 3D models of anatomy, demonstrating the potential to apply the current technique to engineering of many tissues and organs.

3D change detection at street level using mobile laser scanning point clouds and terrestrial images

NASA Astrophysics Data System (ADS)

Qin, Rongjun; Gruen, Armin

2014-04-01

Automatic change detection and geo-database updating in the urban environment are difficult tasks. There has been much research on detecting changes with satellite and aerial images, but studies have rarely been performed at the street level, which is complex in its 3D geometry. Contemporary geo-databases include 3D street-level objects, which demand frequent data updating. Terrestrial images provides rich texture information for change detection, but the change detection with terrestrial images from different epochs sometimes faces problems with illumination changes, perspective distortions and unreliable 3D geometry caused by the lack of performance of automatic image matchers, while mobile laser scanning (MLS) data acquired from different epochs provides accurate 3D geometry for change detection, but is very expensive for periodical acquisition. This paper proposes a new method for change detection at street level by using combination of MLS point clouds and terrestrial images: the accurate but expensive MLS data acquired from an early epoch serves as the reference, and terrestrial images or photogrammetric images captured from an image-based mobile mapping system (MMS) at a later epoch are used to detect the geometrical changes between different epochs. The method will automatically mark the possible changes in each view, which provides a cost-efficient method for frequent data updating. The methodology is divided into several steps. In the first step, the point clouds are recorded by the MLS system and processed, with data cleaned and classified by semi-automatic means. In the second step, terrestrial images or mobile mapping images at a later epoch are taken and registered to the point cloud, and then point clouds are projected on each image by a weighted window based z-buffering method for view dependent 2D triangulation. In the next step, stereo pairs of the terrestrial images are rectified and re-projected between each other to check the geometrical consistency between point clouds and stereo images. Finally, an over-segmentation based graph cut optimization is carried out, taking into account the color, depth and class information to compute the changed area in the image space. The proposed method is invariant to light changes, robust to small co-registration errors between images and point clouds, and can be applied straightforwardly to 3D polyhedral models. This method can be used for 3D street data updating, city infrastructure management and damage monitoring in complex urban scenes.

Plasma and Electro-energetic Physics

DTIC Science & Technology

2012-03-07

Dynamical Equations (with complex surfaces ): Relativistic Lorentz Force Law for relativistic momentum p and velocity u: tDcJcH tBcE   /)/1()/4...0.1-1 s • 3D, high-fidelity, parallel modeling of high energy density fields and particles in complex geometry with some surface effects...cathodes (500 µm separation) Tang, AFRL/RD 12 DISTRIBUTION A: Approved for public release; distribution is unlimited. ICEPIC simulations Equipotential

Acetylcholine molecular arrays enable quantum information processing

NASA Astrophysics Data System (ADS)

Tamulis, Arvydas; Majauskaite, Kristina; Talaikis, Martynas; Zborowski, Krzysztof; Kairys, Visvaldas

2017-09-01

We have found self-assembly of four neurotransmitter acetylcholine (ACh) molecular complexes in a water molecules environment by using geometry optimization with DFT B97d method. These complexes organizes to regular arrays of ACh molecules possessing electronic spins, i.e. quantum information bits. These spin arrays could potentially be controlled by the application of a non-uniform external magnetic field. The proper sequence of resonant electromagnetic pulses would then drive all the spin groups into the 3-spin entangled state and proceed large scale quantum information bits.

Synthesis, characterization of 1,2,4-triazole Schiff base derived 3d-metal complexes: Induces cytotoxicity in HepG2, MCF-7 cell line, BSA binding fluorescence and DFT study

NASA Astrophysics Data System (ADS)

Tyagi, Prateek; Tyagi, Monika; Agrawal, Swati; Chandra, Sulekh; Ojha, Himanshu; Pathak, Mallika

2017-01-01

Two novel Schiff base ligands H2L1 and H2L2 have been synthesized by condensation reaction of amine derivative of 1,2,4-triazole moiety with 2-hydroxy-4-methoxybenzaldehyde. Co(II), Ni(II), Cu(II) and Zn(II) of the synthesized Schiff bases were prepared by using a molar ratio of ligand:metal as 1:1. The structure of the Schiff bases and synthesized metal complexes were established by 1H NMR, UV-Vis, IR, Mass spectrometry and molar conductivity. The thermal stability of the complexes was study by TGA. Fluorescence quenching mechanism of metal complexes 1-4 show that Zn(II) and Cu(II) complex binds more strongly to BSA. In DFT studies the geometries of Schiff bases and metal complexes were fully optimized with respect to the energy using the 6-31 + g(d,p) basis set. The spectral data shows that the ligands behaves as binegative tridentate. On the basis of the spectral studies, TGA and DFT data an octahedral geometry has been assigned for Co(II), Ni(II), square planar for Cu(II) and tetrahedral for Zn(II) complexes. The anticancer activity were screened against human breast cancer cell line (MCF-7) and human hepatocellular liver carcinoma cell line (Hep-G2). Result indicates that metal complexes shows increase cytotoxicity in proliferation to cell lines as compared to free ligand.

3D Printed Multimaterial Microfluidic Valve.

PubMed

Keating, Steven J; Gariboldi, Maria Isabella; Patrick, William G; Sharma, Sunanda; Kong, David S; Oxman, Neri

2016-01-01

We present a novel 3D printed multimaterial microfluidic proportional valve. The microfluidic valve is a fundamental primitive that enables the development of programmable, automated devices for controlling fluids in a precise manner. We discuss valve characterization results, as well as exploratory design variations in channel width, membrane thickness, and membrane stiffness. Compared to previous single material 3D printed valves that are stiff, these printed valves constrain fluidic deformation spatially, through combinations of stiff and flexible materials, to enable intricate geometries in an actuated, functionally graded device. Research presented marks a shift towards 3D printing multi-property programmable fluidic devices in a single step, in which integrated multimaterial valves can be used to control complex fluidic reactions for a variety of applications, including DNA assembly and analysis, continuous sampling and sensing, and soft robotics.

Quantum, characterization and spectroscopic studies on Cu(II), Pd(II) and Pt(II) complexes of 1-(benzo[d]thiazol-2-yl)-3-phenylthiourea and its biological application as antimicrobial and antioxidant

NASA Astrophysics Data System (ADS)

Jambi, M. S.

2017-09-01

Divalent platinum, palladium and copper chelates of H2PhT have been isolated and identified. Their structures have been elucidated by partial elemental analyses, magnetic susceptibilities and spectroscopic estimations and additionally mass spectra. The FTIR and 1H NMR studies illustrated that H2PhT performs as mono-negative bi-dentate in Cu(II) and Pd(II) complexes while it behaves as neutral bi-dentate in both Pt(II) complexes. Both magnetic moments and spectral studies suggests a tetrahedral coordination geometry for [Cu(HPhT)(H2O)Cl] complex, a square planar geometry for both [Pd(HPhT)2] and [Pt(H2PhT)2Cl2] complexes and octahedral geometry for [Pt(H2PhT)2Cl2] complex. The molecular modeling are drawn and demonstrated both bond lengths and angles, chemical reactivity, MEP, NLO, Mulliken atomic charges, and binding energy (kcal/mol) for the investigated compounds. Theoretical infrared intensities and 1H NMR of H2PhT was computed utilizing DFT technique. An examination of the experimental and hypothetical spectra can be extremely valuable in making right assignments and analyzing the main chemical shift. DNA bioassay, antibacterial and antifungal activities of the investigated compounds have been determined.

Studies on the injection molding of polyvinyl chloride: Analysis of viscous heating and degradation in simple geometries

NASA Astrophysics Data System (ADS)

Garcia, Jose Luis

2000-10-01

In injection molding processes, computer aided engineering (CAE) allows processors to evaluate different process parameters in order to achieve complete filling of a cavity and, in some cases, it predicts shrinkage and warpage. However, because commercial computational packages are used to design complex geometries, detail in the thickness direction is limited. Approximations in the thickness direction lead to the solution of a 2½-D problem instead of a 3-D problem. These simplifications drastically reduce computational times and memory requirements. However, these approximations hinder the ability to predict thermal and/or mechanical degradation. The goal of this study was to determine the degree of degradation during PVC injection molding and to compare the results with a computational model. Instead of analyzing degradation in complex geometries, the computational analysis and injection molding trials were performed on typical sections found in complex geometries, such as flow in a tube, flow in a rectangular channel, and radial flow. This simplification reduces the flow problem to a 1-D problem and allows one to develop a computational model with a higher level of detail in the thickness direction, essential for the determination of degradation. Two different geometries were examined in this study: a spiral mold, in order to approximate the rectangular channel, and a center gated plate for the radial flow. Injection speed, melt temperature, and shot size were varied. Parts varying in degree of degradation, from no to severe degradation, were produced to determine possible transition points. Furthermore, two different PVC materials were used, low and high viscosity, M3800 and M4200, respectively (The Geon Company, Avon Lake, OH), to correlate the degree of degradation with the viscous heating observed during injection. It was found that a good agreement between experimental and computational results was obtained only if the reaction was assumed to be more thermally sensitive than found in literature. The results from this study show that, during injection, the activation energy for degradation was 65 kcal/mol, compared to 17--30 kcal/mol found in literature for quiescent systems.

Collagen density gradient on three-dimensional printed poly(ε-caprolactone) scaffolds for interface tissue engineering.

PubMed

D'Amora, Ugo; D'Este, Matteo; Eglin, David; Safari, Fatemeh; Sprecher, Christoph M; Gloria, Antonio; De Santis, Roberto; Alini, Mauro; Ambrosio, Luigi

2018-02-01

The ability to engineer scaffolds that resemble the transition between tissues would be beneficial to improve repair of complex organs, but has yet to be achieved. In order to mimic tissue organization, such constructs should present continuous gradients of geometry, stiffness and biochemical composition. Although the introduction of rapid prototyping or additive manufacturing techniques allows deposition of heterogeneous layers and shape control, the creation of surface chemical gradients has not been explored on three-dimensional (3D) scaffolds obtained through fused deposition modelling technique. Thus, the goal of this study was to introduce a gradient functionalization method in which a poly(ε-caprolactone) surface was first aminolysed and subsequently covered with collagen via carbodiimide reaction. The 2D constructs were characterized for their amine and collagen contents, wettability, surface topography and biofunctionality. Finally, chemical gradients were created in 3D printed scaffolds with controlled geometry and porosity. The combination of additive manufacturing and surface modification is a viable tool for the fabrication of 3D constructs with controlled structural and chemical gradients. These constructs can be employed for mimicking continuous tissue gradients for interface tissue engineering. Copyright © 2017 John Wiley & Sons, Ltd.

Synthesis, spectroscopic characterization, DFT calculations and biological evaluation of benzothiazole derivative bearing Mn(II) and Ni(II) metal ions

NASA Astrophysics Data System (ADS)

El-Gamel, Nadia E. A.; Ali, Korany A.

2017-11-01

N-(benzo[d]thiazol-2-yl)-3-oxo-3-phenylpropanamide ligand and its Nickel and Manganese complexes have been synthesized and characterized by elemental and thermal analyses, IR, diffuse reflectance, mass and UV-Vis spectra, molar conductance and magnetic moment measurements. The decomposition mechanism and thermal stability of the investigated complexes are interpreted in terms of their structures. The thermal behaviour of the complexes has been studied and different thermodynamic parameters are calculated using Coats-Redfern method. N-(benzo[d]thiazol-2-yl)-3-oxo-3-phenylpropanamide is a neutral bidentate ligand coordinating metal ions via thiazole ring nitrogen and amide carbonyl O forming high spin octahedral complexes with Mn(II) (2) and distorted square planar in case of Ni(II) (1). Natural bond orbital analysis and geometry optimization were carried out at DFT/B3LYP/6-31G(d) level of theory for the ligand and the mentioned complexes. Ab inito computations at the HF/6-31G(d) level of the theory is conducted in order to detect any probability of a hydrogen bond formation in the ligand. The dipole moment of the Ni(II) and Mn(II) complexes is recorded to be 9.69 and 7.39 Debye, respectively, indicating that the complexes are more polarized than the ligand 2.39 Debye. The in vitro biological activity of the metal chelates is screened against the Gram-positive bacteria (Staphylococcus aureus) and Gram-negative bacteria (Escherichia coli), fungus (Aspergillus flavus, Candida albicans). Ni(II) complexes displayed the highest activity against Candida albicans and Staphylococcus aureus with MIC values of 13, 30 μg/cm3, respectively.

Solar proton exposure of an ICRU sphere within a complex structure Part I: Combinatorial geometry.

PubMed

Wilson, John W; Slaba, Tony C; Badavi, Francis F; Reddell, Brandon D; Bahadori, Amir A

2016-06-01

The 3DHZETRN code, with improved neutron and light ion (Z≤2) transport procedures, was recently developed and compared to Monte Carlo (MC) simulations using simplified spherical geometries. It was shown that 3DHZETRN agrees with the MC codes to the extent they agree with each other. In the present report, the 3DHZETRN code is extended to enable analysis in general combinatorial geometry. A more complex shielding structure with internal parts surrounding a tissue sphere is considered and compared against MC simulations. It is shown that even in the more complex geometry, 3DHZETRN agrees well with the MC codes and maintains a high degree of computational efficiency. Published by Elsevier Ltd.

Using 3D Geometric Models to Teach Spatial Geometry Concepts.

ERIC Educational Resources Information Center

Bertoline, Gary R.

1991-01-01

An explanation of 3-D Computer Aided Design (CAD) usage to teach spatial geometry concepts using nontraditional techniques is presented. The software packages CADKEY and AutoCAD are described as well as their usefulness in solving space geometry problems. (KR)

Interactive High-Relief Reconstruction for Organic and Double-Sided Objects from a Photo.

PubMed

Yeh, Chih-Kuo; Huang, Shi-Yang; Jayaraman, Pradeep Kumar; Fu, Chi-Wing; Lee, Tong-Yee

2017-07-01

We introduce an interactive user-driven method to reconstruct high-relief 3D geometry from a single photo. Particularly, we consider two novel but challenging reconstruction issues: i) common non-rigid objects whose shapes are organic rather than polyhedral/symmetric, and ii) double-sided structures, where front and back sides of some curvy object parts are revealed simultaneously on image. To address these issues, we develop a three-stage computational pipeline. First, we construct a 2.5D model from the input image by user-driven segmentation, automatic layering, and region completion, handling three common types of occlusion. Second, users can interactively mark-up slope and curvature cues on the image to guide our constrained optimization model to inflate and lift up the image layers. We provide real-time preview of the inflated geometry to allow interactive editing. Third, we stitch and optimize the inflated layers to produce a high-relief 3D model. Compared to previous work, we can generate high-relief geometry with large viewing angles, handle complex organic objects with multiple occluded regions and varying shape profiles, and reconstruct objects with double-sided structures. Lastly, we demonstrate the applicability of our method on a wide variety of input images with human, animals, flowers, etc.

Design of 3D-Printed Titanium Compliant Mechanisms

NASA Technical Reports Server (NTRS)

Merriam, Ezekiel G.; Jones, Jonathan E.; Howell, Larry L.

2014-01-01

This paper describes 3D-printed titanium compliant mechanisms for aerospace applications. It is meant as a primer to help engineers design compliant, multi-axis, printed parts that exhibit high performance. Topics covered include brief introductions to both compliant mechanism design and 3D printing in titanium, material and geometry considerations for 3D printing, modeling techniques, and case studies of both successful and unsuccessful part geometries. Key findings include recommended flexure geometries, minimum thicknesses, and general design guidelines for compliant printed parts that may not be obvious to the first time designer.

Simultaneous travel time tomography for updating both velocity and reflector geometry in triangular/tetrahedral cell model

NASA Astrophysics Data System (ADS)

Bai, Chao-ying; He, Lei-yu; Li, Xing-wang; Sun, Jia-yu

2018-05-01

To conduct forward and simultaneous inversion in a complex geological model, including an irregular topography (or irregular reflector or velocity anomaly), we in this paper combined our previous multiphase arrival tracking method (referred as triangular shortest-path method, TSPM) in triangular (2D) or tetrahedral (3D) cell model and a linearized inversion solver (referred to as damped minimum norms and constrained least squares problem solved using the conjugate gradient method, DMNCLS-CG) to formulate a simultaneous travel time inversion method for updating both velocity and reflector geometry by using multiphase arrival times. In the triangular/tetrahedral cells, we deduced the partial derivative of velocity variation with respective to the depth change of reflector. The numerical simulation results show that the computational accuracy can be tuned to a high precision in forward modeling and the irregular velocity anomaly and reflector geometry can be accurately captured in the simultaneous inversion, because the triangular/tetrahedral cell can be easily used to stitch the irregular topography or subsurface interface.

Simultaneous travel time tomography for updating both velocity and reflector geometry in triangular/tetrahedral cell model

NASA Astrophysics Data System (ADS)

Bai, Chao-ying; He, Lei-yu; Li, Xing-wang; Sun, Jia-yu

2017-12-01

To conduct forward and simultaneous inversion in a complex geological model, including an irregular topography (or irregular reflector or velocity anomaly), we in this paper combined our previous multiphase arrival tracking method (referred as triangular shortest-path method, TSPM) in triangular (2D) or tetrahedral (3D) cell model and a linearized inversion solver (referred to as damped minimum norms and constrained least squares problem solved using the conjugate gradient method, DMNCLS-CG) to formulate a simultaneous travel time inversion method for updating both velocity and reflector geometry by using multiphase arrival times. In the triangular/tetrahedral cells, we deduced the partial derivative of velocity variation with respective to the depth change of reflector. The numerical simulation results show that the computational accuracy can be tuned to a high precision in forward modeling and the irregular velocity anomaly and reflector geometry can be accurately captured in the simultaneous inversion, because the triangular/tetrahedral cell can be easily used to stitch the irregular topography or subsurface interface.

Hydrogen bonding in water clusters and their ionized counterparts.

PubMed

Neela, Y Indra; Mahadevi, A Subha; Sastry, G Narahari

2010-12-30

Ab initio and DFT computations were carried out on four distinct hydrogen-bonded arrangements of water clusters (H(2)O)(n), n = 2-20, represented as W1D, W2D, W2DH, and W3D. The variation in the strength of hydrogen bond as a function of the chain length is studied. In all the four cases, there is a substantial cooperative interaction, albeit in different degrees. The effect of basis set superposition error (BSSE) on the complexation energy of water clusters has been analyzed. Atoms in molecules (AIM) analysis performed to evaluate the nature of the hydrogen bonding shows a high correlation between hydrogen bond strength and the trends in complexation energy. Solvated water clusters exhibit lower complexation energies compared to corresponding gas-phase geometries on PCM (polarized continuum model) optimization. The feasibility of stripping an electron or addition of an electron increases dramatically as the cluster size increases. Although W3D caged structures are stable for neutral clusters, the helical W2DH arrangement appeared to be an optimal choice for its ionized counterparts.

Collaborative Research and Development (CR&D). Task Order 0061: Modeling Complex Structural Geometry and Process Interaction

DTIC Science & Technology

2008-05-01

a Titanium and Gamma-TiAl Alloy, JOM, September 2005, 50-54 4 Chapter 1 [ref3] Caton, M.J., Jha, S.K., Larsen, J.M., Rosenberger, A.H., TMS...Figure 5: Notch 3 strain distribution at 900MPa 25 Chapter 3 Figure 6 : Notch 3 inverse pole figure of local microstructure. Figure 7: Notch 4 ...showing the local grain structure Figure 6 : Local strain distribution at 986MPa calculated from 36 Chapter 4 Figure 7: Secondary electron

ESR, spectroscopic, and quantum-chemical studies on the electronic structures of complexes formed by Cu(I) with radicals (in Russian)

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

Gritsan, N.P.; Usov, O.M.; Shokhirev, N.V.

1986-07-01

The optical and ESR spectra have been examined for complexes of Cu(I) with various radicals, which contain various numbers of Cl/sup -/ ions in the central-atom coordination sphere. The spin-Hamiltonian parameters have been determined for all these radical complexes, and the observed ESR spectra have been compared with those calculated with allowance for second-order effects. The observed values for the isotropic and anisotropic components of the HFI constant from the central ion have been used to estimate the contributions from the 4s and 3d/sup 2//sub z/ orbitals of the copper ion to the unpaired-electron MO. Quantum-chemical calculations have been performedmore » by the INDO method on the electronic structures and geometries of complexes formed by CH/sub 2/OH with Cu(I) for various Cl/sup -/ contents in the coordination sphere. The radical is coordinated by the ..pi.. orbital on the carbon atom, and the stabilities of the radical complexes decrease as the number of Cl/sup -/ ions in the coordination sphere increases. A geometry close to planar for the CuCl/sub 4//sup 3 -/ fragment in a complex containing four Cl/sup -/ ions.« less

3D Printing: Downstream Production Transforming the Supply Chain

DTIC Science & Technology

2017-01-01

generative designs , and tailorable material properties will transform the way both military and civilian products are manufactured —from simple objects... design . Traditional and established subtractive manufacturing (SM) creates objects by removing material (e.g., through drilling or lathing) from solid... manufacturers to build products with highly complex geometry in a single process rather than by combining multiple components manufactured by

Twinned low-temperature structures of tris(ethylenediamine)zinc(II) sulfate and tris(ethylenediamine)copper(II) sulfate.

PubMed

Lutz, Martin

2010-11-01

Tris(ethylenediamine)zinc(II) sulfate, [Zn(C(2)H(8)N(2))(3)]SO(4), (I), undergoes a reversible solid-solid phase transition during cooling, accompanied by a lowering of the symmetry from high-trigonal P31c to low-trigonal P3 and by merohedral twinning. The molecular symmetries of the cation and anion change from 32 (D(3)) to 3 (C(3)). This lower symmetry allows an ordered sulfate anion and generates in the complex cation two independent N atoms with significantly different geometries. The twinning is the same as in the corresponding Ni complex [Jameson et al. (1982). Acta Cryst. B38, 3016-3020]. The low-temperature phase of tris(ethylenediamine)copper(II) sulfate, [Cu(C(2)H(8)N(2))(3)]SO(4), (II), has only triclinic symmetry and the unit-cell volume is doubled with respect to the room-temperature structure in P31c. (II) was refined as a nonmerohedral twin with five twin domains. The asymmetric unit contains two independent formula units, and all cations and anions are located on general positions with 1 (C(1)) symmetry. Both molecules of the Cu complex are in elongated octahedral geometries because of the Jahn-Teller effect. This is in contrast to an earlier publication, which describes the complex as a compressed octahedron [Bertini et al. (1979). J. Chem. Soc. Dalton Trans. pp. 1409-1414].

Improvements to the Unstructured Mesh Generator MESH3D

NASA Technical Reports Server (NTRS)

Thomas, Scott D.; Baker, Timothy J.; Cliff, Susan E.

1999-01-01

The AIRPLANE process starts with an aircraft geometry stored in a CAD system. The surface is modeled with a mesh of triangles and then the flow solver produces pressures at surface points which may be integrated to find forces and moments. The biggest advantage is that the grid generation bottleneck of the CFD process is eliminated when an unstructured tetrahedral mesh is used. MESH3D is the key to turning around the first analysis of a CAD geometry in days instead of weeks. The flow solver part of AIRPLANE has proven to be robust and accurate over a decade of use at NASA. It has been extensively validated with experimental data and compares well with other Euler flow solvers. AIRPLANE has been applied to all the HSR geometries treated at Ames over the course of the HSR program in order to verify the accuracy of other flow solvers. The unstructured approach makes handling complete and complex geometries very simple because only the surface of the aircraft needs to be discretized, i.e. covered with triangles. The volume mesh is created automatically by MESH3D. AIRPLANE runs well on multiple platforms. Vectorization on the Cray Y-MP is reasonable for a code that uses indirect addressing. Massively parallel computers such as the IBM SP2, SGI Origin 2000, and the Cray T3E have been used with an MPI version of the flow solver and the code scales very well on these systems. AIRPLANE can run on a desktop computer as well. AIRPLANE has a future. The unstructured technologies developed as part of the HSR program are now targeting high Reynolds number viscous flow simulation. The pacing item in this effort is Navier-Stokes mesh generation.

Tricuspid Annular Geometry: A Three-Dimensional Transesophageal Echocardiographic Study

PubMed Central

Mahmood, Feroze; Kim, Han; Chaudary, Bilal; Bergman, Remco; Matyal, Robina; Gerstle, Jeniffer; Gorman, Joseph H.; Gorman, Robert C.; Khabbaz, Kamal R.

2013-01-01

Objective To demonstrate the clinical feasibility of accurately measuring tricuspid annular area by 3-dimensional (3D) transesophageal echocardiography (TEE) and to assess the geometric differences based on the presence of tricuspid regurgitation (TR). Also, the shape of the tricuspid annulus was compared with previous descriptions in the literature. Design Prospective. Setting Tertiary care university hospital. Interventions Three-dimensional TEE. Participants Patients undergoing cardiac surgery. Measurements and Main Results Volumetric data sets from 20 patients were acquired by 3D TEE and prospectively analyzed. Comparisons in annular geometry were made between groups based on the presence of TR. The QLab (Philips Medical Systems, Andover, MA) software package was used to calculate tricuspid annular area by both linear elliptical dimensions and planimetry. Further analyses were performed in the 4D Cardio-View (TomTec Corporation GmBH, Munich, Germany) and MATLAB (Natick, MA) software environments to accurately assess annular shape. It was found that patients with greater TR had an eccentrically dilated annulus with a larger annular area. Also, the area as measured by the linear ellipse method was overestimated as compared to the planimetry method. Furthermore, the irregular saddle-shaped geometry of the tricuspid annulus was confirmed through the mathematic model developed by the authors. Conclusions Three-dimensional TEE can be used to measure the tricuspid annular area in a clinically feasible fashion, with an eccentric dilation seen in patients with TR. The tricuspid annulus shape is complex, with annular high and low points, and annular area calculation based on linear measurements significantly overestimates 3D planimetered area. PMID:23725682

Segmentation of the Aortic Valve Apparatus in 3D Echocardiographic Images: Deformable Modeling of a Branching Medial Structure

PubMed Central

Pouch, Alison M.; Tian, Sijie; Takabe, Manabu; Wang, Hongzhi; Yuan, Jiefu; Cheung, Albert T.; Jackson, Benjamin M.; Gorman, Joseph H.; Gorman, Robert C.; Yushkevich, Paul A.

2015-01-01

3D echocardiographic (3DE) imaging is a useful tool for assessing the complex geometry of the aortic valve apparatus. Segmentation of this structure in 3DE images is a challenging task that benefits from shape-guided deformable modeling methods, which enable inter-subject statistical shape comparison. Prior work demonstrates the efficacy of using continuous medial representation (cm-rep) as a shape descriptor for valve leaflets. However, its application to the entire aortic valve apparatus is limited since the structure has a branching medial geometry that cannot be explicitly parameterized in the original cm-rep framework. In this work, we show that the aortic valve apparatus can be accurately segmented using a new branching medial modeling paradigm. The segmentation method achieves a mean boundary displacement of 0.6 ± 0.1 mm (approximately one voxel) relative to manual segmentation on 11 3DE images of normal open aortic valves. This study demonstrates a promising approach for quantitative 3DE analysis of aortic valve morphology. PMID:26247062

Using 3D Computer Graphics Multimedia to Motivate Preservice Teachers' Learning of Geometry and Pedagogy

ERIC Educational Resources Information Center

Goodson-Espy, Tracy; Lynch-Davis, Kathleen; Schram, Pamela; Quickenton, Art

2010-01-01

This paper describes the genesis and purpose of our geometry methods course, focusing on a geometry-teaching technology we created using NVIDIA[R] Chameleon demonstration. This article presents examples from a sequence of lessons centered about a 3D computer graphics demonstration of the chameleon and its geometry. In addition, we present data…

Synthesis, Structural, DNA Binding and Cleavage Studies of Cu(II) Complexes Containing Benzothiazole Cored Schiff Bases.

PubMed

Tejaswi, Somapangu; Kumar, Marri Pradeep; Rambabu, Aveli; Vamsikrishna, Narendrula; Shivaraj

2016-11-01

Novel benzothiazole Schiff bases L 1 [1-((4,6-difluorobenzo[d]thiazol-2-ylimino)methyl) naphthalen-2-ol], L 2 [3-((4,6-difluorobenzo[d]thiazol-2-ylimino) methyl)benzene-1,2-diol], L 3 [2-((4,6-difluorobenzo[d]thiazol-2-ylimino)methyl)-5-methoxyphenol], L 4 [2-((4,6-difluorobenzo[d]thiazol-2-ylimino)methyl)-4-chlorophenol] and their binary Cu(II) complexes were synthesized. The structures of all the compounds have been discussed on the basis of elemental analysis, FT-IR, NMR, UV-Visible, ESI-Mass, TGA, ESR, SEM, powder XRD and magnetic moments. Based on the analytical and spectral data a square planar geometry has been assigned to all complexes in which the Schiff bases act as monobasic bidentate ligands, coordinating through the azomethine nitrogen and phenolic oxygen atom. DNA binding ability of these complexes was studied on CT-DNA by using UV-Vis absorption, fluorescence and viscometry. DNA cleavage ability of the complexes was examined on pBR322 DNA by using gel electrophoresis method. All the DNA binding studies reveal that they are good intercalators. The bioefficacy of the ligands and their complexes was examined against the growth of bacteria and fungi in vitro to evaluate their antimicrobial potential. The screening data revealed that the complexes showed more antimicrobial activity than the corresponding free ligands.

Patient-Specific Surgical Implants Made of 3D Printed PEEK: Material, Technology, and Scope of Surgical Application

PubMed Central

Okolo, Brando; Popp, Uwe

2018-01-01

Additive manufacturing (AM) is rapidly gaining acceptance in the healthcare sector. Three-dimensional (3D) virtual surgical planning, fabrication of anatomical models, and patient-specific implants (PSI) are well-established processes in the surgical fields. Polyetheretherketone (PEEK) has been used, mainly in the reconstructive surgeries as a reliable alternative to other alloplastic materials for the fabrication of PSI. Recently, it has become possible to fabricate PEEK PSI with Fused Filament Fabrication (FFF) technology. 3D printing of PEEK using FFF allows construction of almost any complex design geometry, which cannot be manufactured using other technologies. In this study, we fabricated various PEEK PSI by FFF 3D printer in an effort to check the feasibility of manufacturing PEEK with 3D printing. Based on these preliminary results, PEEK can be successfully used as an appropriate biomaterial to reconstruct the surgical defects in a “biomimetic” design. PMID:29713642

Patient-Specific Surgical Implants Made of 3D Printed PEEK: Material, Technology, and Scope of Surgical Application.

PubMed

Honigmann, Philipp; Sharma, Neha; Okolo, Brando; Popp, Uwe; Msallem, Bilal; Thieringer, Florian M

2018-01-01

Additive manufacturing (AM) is rapidly gaining acceptance in the healthcare sector. Three-dimensional (3D) virtual surgical planning, fabrication of anatomical models, and patient-specific implants (PSI) are well-established processes in the surgical fields. Polyetheretherketone (PEEK) has been used, mainly in the reconstructive surgeries as a reliable alternative to other alloplastic materials for the fabrication of PSI. Recently, it has become possible to fabricate PEEK PSI with Fused Filament Fabrication (FFF) technology. 3D printing of PEEK using FFF allows construction of almost any complex design geometry, which cannot be manufactured using other technologies. In this study, we fabricated various PEEK PSI by FFF 3D printer in an effort to check the feasibility of manufacturing PEEK with 3D printing. Based on these preliminary results, PEEK can be successfully used as an appropriate biomaterial to reconstruct the surgical defects in a "biomimetic" design.

Laser alchemy: direct writing of multifunctional components in a glass chip with femtosecond laser pulses

NASA Astrophysics Data System (ADS)

Liao, Yang; Lin, Jintian; Cheng, Ya

2013-12-01

Recently, hybrid integration of multifunctional micro-components for creating complex, intelligent micro/nano systems has attracted significant attention. These micro-/nano-systems have important applications in a variety of areas, such as healthcare, environment, communication, national security, and so on. However, fabrication of micro/nano systems incorporated with different functions is still a challenging task, which generally requires fabrication of discrete microcomponents beforehand followed by assembly and packaging procedures. Furthermore, current micro-/nano-fabrication techniques are mainly based on the well-established planar lithographic approach, which suffer from severe issues in producing three dimensional (3D) structures with complex geometries and arbitrary configurations. In recent years, the rapid development of femtosecond laser machining technology has enabled 3D direct fabrication and integration of multifunctional components, such as microfluidics, microoptics, micromechanics, microelectronics, etc., into single substrates. In this invited talk, we present our recent progress in this active area. Particularly, we focus on fabrication of 3D micro- and nanofluidic devices and 3D high-Q microcavities in glass substrates by femtosecond laser direct writing.

A Cut-and-Paste Approach to 3D Graphene-Oxide-Based Architectures.

PubMed

Luo, Chong; Yeh, Che-Ning; Baltazar, Jesus M Lopez; Tsai, Chao-Lin; Huang, Jiaxing

2018-04-01

Properly cut sheets can be converted into complex 3D structures by three basic operations including folding, bending, and pasting to render new functions. Folding and bending are extensively employed in crumpling, origami, and pop-up fabrications for 3D structures. Pasting joins different parts of a material together, and can create new geometries that are fundamentally unattainable by folding and bending. However, it has been much less explored, likely due to limited choice of weldable thin film materials and residue-free glues. Here it is shown that graphene oxide (GO) paper is one such suitable material. Stacked GO sheets can be readily loosened up and even redispersed in water, which upon drying, restack to form solid structures. Therefore, water can be utilized to heal local damage, glue separated pieces, and release internal stress in bent GO papers to fix their shapes. Complex and dynamic 3D GO architectures can thus be fabricated by a cut-and-paste approach, which is also applicable to GO-based hybrid with carbon nanotubes or clay sheets. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Hydrothermal synthesis, crystal structure, luminescent and magnetic properties of a new mononuclear GdIII coordination complex

NASA Astrophysics Data System (ADS)

Coban, Mustafa Burak

2018-06-01

A new GdIII coordination complex, {[Gd(2-stp)2(H2O)6].2(4,4'-bipy).4(H2O)}, complex 1, (2-stp = 2-sulfoterephthalate anion and 4,4'-bipy = 4,4'-bipyridine), has been synthesized by hydrothermal method and characterized by elemental analysis, solid state UV-Vis and FT-IR spectroscopy, single-crystal X-ray diffraction, solid state photoluminescence and variable-temperature magnetic measurements. The crystal structure determination shows that GdIII ions are eight coordinated and adopt a distorted square-antiprismatic geometry. Molecules interacting through intra- and intermolecular (O-H⋯O, O-H⋯N) hydrogen bonds in complex 1, give rise to 3D hydrogen bonded structure and the discrete lattice 4,4'-bipy molecules occupy the channel of the 3D structure. π-π stacking interactions also exist 4,4'-bipy-4,4'-bipy and 4,4'-bipy-2-stp molecule rings in 3D structures. Additionally, solid state photoluminescence properties of complex 1 at room temperature have been investigated. Under the excitation of UV light (at 349 nm), the complex 1 exhibited green emissions (at 505 nm) of GdIII ion in the visible region. Furthermore, Variable-temperature magnetic susceptibility and isothermal magnetization as function of external magnetic field studies reveal that complex 1 displays possible antiferromagnetic interaction.

3D Bioprinting and In Vitro Cardiovascular Tissue Modeling.

PubMed

Jang, Jinah

2017-08-18

Numerous microfabrication approaches have been developed to recapitulate morphologically and functionally organized tissue microarchitectures in vitro; however, the technical and operational limitations remain to be overcome. 3D printing technology facilitates the building of a construct containing biomaterials and cells in desired organizations and shapes that have physiologically relevant geometry, complexity, and micro-environmental cues. The selection of biomaterials for 3D printing is considered one of the most critical factors to achieve tissue function. It has been reported that some printable biomaterials, having extracellular matrix-like intrinsic microenvironment factors, were capable of regulating stem cell fate and phenotype. In particular, this technology can control the spatial positions of cells, and provide topological, chemical, and complex cues, allowing neovascularization and maturation in the engineered cardiovascular tissues. This review will delineate the state-of-the-art 3D bioprinting techniques in the field of cardiovascular tissue engineering and their applications in translational medicine. In addition, this review will describe 3D printing-based pre-vascularization technologies correlated with implementing blood perfusion throughout the engineered tissue equivalent. The described engineering method may offer a unique approach that results in the physiological mimicry of human cardiovascular tissues to aid in drug development and therapeutic approaches.

3D Bioprinting and In Vitro Cardiovascular Tissue Modeling

PubMed Central

Jang, Jinah

2017-01-01

Numerous microfabrication approaches have been developed to recapitulate morphologically and functionally organized tissue microarchitectures in vitro; however, the technical and operational limitations remain to be overcome. 3D printing technology facilitates the building of a construct containing biomaterials and cells in desired organizations and shapes that have physiologically relevant geometry, complexity, and micro-environmental cues. The selection of biomaterials for 3D printing is considered one of the most critical factors to achieve tissue function. It has been reported that some printable biomaterials, having extracellular matrix-like intrinsic microenvironment factors, were capable of regulating stem cell fate and phenotype. In particular, this technology can control the spatial positions of cells, and provide topological, chemical, and complex cues, allowing neovascularization and maturation in the engineered cardiovascular tissues. This review will delineate the state-of-the-art 3D bioprinting techniques in the field of cardiovascular tissue engineering and their applications in translational medicine. In addition, this review will describe 3D printing-based pre-vascularization technologies correlated with implementing blood perfusion throughout the engineered tissue equivalent. The described engineering method may offer a unique approach that results in the physiological mimicry of human cardiovascular tissues to aid in drug development and therapeutic approaches. PMID:28952550

Identification of different coordination geometries by XAFS in copper(II) complexes with trimesic acid

NASA Astrophysics Data System (ADS)

Gaur, A.; Klysubun, W.; Soni, Balram; Shrivastava, B. D.; Prasad, J.; Srivastava, K.

2016-10-01

X-ray absorption spectroscopy (XAS) is very useful in revealing the information about geometric and electronic structure of a transition-metal absorber and thus commonly used for determination of metal-ligand coordination. But XAFS analysis becomes difficult if differently coordinated metal centers are present in a system. In the present investigation, existence of distinct coordination geometries around metal centres have been studied by XAFS in a series of trimesic acid Cu(II) complexes. The complexes studied are: Cu3(tma)2(im)6 8H2O (1), Cu3(tma)2(mim)6 17H2O (2), Cu3(tma)2(tmen)3 8.5H2O (3), Cu3(tma) (pmd)3 6H2O (ClO4)3 (4) and Cu3(tma)2 3H2O (5). These complexes have not only Cu metal centres with different coordination but in complexes 1-3, there are multiple coordination geometries present around Cu centres. Using XANES spectra, different coordination geometries present in these complexes have been identified. The variation observed in the pre-edge features and edge features have been correlated with the distortion of the specific coordination environment around Cu centres in the complexes. XANES spectra have been calculated for the distinct metal centres present in the complexes by employing ab-initio calculations. These individual spectra have been used to resolve the spectral contribution of the Cu centres to the particular XANES features exhibited by the experimental spectra of the multinuclear complexes. Also, the variation in the 4p density of states have been calculated for the different Cu centres and then correlated with the features originated from corresponding coordination of Cu. Thus, these spectral features have been successfully utilized to detect the presence of the discrete metal centres in a system. The inferences about the coordination geometry have been supported by EXAFS analysis which has been used to determine the structural parameters for these complexes.

Evaluating transition state structures of vanadium-phosphatase protein complexes using shape analysis.

PubMed

Sánchez-Lombardo, Irma; Alvarez, Santiago; McLauchlan, Craig C; Crans, Debbie C

2015-06-01

Shape analysis of coordination complexes is well-suited to evaluate the subtle distortions in the trigonal bipyramidal (TBPY-5) geometry of vanadium coordinated in the active site of phosphatases and characterized by X-ray crystallography. Recent studies using the tau (τ) analysis support the assertion that vanadium is best described as a trigonal bipyramid, because this geometry is the ideal transition state geometry of the phosphate ester substrate hydrolysis (C.C. McLauchlan, B.J. Peters, G.R. Willsky, D.C. Crans, Coord. Chem. Rev. http://dx.doi.org/10.1016/j.ccr.2014.12.012 ; D.C. Crans, M.L. Tarlton, C.C. McLauchlan, Eur. J. Inorg. Chem. 2014, 4450-4468). Here we use continuous shape measures (CShM) analysis to investigate the structural space of the five-coordinate vanadium-phosphatase complexes associated with mechanistic transformations between the tetrahedral geometry and the five-coordinate high energy TBPY-5 geometry was discussed focusing on the protein tyrosine phosphatase 1B (PTP1B) enzyme. No evidence for square pyramidal geometries was observed in any vanadium-protein complexes. The shape analysis positioned the metal ion and the ligands in the active site reflecting the mechanism of the cleavage of the organic phosphate in a phosphatase. We identified the umbrella distortions to be directly on the reaction path between tetrahedral phosphate and the TBPY-5-types of high-energy species. The umbrella distortions of the trigonal bipyramid are therefore identified as being the most relevant types of transition state structures for the phosphoryl group transfer reactions for phosphatases and this may be related to the possibility that vanadium is an inhibitor for enzymes that support both exploded and five-coordinate transition states. Copyright © 2015 Elsevier Inc. All rights reserved.

Studies on N-picolinoyl-N‧-benzothioylhydrazide and its Zn(II) complex: Synthesis, structure, antibacterial activity, thermal analysis and DFT calculation

NASA Astrophysics Data System (ADS)

Kushawaha, S. K.; Dani, R. K.; Bharty, M. K.; Chaudhari, U. K.; Sharma, V. K.; Kharwar, R. N.; Singh, N. K.

2014-04-01

A new Zn(II) complex [Zn(pbth)2] (where Hpbth = N-picolinoyl-N‧-benzothioylhydrazide) has been synthesized and characterized by elemental analyses, IR, UV-Visible and single crystal X-ray data. The distorted octahedral complex [Zn(pbth)2] crystallizes in monoclinic system with space group C2/c and is stabilized by various types of inter and intramolecular extended hydrogen bonding providing supramolecular framework. The optimized molecular geometry of N-picolinoyl-N‧-benzothioylhydrazide (Hpbth) and the zinc complex in the ground state have been calculated by using the DFT method using B3LYP functional with 6-311 G(d,p){C,H,N,O,S}/Lanl2DZ basis set. The results of the optimized molecular geometry are presented and compared with the experimental X-ray diffraction data. In addition, quantum chemical calculations of Hpbth and the complex, molecular electrostatic potential (MEP), contour map and frontier molecular orbital analysis were performed. The solid state electrical conductivity and thermal behaviour (TGA) of the complex were investigated. The bioefficacy of the complex has been examined against the growth of bacteria in vitro to evaluate its anti-microbial potential.

Complexes of Small Chiral Molecules: Propylene Oxide and 3-BUTYN-2OL

NASA Astrophysics Data System (ADS)

Evangelisti, Luca; West, Channing; Coles, Ellie; Pate, Brooks

2017-06-01

Complexes of propylene oxide with 3-butyn-2-ol were observed in the molecular rotational spectra, and isotopologue analysis allowed for structural determination of the complexes. Using a gas mixture of 0.1% propylene oxide and 0.1% 3-butyn-2-ol in neon, the broadband rotational spectrum was measured in the 2-8 GHz frequency range using a chirped-pulse Fourier transform microwave spectrometer. Four isomers of each diastereomer pair, formed by a hydrogen bond between the two monomers, are identified in quantum chemistry study of the complex using B3LYP-D3BJ with the def2TZVP basis set. The initial measurement used racemic samples of both molecules in order to obtain all possible isomers of the complex in the pulsed jet expansion. A total of six distinct spectra were assigned in the racemic measurement - three for both the homochiral and heterochiral complex. Substitution structures for the most intense homochiral and heterochiral complexes were obtained. These complexes use the two lowest energy conformations of butynol despite conformational cooling of the monomer, resulting in a single identified isomer. This result shows that a wide range monomer conformational geometries need to be examined when performing searches for the lowest energy geometry. Analysis of the diastereomer spectra was used to develop a method for determining the enantiomeric excess of 3-butyn-2-ol and propylene oxide for use as a chiral tag, which could be used in subsequent measurements to determine enantiomeric excess. The sensitivity limits for enantiomeric excess determination and the linearity of the rotational spectroscopy signals as a function of sample enantiomeric excess will be presented.

New Geologic Map and Structural Cross Sections of the Death Valley Extended Terrain (southern Sierra Nevada, California to Spring Mountains, Nevada): Toward 3D Kinematic Reconstructions

NASA Astrophysics Data System (ADS)

Lutz, B. M.; Axen, G. J.; Phillips, F. M.

2017-12-01

Tectonic reconstructions for the Death Valley extended terrain (S. Sierra Nevada to Spring Mountains) have evolved to include a growing number of offset markers for strike-slip fault systems but are mainly map view (2D) and do not incorporate a wealth of additional constraints. We present a new 1:300,000 digital geologic map and structural cross sections, which provide a geometric framework for stepwise 3D reconstructions of Late Cenozoic extension and transtension. 3D models will decipher complex relationships between strike-slip, normal, and detachment faults and their role in accommodating large magnitude extension/rigid block rotation. Fault coordination is key to understanding how extensional systems and transform margins evolve with changing boundary conditions. 3D geometric and kinematic analysis adds key strain compatibility unavailable in 2D reconstructions. The stratigraphic framework of Fridrich and Thompson (2011) is applied to rocks outside of Death Valley. Cenozoic basin deposits are grouped into 6 assemblages differentiated by age, provenance, and bounding unconformities, which reflect Pacific-North American plate boundary events. Pre-Cenozoic rocks are grouped for utility: for example, Cararra Formation equivalents are grouped because they form a Cordilleran thrust decollement zone. Offset markers are summarized in the associated tectonic map. Other constraints include fault geometries and slip rates, age, geometry and provenance of Cenozoic basins, gravity, cooling histories of footwalls, and limited seismic/well data. Cross sections were constructed parallel to net-transport directions of fault blocks. Surface fault geometries were compiled from previous mapping and projected to depth using seismic/gravity data. Cooling histories of footwalls guided geometric interpretation of uplifted detachment footwalls. Mesh surfaces will be generated from 2D section lines to create a framework for stepwise 3D reconstruction of extension and transtension in the study area. Analysis of all available data in a seamless 3D framework should force more unique solutions to outstanding kinematic problems, provide a better understanding of the Cordilleran thrust belt, and constrain the mechanisms of strain partitioning between the upper and lower crust.

Spontaneous ordering and vortex states of active fluids in circular confinement

NASA Astrophysics Data System (ADS)

Theillard, Maxime; Ezhilan, Barath; Saintillan, David

2015-11-01

Recent experimental, theoretical and simulation studies have shown that confinement can profoundly affect self-organization in active suspensions leading to striking features such as directed fluid pumping in planar confinement, formation of steady and spontaneous vortices in radial confinement. Motivated by this, we study the dynamics in a suspension of biologically active particles confined in spherical geometries using a mean-field kinetic theory for which we developed a novel numerical solver. In the case of circular confinement, we conduct a systematic exploration of the entire parameter space and distinguish 3 broad states: no-flow, stable vortex and chaotic and several interesting sub-states. Our efficient numerical framework is also employed to study 3D effects and dynamics in more complex geometries.

3D Magnetic field modeling of a new superconducting synchronous machine using reluctance network method

NASA Astrophysics Data System (ADS)

Kelouaz, Moussa; Ouazir, Youcef; Hadjout, Larbi; Mezani, Smail; Lubin, Thiery; Berger, Kévin; Lévêque, Jean

2018-05-01

In this paper a new superconducting inductor topology intended for synchronous machine is presented. The studied machine has a standard 3-phase armature and a new kind of 2-poles inductor (claw-pole structure) excited by two coaxial superconducting coils. The air-gap spatial variation of the radial flux density is obtained by inserting a superconducting bulk, which deviates the magnetic field due to the coils. The complex geometry of this inductor usually needs 3D finite elements (FEM) for its analysis. However, to avoid a long computational time inherent to 3D FEM, we propose in this work an alternative modeling, which uses a 3D meshed reluctance network. The results obtained with the developed model are compared to 3D FEM computations as well as to measurements carried out on a laboratory prototype. Finally, a 3D FEM study of the shielding properties of the superconducting screen demonstrates the suitability of using a diamagnetic-like model of the superconducting screen.

3D Printed Multimaterial Microfluidic Valve

PubMed Central

Patrick, William G.; Sharma, Sunanda; Kong, David S.; Oxman, Neri

2016-01-01

We present a novel 3D printed multimaterial microfluidic proportional valve. The microfluidic valve is a fundamental primitive that enables the development of programmable, automated devices for controlling fluids in a precise manner. We discuss valve characterization results, as well as exploratory design variations in channel width, membrane thickness, and membrane stiffness. Compared to previous single material 3D printed valves that are stiff, these printed valves constrain fluidic deformation spatially, through combinations of stiff and flexible materials, to enable intricate geometries in an actuated, functionally graded device. Research presented marks a shift towards 3D printing multi-property programmable fluidic devices in a single step, in which integrated multimaterial valves can be used to control complex fluidic reactions for a variety of applications, including DNA assembly and analysis, continuous sampling and sensing, and soft robotics. PMID:27525809

P ≠NP Millenium-Problem(MP) TRIVIAL Physics Proof Via NATURAL TRUMPS Artificial-``Intelligence'' Via: Euclid Geometry, Plato Forms, Aristotle Square-of-Opposition, Menger Dimension-Theory Connections!!! NO Computational-Complexity(CC)/ANYthing!!!: Geometry!!!

NASA Astrophysics Data System (ADS)

Clay, London; Menger, Karl; Rota, Gian-Carlo; Euclid, Alexandria; Siegel, Edward

P ≠NP MP proof is by computer-''science''/SEANCE(!!!)(CS) computational-''intelligence'' lingo jargonial-obfuscation(JO) NATURAL-Intelligence(NI) DISambiguation! CS P =(?) =NP MEANS (Deterministic)(PC) = (?) =(Non-D)(PC) i.e. D(P) =(?) = N(P). For inclusion(equality) vs. exclusion (inequality) irrelevant (P) simply cancels!!! (Equally any/all other CCs IF both sides identical). Crucial question left: (D) =(?) =(ND), i.e. D =(?) = N. Algorithmics[Sipser[Intro. Thy.Comp.(`97)-p.49Fig.1.15!!!

Measuring Femoral Torsion In Vivo Using Freehand 3-D Ultrasound Imaging.

PubMed

Passmore, Elyse; Pandy, Marcus G; Graham, H Kerr; Sangeux, Morgan

2016-02-01

Despite variation in bone geometry, muscle and joint function is often investigated using generic musculoskeletal models. Patient-specific bone geometry can be obtained from computerised tomography, which involves ionising radiation, or magnetic resonance imaging (MRI), which is costly and time consuming. Freehand 3-D ultrasound provides an alternative to obtain bony geometry. The purpose of this study was to determine the accuracy and repeatability of 3-D ultrasound in measuring femoral torsion. Measurements of femoral torsion were performed on 10 healthy adults using MRI and 3-D ultrasound. Measurements of femoral torsion from 3-D ultrasound were, on average, smaller than those from MRI (mean difference = 1.8°; 95% confidence interval: -3.9°, 7.5°). MRI and 3-D ultrasound had Bland and Altman repeatability coefficients of 3.1° and 3.7°, respectively. Accurate measurements of femoral torsion were obtained with 3-D ultrasound offering the potential to acquire patient-specific bone geometry for musculoskeletal modelling. Three-dimensional ultrasound is non-invasive and relatively inexpensive and can be integrated into gait analysis. Copyright © 2016 World Federation for Ultrasound in Medicine & Biology. Published by Elsevier Inc. All rights reserved.

STRING 3: An Advanced Groundwater Flow Visualization Tool

NASA Astrophysics Data System (ADS)

Schröder, Simon; Michel, Isabel; Biedert, Tim; Gräfe, Marius; Seidel, Torsten; König, Christoph

2016-04-01

The visualization of 3D groundwater flow is a challenging task. Previous versions of our software STRING [1] solely focused on intuitive visualization of complex flow scenarios for non-professional audiences. STRING, developed by Fraunhofer ITWM (Kaiserslautern, Germany) and delta h Ingenieurgesellschaft mbH (Witten, Germany), provides the necessary means for visualization of both 2D and 3D data on planar and curved surfaces. In this contribution we discuss how to extend this approach to a full 3D tool and its challenges in continuation of Michel et al. [2]. This elevates STRING from a post-production to an exploration tool for experts. In STRING moving pathlets provide an intuition of velocity and direction of both steady-state and transient flows. The visualization concept is based on the Lagrangian view of the flow. To capture every detail of the flow an advanced method for intelligent, time-dependent seeding is used building on the Finite Pointset Method (FPM) developed by Fraunhofer ITWM. Lifting our visualization approach from 2D into 3D provides many new challenges. With the implementation of a seeding strategy for 3D one of the major problems has already been solved (see Schröder et al. [3]). As pathlets only provide an overview of the velocity field other means are required for the visualization of additional flow properties. We suggest the use of Direct Volume Rendering and isosurfaces for scalar features. In this regard we were able to develop an efficient approach for combining the rendering through raytracing of the volume and regular OpenGL geometries. This is achieved through the use of Depth Peeling or A-Buffers for the rendering of transparent geometries. Animation of pathlets requires a strict boundary of the simulation domain. Hence, STRING needs to extract the boundary, even from unstructured data, if it is not provided. In 3D we additionally need a good visualization of the boundary itself. For this the silhouette based on the angle of neighboring faces is extracted. Similar algorithms help to find the 2D boundary of cuts through the 3D model. As interactivity plays a big role for an exploration tool the speed of the drawing routines is also important. To achieve this, different pathlet rendering solutions have been developed and benchmarked. These provide a trade-off between the usage of geometry and fragment shaders. We show that point sprite shaders have superior performance and visual quality over geometry-based approaches. Admittedly, the point sprite-based approach has many non-trivial problems of joining the different parts of the pathlet geometry. This research is funded by the Federal Ministry for Economic Affairs and Energy (Germany). [1] T. Seidel, C. König, M. Schäfer, I. Ostermann, T. Biedert, D. Hietel (2014). Intuitive visualization of transient groundwater flow. Computers & Geosciences, Vol. 67, pp. 173-179 [2] I. Michel, S. Schröder, T. Seidel, C. König (2015). Intuitive Visualization of Transient Flow: Towards a Full 3D Tool. Geophysical Research Abstracts, Vol. 17, EGU2015-1670 [3] S. Schröder, I. Michel, T. Seidel, C.M. König (2015). STRING 3: Full 3D visualization of groundwater Flow. In Proceedings of IAMG 2015 Freiberg, pp. 813-822

2-and 1-D coordination polymers of Dy(III) and Ho(III) with near infrared and visible luminescence by efficient charge-transfer antenna ligand

NASA Astrophysics Data System (ADS)

Oylumluoglu, Gorkem; Coban, Mustafa Burak; Kocak, Cagdas; Aygun, Muhittin; Kara, Hulya

2017-10-01

Two new lanthanide-based coordination complexes, [Dy(2-stp).2(H2O)]n (1) and {[Ho(2-stp).3(H2O)]·(H2O)}n (2) [2-stp = 2-sulfoterephthalic acid] were synthesized by hydrothermal reaction and characterized by elemental analysis, UV, IR, single crystal X-ray diffraction and solid state photoluminescence. DyIII and HoIII atoms are eight-coordinated and adopt a distorted square-antiprismatic geometry in complexes 1 and 2, respectively. In compound 1, Dy atoms are coordinated by four bridging 2-stp ligands forming two-dimensional (2D) layer, while Ho atoms by three bridging 2-stp ligands creating one dimensional (1D) double chains in 2. In addition, complexes 1 and 2 display in the solid state and at room temperature an intense yellow emission, respectively; this photoluminescence is achieved by an indirect process (antenna effect). The excellent luminescent performances make these complexes very good candidates for potential luminescence materials.

Choice of boundary condition for lattice-Boltzmann simulation of moderate-Reynolds-number flow in complex domains

NASA Astrophysics Data System (ADS)

Nash, Rupert W.; Carver, Hywel B.; Bernabeu, Miguel O.; Hetherington, James; Groen, Derek; Krüger, Timm; Coveney, Peter V.

2014-02-01

Modeling blood flow in larger vessels using lattice-Boltzmann methods comes with a challenging set of constraints: a complex geometry with walls and inlets and outlets at arbitrary orientations with respect to the lattice, intermediate Reynolds (Re) number, and unsteady flow. Simple bounce-back is one of the most commonly used, simplest, and most computationally efficient boundary conditions, but many others have been proposed. We implement three other methods applicable to complex geometries [Guo, Zheng, and Shi, Phys. Fluids 14, 2007 (2002), 10.1063/1.1471914; Bouzidi, Firdaouss, and Lallemand, Phys. Fluids 13, 3452 (2001), 10.1063/1.1399290; Junk and Yang, Phys. Rev. E 72, 066701 (2005), 10.1103/PhysRevE.72.066701] in our open-source application hemelb. We use these to simulate Poiseuille and Womersley flows in a cylindrical pipe with an arbitrary orientation at physiologically relevant Re number (1-300) and Womersley (4-12) numbers and steady flow in a curved pipe at relevant Dean number (100-200) and compare the accuracy to analytical solutions. We find that both the Bouzidi-Firdaouss-Lallemand (BFL) and Guo-Zheng-Shi (GZS) methods give second-order convergence in space while simple bounce-back degrades to first order. The BFL method appears to perform better than GZS in unsteady flows and is significantly less computationally expensive. The Junk-Yang method shows poor stability at larger Re number and so cannot be recommended here. The choice of collision operator (lattice Bhatnagar-Gross-Krook vs multiple relaxation time) and velocity set (D3Q15 vs D3Q19 vs D3Q27) does not significantly affect the accuracy in the problems studied.

Splitting a colon geometry with multiplanar clipping

NASA Astrophysics Data System (ADS)

Ahn, David K.; Vining, David J.; Ge, Yaorong; Stelts, David R.

1998-06-01

Virtual colonoscopy, a recent three-dimensional (3D) visualization technique, has provided radiologists with a unique diagnostic tool. Using this technique, a radiologist can examine the internal morphology of a patient's colon by navigating through a surface-rendered model that is constructed from helical computed tomography image data. Virtual colonoscopy can be used to detect early forms of colon cancer in a way that is less invasive and expensive compared to conventional endoscopy. However, the common approach of 'flying' through the colon lumen to visually search for polyps is tedious and time-consuming, especially when a radiologist loses his or her orientation within the colon. Furthermore, a radiologist's field of view is often limited by the 3D camera position located inside the colon lumen. We have developed a new technique, called multi-planar geometry clipping, that addresses these problems. Our algorithm divides a complex colon anatomy into several smaller segments, and then splits each of these segments in half for display on a static medium. Multi-planar geometry clipping eliminates virtual colonoscopy's dependence upon expensive, real-time graphics workstations by enabling radiologists to globally inspect the entire internal surface of the colon from a single viewpoint.

Three-Dimensional Bioprinting: Toward the Era of Manufacturing Human Organs as Spare Parts for Healthcare and Medicine^.

PubMed

Mir, Tanveer Ahmad; Nakamura, Makoto

2017-06-01

Three-dimensional (3D) printing technology has been used in industrial worlds for decades. Three-dimensional bioprinting has recently received an increasing attention across the globe among researchers, academicians, students, and even the ordinary people. This emerging technique has a great potential to engineer highly organized functional bioconstructs with complex geometries and tailored components for engineering bioartificial tissues/organs for widespread applications, including transplantation, therapeutic investigation, drug development, bioassay, and disease modeling. Although many specialized 3D printers have been developed and applied to print various types of 3D tissue constructs, bioprinting technologies still have several technical challenges, including high resolution distribution of cells, controlled deposition of bioinks, suitable bioink materials, maturation of cells, and effective vascularization and innervation within engineered complex structures. In this brief review, we discuss about bioprinting approach, current limitations, and possibility of future advancements for producing engineered bioconstructs and bioartificial organs with desired functionalities.

3D printed drug delivery and testing systems - a passing fad or the future?

PubMed

Lim, Seng Han; Kathuria, Himanshu; Tan, Justin Jia Yao; Kang, Lifeng

2018-05-18

The US Food and Drug Administration approval of the first 3D printed tablet in 2015 has ignited growing interest in 3D printing, or additive manufacturing (AM), for drug delivery and testing systems. Beyond just a novel method for rapid prototyping, AM provides key advantages over traditional manufacturing of drug delivery and testing systems. These includes the ability to fabricate complex geometries to achieve variable drug release kinetics; ease of personalising pharmacotherapy for patient and lowering the cost for fabricating personalised dosages. Furthermore, AM allows fabrication of complex and micron-sized tissue scaffolds and models for drug testing systems that closely resemble in vivo conditions. However, there are several limitations such as regulatory concerns that may impede the progression to market. Here, we provide an overview of the advantages of AM drug delivery and testing, as compared to traditional manufacturing techniques. Also, we discuss the key challenges and future directions for AM enabled pharmaceutical applications. Copyright © 2018 Elsevier B.V. All rights reserved.

Molecular structure, natural bond analysis, vibrational and electronic spectra, surface enhanced Raman scattering and Mulliken atomic charges of the normal modes of [Mn(DDTC)2] complex.

PubMed

Téllez S, Claudio A; Costa, Anilton C; Mondragón, M A; Ferreira, Glaucio B; Versiane, O; Rangel, J L; Lima, G Müller; Martin, A A

2016-12-05

Theoretical and experimental bands have been assigned for the Fourier Transform Infrared and Raman spectra of the bis(diethyldithiocarbamate)Mn(II) complex, [Mn(DDTC)2]. The calculations have been based on the DFT/B3LYP method, second derivative spectra and band deconvolution analysis. The UV-vis experimental spectra were measured in acetonitrile solution, and the calculated electronic spectrum was obtained using the TD/B3LYP method with 6-311G(d, p) basis set for all atoms. Charge transfer bands and those d-d spin forbidden were assigned in the UV-vis spectrum. The natural bond orbital analysis was carried out using the DFT/B3LYP method and the Mn(II) hybridization leading to the planar geometry of the framework was discussed. Surface enhanced Raman scattering (SERS) was also performed. Mulliken charges of the normal modes were obtained and related to the SERS enhanced bands. Copyright © 2016 Elsevier B.V. All rights reserved.

Thermal and mechanical properties of selected 3D printed thermoplastics in the cryogenic temperature regime

NASA Astrophysics Data System (ADS)

Weiss, K.-P.; Bagrets, N.; Lange, C.; Goldacker, W.; Wohlgemuth, J.

2015-12-01

Insulating materials for use in cryogenic boundary conditions are still limited to a proved selection as Polyamid, Glasfiber reinforced resins, PEEK, Vespel etc. These materials are usually formed to parts by mechanical machining or sometimes by cast methods. Shaping complex geometries in one piece is limited. Innovative 3D printing is now an upcoming revolutionary technology to construct functional parts from a couple of thermoplastic materials as ABS, Nylon and others which possess quite good mechanical stability and allow realizing very complex shapes with very subtle details. Even a wide range of material mixtures is an option and thermal treatments can be used to finish the material structure for higher performance. The use of such materials in cryogenic environment is very attractive but so far poor experience exists. In this paper, first investigations of the thermal conductivity, expansion and mechanical strength are presented for a few selected commercial 3D material samples to evaluate their application prospects in the cryogenic temperature regime.

Off-fault plasticity in three-dimensional dynamic rupture simulations using a modal Discontinuous Galerkin method on unstructured meshes: Implementation, verification, and application

NASA Astrophysics Data System (ADS)

Wollherr, Stephanie; Gabriel, Alice-Agnes; Uphoff, Carsten

2018-05-01

The dynamics and potential size of earthquakes depend crucially on rupture transfers between adjacent fault segments. To accurately describe earthquake source dynamics, numerical models can account for realistic fault geometries and rheologies such as nonlinear inelastic processes off the slip interface. We present implementation, verification, and application of off-fault Drucker-Prager plasticity in the open source software SeisSol (www.seissol.org). SeisSol is based on an arbitrary high-order derivative modal Discontinuous Galerkin (ADER-DG) method using unstructured, tetrahedral meshes specifically suited for complex geometries. Two implementation approaches are detailed, modelling plastic failure either employing sub-elemental quadrature points or switching to nodal basis coefficients. At fine fault discretizations the nodal basis approach is up to 6 times more efficient in terms of computational costs while yielding comparable accuracy. Both methods are verified in community benchmark problems and by three dimensional numerical h- and p-refinement studies with heterogeneous initial stresses. We observe no spectral convergence for on-fault quantities with respect to a given reference solution, but rather discuss a limitation to low-order convergence for heterogeneous 3D dynamic rupture problems. For simulations including plasticity, a high fault resolution may be less crucial than commonly assumed, due to the regularization of peak slip rate and an increase of the minimum cohesive zone width. In large-scale dynamic rupture simulations based on the 1992 Landers earthquake, we observe high rupture complexity including reverse slip, direct branching, and dynamic triggering. The spatio-temporal distribution of rupture transfers are altered distinctively by plastic energy absorption, correlated with locations of geometrical fault complexity. Computational cost increases by 7% when accounting for off-fault plasticity in the demonstrating application. Our results imply that the combination of fully 3D dynamic modelling, complex fault geometries, and off-fault plastic yielding is important to realistically capture dynamic rupture transfers in natural fault systems.

MICROWAVE SPECTRA AND GEOMETRIES OF C2H_{2\\cdots AgI} and C2H_{4\\cdots AgI}

NASA Astrophysics Data System (ADS)

Stephens, Susanna L.; Tew, David Peter; Walker, Nick; Legon, Anthony

2015-06-01

A chirped-pulse Fourier transform microwave spectrometer has been used to measure the microwave spectra of both C2H_{2\\cdots AgI} and C2H_{4\\cdots AgI}. These complexes are generated via laser ablation at 532 nm of a silver surface in the presence of CF3I and either C2H_{2} or C2H_{4} and argon and are stabilized by a supersonic expansion. Rotational (A0, B0, C0) and centrifugal distortion constants (ΔJ and ΔJK) of each molecule have been determined as well the nuclear electric quadrupole coupling constants the iodine atom (χaa(I) and χbb-χcc(I)). The spectrum of each molecule is consistent with a C2v structure in which the metal atom interacts with the π-orbital of the ethene or ethyne molecule. Isotopic substitutions of atoms within the C2H_{2} or C2H_{4} subunits are in progress and in conjunction with high level ab initio calculations will allow for accurate determination of the geometry of each molecule. These to complexes are put in the context of the recently studied H2S\\cdots AgI, OC\\cdotsAgI, H3N\\cdots AgI and (CH3)_{3N\\cdots AgI}. S.Z. Riaz, S.L. Stephens, W. Mizukami, D.P. Tew, N.R. Walker, A.C. Legon, Chem. Phys. Let., 531, 1-12 (2012) S.L. Stephens, W. Mizukami, D.P. Tew, N.R. Walker, A.C. Legon, J. Chem. Phys., 136(6), 064306 (2012) D.M. Bittner, D.P. Zaleski, S.L. Stephens, N.R. Walker, A.C. Legon, Study in progress.

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.

Study of capabilities and limitations of 3D printing technology

NASA Astrophysics Data System (ADS)

Lemu, H. G.

2012-04-01

3D printing is one of the developments in rapid prototyping technology. The inception and development of the technology has highly assisted the product development phase of product design and manufacturing. The technology is particularly important in educating product design and 3D modeling because it helps students to visualize their design idea, to enhance their creative design process and enables them to touch and feel the result of their innovative work. The availability of many 3D printers on the market has created a certain level of challenge for the user. Among others, complexity of part geometry, material type, compatibility with 3D CAD models and other technical aspects still need in-depth study. This paper presents results of the experimental work on the capabilities and limitations of the Z510 3D printer from Z-corporation. Several parameters such as dimensional and geometrical accuracy, surface quality and strength as a function of model size, orientation and file exchange format are closely studied.

Fracture Analysis of Semi-Elliptical Surface Cracks in Ductile Materials

NASA Technical Reports Server (NTRS)

Daniewicz, S. R.; Newman, J. C., Jr.; Leach, A. M.

2004-01-01

Accurate life assessment of structural components may require advanced life prediction criteria and methodologies. Structural components often exhibit several different types of defects, among the most prevalent being surface cracks. A semi-elliptical surface crack subjected to monotonic loading will exhibit stable crack growth until the crack has reached a critical size, at which the crack loses stability and fracture ensues (Newman, 2000). The shape and geometry of the flaw are among the most influential factors. When considering simpler crack configurations, such as a through-the-thickness crack, a three-dimensional (3D) geometry may be modeled under the approximation of two-dimensional (2D) plane stress or plane strain. The more complex surface crack is typically modeled numerically with the Finite Element Method (FEM). A semi-elliptical surface crack is illustrated in Figure 1-1.

A Comparison of Ultrasound Tomography Methods in Circular Geometry

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

Leach, R R; Azevedo, S G; Berryman, J G

2002-01-24

Extremely high quality data was acquired using an experimental ultrasound scanner developed at Lawrence Livermore National Laboratory using a 2D ring geometry with up to 720 transmitter/receiver transducer positions. This unique geometry allows reflection and transmission modes and transmission imaging and quantification of a 3D volume using 2D slice data. Standard image reconstruction methods were applied to the data including straight-ray filtered back projection, reflection tomography, and diffraction tomography. Newer approaches were also tested such as full wave, full wave adjoint method, bent-ray filtered back projection, and full-aperture tomography. A variety of data sets were collected including a formalin-fixed humanmore » breast tissue sample, a commercial ultrasound complex breast phantom, and cylindrical objects with and without inclusions. The resulting reconstruction quality of the images ranges from poor to excellent. The method and results of this study are described including like-data reconstructions produced by different algorithms with side-by-side image comparisons. Comparisons to medical B-scan and x-ray CT scan images are also shown. Reconstruction methods with respect to image quality using resolution, noise, and quantitative accuracy, and computational efficiency metrics will also be discussed.« less

3D mapping, hydrodynamics and modelling of the freshwater-brine mixing zone in salt flats similar to the Salar de Atacama (Chile)

NASA Astrophysics Data System (ADS)

Marazuela, M. A.; Vázquez-Suñé, E.; Custodio, E.; Palma, T.; García-Gil, A.; Ayora, C.

2018-06-01

Salt flat brines are a major source of minerals and especially lithium. Moreover, valuable wetlands with delicate ecologies are also commonly present at the margins of salt flats. Therefore, the efficient and sustainable exploitation of the brines they contain requires detailed knowledge about the hydrogeology of the system. A critical issue is the freshwater-brine mixing zone, which develops as a result of the mass balance between the recharged freshwater and the evaporating brine. The complex processes occurring in salt flats require a three-dimensional (3D) approach to assess the mixing zone geometry. In this study, a 3D map of the mixing zone in a salt flat is presented, using the Salar de Atacama as an example. This mapping procedure is proposed as the basis of computationally efficient three-dimensional numerical models, provided that the hydraulic heads of freshwater and mixed waters are corrected based on their density variations to convert them into brine heads. After this correction, the locations of lagoons and wetlands that are characteristic of the marginal zones of the salt flats coincide with the regional minimum water (brine) heads. The different morphologies of the mixing zone resulting from this 3D mapping have been interpreted using a two-dimensional (2D) flow and transport numerical model of an idealized cross-section of the mixing zone. The result of the model shows a slope of the mixing zone that is similar to that obtained by 3D mapping and lower than in previous models. To explain this geometry, the 2D model was used to evaluate the effects of heterogeneity in the mixing zone geometry. The higher the permeability of the upper aquifer is, the lower the slope and the shallower the mixing zone become. This occurs because most of the freshwater lateral recharge flows through the upper aquifer due to its much higher transmissivity, thus reducing the freshwater head. The presence of a few meters of highly permeable materials in the upper part of these hydrogeological systems, such as alluvial fans or karstified evaporites that are frequently associated with the salt flats, is enough to greatly modify the geometry of the saline interface.

Advanced Infusion Techniques with 3-D Printed Tooling

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

Nuttall, David; Elliott, Amy; Post, Brian K.

The manufacturing of tooling for large, contoured surfaces for fiber-layup applications requires significant effort to understand the geometry and then to subtractively manufacture the tool. Traditional methods for the auto industry use clay that is hand sculpted. In the marine pleasure craft industry, the exterior of the model is formed from a foam lay-up that is either hand cut or machined to create smooth lines. Engineers and researchers at Oak Ridge National Laboratory s Manufacturing Demonstration Facility (ORNL MDF) collaborated with Magnum Venus Products (MVP) in the development of a process for reproducing legacy whitewater adventure craft via digital scanningmore » and large scale 3-D printed layup molds. The process entailed 3D scanning a legacy canoe form, converting that form to a CAD model, additively manufacturing (3-D Print) the mold tool, and subtractively finishing the mold s transfer surfaces. Future work will include applying a gelcoat to the mold transfer surface and infusing using vacuum assisted resin transfer molding, or VARTM principles, to create a watertight vessel. The outlined steps were performed on a specific canoe geometry found by MVP s principal participant. The intent of utilizing this geometry is to develop an energy efficient and marketable process for replicating complex shapes, specifically focusing on this particular watercraft, and provide a finished product for demonstration to the composites industry. The culminating part produced through this agreement has been slated for public presentation and potential demonstration at the 2016 CAMX (Composites and Advanced Materials eXpo) exposition in Anaheim, CA. Phase I of this collaborative research and development agreement (MDF-15-68) was conducted under CRADA NFE-15-05575 and was initiated on May 7, 2015, with an introduction to the MVP product line, and concluded in March of 2016 with the printing of and processing of a canoe mold. The project partner Magnum Venous Products (MVP) is a small business. Phase II as discussed herein is under consideration by MVP as of this writing. Overall, it is anticipated that developing this process for manufacturing tooling for complex contoured surfaces has applicability to naval and other watercraft as well as bathrooms and large trucks.« less

Analysis of LH Launcher Arrays (Like the ITER One) Using the TOPLHA Code

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

Maggiora, R.; Milanesio, D.; Vecchi, G.

2009-11-26

TOPLHA (Torino Polytechnic Lower Hybrid Antenna) code is an innovative tool for the 3D/1D simulation of Lower Hybrid (LH) antennas, i.e. accounting for realistic 3D waveguides geometry and for accurate 1D plasma models, and without restrictions on waveguide shape, including curvature. This tool provides a detailed performances prediction of any LH launcher, by computing the antenna scattering parameters, the current distribution, electric field maps and power spectra for any user-specified waveguide excitation. In addition, a fully parallelized and multi-cavity version of TOPLHA permits the analysis of large and complex waveguide arrays in a reasonable simulation time. A detailed analysis ofmore » the performances of the proposed ITER LH antenna geometry has been carried out, underlining the strong dependence of the antenna input parameters with respect to plasma conditions. A preliminary optimization of the antenna dimensions has also been accomplished. Electric current distribution on conductors, electric field distribution at the interface with plasma, and power spectra have been calculated as well. The analysis shows the strong capabilities of the TOPLHA code as a predictive tool and its usefulness to LH launcher arrays detailed design.« less

Development and characterization of a 3D multicell microtissue culture model of airway smooth muscle.

PubMed

West, Adrian R; Zaman, Nishat; Cole, Darren J; Walker, Matthew J; Legant, Wesley R; Boudou, Thomas; Chen, Christopher S; Favreau, John T; Gaudette, Glenn R; Cowley, Elizabeth A; Maksym, Geoffrey N

2013-01-01

Airway smooth muscle (ASM) cellular and molecular biology is typically studied with single-cell cultures grown on flat 2D substrates. However, cells in vivo exist as part of complex 3D structures, and it is well established in other cell types that altering substrate geometry exerts potent effects on phenotype and function. These factors may be especially relevant to asthma, a disease characterized by structural remodeling of the airway wall, and highlights a need for more physiologically relevant models of ASM function. We utilized a tissue engineering platform known as microfabricated tissue gauges to develop a 3D culture model of ASM featuring arrays of ∼0.4 mm long, ∼350 cell "microtissues" capable of simultaneous contractile force measurement and cell-level microscopy. ASM-only microtissues generated baseline tension, exhibited strong cellular organization, and developed actin stress fibers, but lost structural integrity and dissociated from the cantilevers within 3 days. Addition of 3T3-fibroblasts dramatically improved survival times without affecting tension development or morphology. ASM-3T3 microtissues contracted similarly to ex vivo ASM, exhibiting reproducible responses to a range of contractile and relaxant agents. Compared with 2D cultures, microtissues demonstrated identical responses to acetylcholine and KCl, but not histamine, forskolin, or cytochalasin D, suggesting that contractility is regulated by substrate geometry. Microtissues represent a novel model for studying ASM, incorporating a physiological 3D structure, realistic mechanical environment, coculture of multiple cells types, and comparable contractile properties to existing models. This new model allows for rapid screening of biochemical and mechanical factors to provide insight into ASM dysfunction in asthma.

Synthesis, characterization, antimicrobial activity and carbonic anhydrase enzyme inhibitor effects of salicilaldehyde-N-methyl p-toluenesulfonylhydrazone and its Palladium(II), Cobalt(II) complexes

NASA Astrophysics Data System (ADS)

Alyar, Saliha; Adem, Şevki

2014-10-01

We report the synthesis of the ligand, salicilaldehyde-N-methyl p-toluenesulfonylhydrazone (salptsmh) derived from p-toluenesulfonicacid-1-methylhydrazide (ptsmh) and its Pd(II) and Co(II) metal complexes were synthesized for the first time. The structure of the ligand and their complexes were investigated using elemental analysis, magnetic susceptibility, molar conductance and spectral (IR, NMR and LC-MS) measurements. Salptsmh has also been characterized by single crystal X-ray diffraction. 1H and 13C shielding tensors for crystal structure were calculated with GIAO/DFT/B3LYP/6-311++G(d,p) methods in CDCl3. The complexes were found to have general composition [ML2]. The results of elemental analysis showed 1:2 (metal/ligand) stoichiometry for all the complex. Magnetic and spectral data indicate a square planar geometry for Pd(II) complex and a distorted tetrahedral geometry for Co(II) complexes. The ligand and its metal chelates have been screened for their antimicrobial activities using the disk diffusion method against the selected Gram positive bacteria: Bacillus subtilis, Bacillus cereus, Staphylococcus aureus, Enterococcus faecalis, Gram negative bacteria: Eschericha coli, Pseudomonas aeruginosa, Klebsiella pneumonia. The inhibition activities of these compounds on carbonic anhydrase II (CA II) and carbonic anhydrase I (CA I) have been investigated by comparing IC50 and Ki values and it has been found that Pd(II) complex have more enzyme inhibition efficiency than salptsmh and Co(II) complex.

Accurate determination of the binding energy of the formic acid dimer: The importance of geometry relaxation

NASA Astrophysics Data System (ADS)

Kalescky, Robert; Kraka, Elfi; Cremer, Dieter

2014-02-01

The formic acid dimer in its C2h-symmetrical cyclic form is stabilized by two equivalent H-bonds. The currently accepted interaction energy is 18.75 kcal/mol whereas the experimental binding energy D0 value is only 14.22 ±0.12 kcal/mol [F. Kollipost, R. W. Larsen, A. V. Domanskaya, M. Nörenberg, and M. A. Suhm, J. Chem. Phys. 136, 151101 (2012)]. Calculation of the binding energies De and D0 at the CCSD(T) (Coupled Cluster with Single and Double excitations and perturbative Triple excitations)/CBS (Complete Basis Set) level of theory, utilizing CCSD(T)/CBS geometries and the frequencies of the dimer and monomer, reveals that there is a 3.2 kcal/mol difference between interaction energy and binding energy De, which results from (i) not relaxing the geometry of the monomers upon dissociation of the dimer and (ii) approximating CCSD(T) correlation effects with MP2. The most accurate CCSD(T)/CBS values obtained in this work are De = 15.55 and D0 = 14.32 kcal/mol where the latter binding energy differs from the experimental value by 0.1 kcal/mol. The necessity of employing augmented VQZ and VPZ calculations and relaxing monomer geometries of H-bonded complexes upon dissociation to obtain reliable binding energies is emphasized.

Characterization of Trinuclear Oxo Bridged Cobalt Complexes in Isolation

NASA Astrophysics Data System (ADS)

Lang, Johannes; Fries, Daniela V.; Niedner-Schatteburg, Gereon

2018-05-01

This study elucidates molecular structures, fragmentation pathways and relative stabilities of isolated trinuclear oxo bridged cobalt complexes of the structural type [Co3O(OAc)6(Py)n]+ (OAc=acetate, Py=pyridine, n=0, 1, 2, 3). We present infrared multiple photon dissociation (IR-MPD) spectra in combination with quantum chemical calculations. They indicate that the coordination of axial pyridine ligands to the [Co3O(OAc)6]+ subunit disturbs the triangular geometry of the Co3O core. [Co3O(OAc)6]+ exhibits a nearly equilateral triangular Co3O core geometry. The coordination of one or two pyridine ligands disturbs this arrangement resulting in isosceles triangular Co3O core geometries (in the cases of n=1 and 2). Coordination of three pyridine ligands (n=3) results in an equilateral triangular Co3O core geometry as in the case of n=0. Collision induced dissociation (CID) studies reveal that the complexes undergo a consecutive elimination of pyridine and acetate ligands with increasing excitation energy. Relative stabilities of the complexes decrease with the number of coordinated pyridine ligands. The presented results help to gain a fundamental insight into the molecular structure of trinuclear oxo bridged cobalt complexes void of any external effects such as crystal packing or solvation.

Efficient Modeling of Gravity Fields Caused by Sources with Arbitrary Geometry and Arbitrary Density Distribution

NASA Astrophysics Data System (ADS)

Wu, Leyuan

2018-01-01

We present a brief review of gravity forward algorithms in Cartesian coordinate system, including both space-domain and Fourier-domain approaches, after which we introduce a truly general and efficient algorithm, namely the convolution-type Gauss fast Fourier transform (Conv-Gauss-FFT) algorithm, for 2D and 3D modeling of gravity potential and its derivatives due to sources with arbitrary geometry and arbitrary density distribution which are defined either by discrete or by continuous functions. The Conv-Gauss-FFT algorithm is based on the combined use of a hybrid rectangle-Gaussian grid and the fast Fourier transform (FFT) algorithm. Since the gravity forward problem in Cartesian coordinate system can be expressed as continuous convolution-type integrals, we first approximate the continuous convolution by a weighted sum of a series of shifted discrete convolutions, and then each shifted discrete convolution, which is essentially a Toeplitz system, is calculated efficiently and accurately by combining circulant embedding with the FFT algorithm. Synthetic and real model tests show that the Conv-Gauss-FFT algorithm can obtain high-precision forward results very efficiently for almost any practical model, and it works especially well for complex 3D models when gravity fields on large 3D regular grids are needed.

Vortex dynamics in the near-wake of tabs with various geometries using 2D and 3D PIV

NASA Astrophysics Data System (ADS)

Pagan-Vazquez, Axy; Khovalyg, Dolaana; Marsh, Charles; Hamed, Ali M.; Chamorro, Leonardo P.

2016-11-01

The vortex dynamics and turbulence statistics in the near-wake of rectangular, trapezoidal, triangular, and ellipsoidal tabs were studied in a refractive-index-matching channel at Re = 2000 and 13000, based on the tab height. The tabs share the same bulk dimensions including a 17 mm height, a 28 mm base width, and a 24.5o angle. 3D PIV was used to study the mean flow and dominant large-scale vortices, while high-spatial resolution planar PIV was used to quantify high-order statistics. The results show the coexistence of counter-rotating vortex pair (CVP) and hairpin structures. These vortices exhibit distinctive topology and strength across Re and tab geometry. The CVP is a steady structure that grows in strength over a significantly longer distance at the low Re due to the lower turbulence levels and the delayed shedding of the hairpin vortices. These features at the low Re are associated with the presence of K-H instability that develops over three tab heights. The interaction between the hairpins and CVP is measured in 3D for the first time and shows complex coexistence. Although the CVP suffers deformation and splitting at times, it maintains its presence and leads to significant spanwise and wall-normal flows.

From conformal blocks to path integrals in the Vaidya geometry

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

Anous, Tarek; Hartman, Thomas; Rovai, Antonin

Correlators in conformal field theory are naturally organized as a sum over conformal blocks. In holographic theories, this sum must reorganize into a path integral over bulk fields and geometries. We explore how these two sums are related in the case of a point particle moving in the background of a 3d collapsing black hole. The conformal block expansion is recast as a sum over paths of the first-quantized particle moving in the bulk geometry. Off-shell worldlines of the particle correspond to subdominant contributions in the Euclidean conformal block expansion, but these same operators must be included in order tomore » correctly reproduce complex saddles in the Lorentzian theory. During thermalization, a complex saddle dominates under certain circumstances; in this case, the CFT correlator is not given by the Virasoro identity block in any channel, but can be recovered by summing heavy operators. This effectively converts the conformal block expansion in CFT from a sum over intermediate states to a sum over channels that mimics the bulk path integral.« less

From conformal blocks to path integrals in the Vaidya geometry

DOE PAGES

Anous, Tarek; Hartman, Thomas; Rovai, Antonin; ...

2017-09-04

Correlators in conformal field theory are naturally organized as a sum over conformal blocks. In holographic theories, this sum must reorganize into a path integral over bulk fields and geometries. We explore how these two sums are related in the case of a point particle moving in the background of a 3d collapsing black hole. The conformal block expansion is recast as a sum over paths of the first-quantized particle moving in the bulk geometry. Off-shell worldlines of the particle correspond to subdominant contributions in the Euclidean conformal block expansion, but these same operators must be included in order tomore » correctly reproduce complex saddles in the Lorentzian theory. During thermalization, a complex saddle dominates under certain circumstances; in this case, the CFT correlator is not given by the Virasoro identity block in any channel, but can be recovered by summing heavy operators. This effectively converts the conformal block expansion in CFT from a sum over intermediate states to a sum over channels that mimics the bulk path integral.« less

A full-wave Helmholtz model for continuous-wave ultrasound transmission.

PubMed

Huttunen, Tomi; Malinen, Matti; Kaipio, Jari P; White, Phillip Jason; Hynynen, Kullervo

2005-03-01

A full-wave Helmholtz model of continuous-wave (CW) ultrasound fields may offer several attractive features over widely used partial-wave approximations. For example, many full-wave techniques can be easily adjusted for complex geometries, and multiple reflections of sound are automatically taken into account in the model. To date, however, the full-wave modeling of CW fields in general 3D geometries has been avoided due to the large computational cost associated with the numerical approximation of the Helmholtz equation. Recent developments in computing capacity together with improvements in finite element type modeling techniques are making possible wave simulations in 3D geometries which reach over tens of wavelengths. The aim of this study is to investigate the feasibility of a full-wave solution of the 3D Helmholtz equation for modeling of continuous-wave ultrasound fields in an inhomogeneous medium. The numerical approximation of the Helmholtz equation is computed using the ultraweak variational formulation (UWVF) method. In addition, an inverse problem technique is utilized to reconstruct the velocity distribution on the transducer which is used to model the sound source in the UWVF scheme. The modeling method is verified by comparing simulated and measured fields in the case of transmission of 531 kHz CW fields through layered plastic plates. The comparison shows a reasonable agreement between simulations and measurements at low angles of incidence but, due to mode conversion, the Helmholtz model becomes insufficient for simulating ultrasound fields in plates at large angles of incidence.

Centrifugal forming and mechanical properties of silicone-based elastomers for soft robotic actuators

NASA Astrophysics Data System (ADS)

Kulkarni, Parth

This thesis describes the centrifugal forming and resulting mechanical properties of silicone-based elastomers for the manufacture of soft robotic actuators. This process is effective at removing bubbles that get entrapped within 3D-printed, enclosed molds. Conventional methods for rapid prototyping of soft robotic actuators to remove entrapped bubbles typically involve degassing under vacuum, with open-faced molds that limit the layout of formed parts to raised 2D geometries. As the functionality and complexity of soft robots increase, there is a need to mold complete 3D structures with controlled thicknesses or curvatures on multiples surfaces. In addition, characterization of the mechanical properties of common elastomers for these soft robots has lagged the development of new designs. As such, relationships between resulting material properties and processing parameters are virtually non-existent. One of the goals of this thesis is to provide guidelines and physical insights to relate the design, processing conditions, and resulting properties of soft robotic components to each other. Centrifugal forming with accelerations on the order of 100 g's is capable of forming bubble-free, true 3D components for soft robotic actuators, and resulting demonstrations in this work include an aquatic locomotor, soft gripper, and an actuator that straightens when pressurized. Finally, this work shows that the measured mechanical properties of 3D geometries fabricated within enclosed molds through centrifugal forming possess comparable mechanical properties to vacuumed materials formed from open-faced molds with raised 2D features.

Fractional modeling of viscoelasticity in 3D cerebral arteries and aneurysms

NASA Astrophysics Data System (ADS)

Yu, Yue; Perdikaris, Paris; Karniadakis, George Em

2016-10-01

We develop efficient numerical methods for fractional order PDEs, and employ them to investigate viscoelastic constitutive laws for arterial wall mechanics. Recent simulations using one-dimensional models [1] have indicated that fractional order models may offer a more powerful alternative for modeling the arterial wall response, exhibiting reduced sensitivity to parametric uncertainties compared with the integer-calculus-based models. Here, we study three-dimensional (3D) fractional PDEs that naturally model the continuous relaxation properties of soft tissue, and for the first time employ them to simulate flow structure interactions for patient-specific brain aneurysms. To deal with the high memory requirements and in order to accelerate the numerical evaluation of hereditary integrals, we employ a fast convolution method [2] that reduces the memory cost to O (log ⁡ (N)) and the computational complexity to O (Nlog ⁡ (N)). Furthermore, we combine the fast convolution with high-order backward differentiation to achieve third-order time integration accuracy. We confirm that in 3D viscoelastic simulations, the integer order models strongly depends on the relaxation parameters, while the fractional order models are less sensitive. As an application to long-time simulations in complex geometries, we also apply the method to modeling fluid-structure interaction of a 3D patient-specific compliant cerebral artery with an aneurysm. Taken together, our findings demonstrate that fractional calculus can be employed effectively in modeling complex behavior of materials in realistic 3D time-dependent problems if properly designed efficient algorithms are employed to overcome the extra memory requirements and computational complexity associated with the non-local character of fractional derivatives.

Three-dimensional printed ultrasound and photoacoustic training phantoms for vasculature access (Conference Presentation)

NASA Astrophysics Data System (ADS)

Nikitichev, Daniil I.; Xia, Wenfeng; West, Simeon J.; Desjardins, Adrien E.; Ourselin, Sebastien; Vercauteren, Tom

2017-03-01

Ultrasound (US) imaging is widely used to guide vascular access procedures such as arterial and venous cannulation. As needle visualisation with US imaging can be very challenging, it is easy to misplace the needle in the patient and it can be life threating. Photoacoustic (PA) imaging is well suited to image medical needles and catheters that are commonly used for vascular access. To improve the success rate, a certain level of proficiency is required that can be gained through extensive practice on phantoms. Unfortunately, commercial training phantoms are expensive and custom-made phantoms usually do not replicate the anatomy very well. Thus, there is a great demand for more realistic and affordable ultrasound and photoacoustic imaging phantoms for vasculature access procedures training. Three-dimensional (3D) printing can help create models that replicate complex anatomical geometries. However, the available 3D printed materials do not possess realistic tissue properties. Alternatively, tissue-mimicking materials can be employed using casting and 3D printed moulds but this approach is limited to the creation of realistic outer shapes with no replication of complex internal structures. In this study, we developed a realistic vasculature access phantom using a combination of mineral oil based materials as background tissue and a non-toxic, water dissolvable filament material to create complex vascular structure using 3D printing. US and PA images of the phantoms comprising the complex vasculature network were acquired. The results show that 3D printing can facilitate the fabrication of anatomically realistic training phantoms, with designs that can be customized and shared electronically.

Fractional modeling of viscoelasticity in 3D cerebral arteries and aneurysms

PubMed Central

Perdikaris, Paris; Karniadakis, George Em

2017-01-01

We develop efficient numerical methods for fractional order PDEs, and employ them to investigate viscoelastic constitutive laws for arterial wall mechanics. Recent simulations using one-dimensional models [1] have indicated that fractional order models may offer a more powerful alternative for modeling the arterial wall response, exhibiting reduced sensitivity to parametric uncertainties compared with the integer-calculus-based models. Here, we study three-dimensional (3D) fractional PDEs that naturally model the continuous relaxation properties of soft tissue, and for the first time employ them to simulate flow structure interactions for patient-specific brain aneurysms. To deal with the high memory requirements and in order to accelerate the numerical evaluation of hereditary integrals, we employ a fast convolution method [2] that reduces the memory cost to O(log(N)) and the computational complexity to O(N log(N)). Furthermore, we combine the fast convolution with high-order backward differentiation to achieve third-order time integration accuracy. We confirm that in 3D viscoelastic simulations, the integer order models strongly depends on the relaxation parameters, while the fractional order models are less sensitive. As an application to long-time simulations in complex geometries, we also apply the method to modeling fluid–structure interaction of a 3D patient-specific compliant cerebral artery with an aneurysm. Taken together, our findings demonstrate that fractional calculus can be employed effectively in modeling complex behavior of materials in realistic 3D time-dependent problems if properly designed efficient algorithms are employed to overcome the extra memory requirements and computational complexity associated with the non-local character of fractional derivatives. PMID:29104310

Complex crustal structures: their 3D grav/mag modelling and 3D printing

NASA Astrophysics Data System (ADS)

Götze, Hans-Jürgen; Schmidt, Sabine; Menzel, Peter

2017-04-01

Our new techniques for modelling and visualization are user-friendly because they are highly interactive, ideally real-time and topology conserving and can be used for both flat and spherical models in 3D. These are important requirements for joint inversion for gravity and magnetic modelling of fields and their derivatives, constrained by seismic and structural input from independent data sources. A borehole tool for magnetic and gravity modelling will also be introduced. We are already close to satisfying the demand of treating several geophysical methods in a single model for subsurface evaluation purposes and aim now for fulfilling most of the constraints: consistency of modelling results and measurements and geological plausibility as well. For 3D modelling, polyhedrons built by triangles are used. All elements of the gravity and magnetic tensors can be included. In the modelling interface, after geometry changes the effect on the model is quickly updated because only the changed triangles have to be recalculated. Because of the triangular model structure, our approach can handle complex structures very well and flexible (e.g. overhangs of salt domes or plumes). For regional models, the use of spherical geometries and calculations is necessary and available. 3D visualization is performed with a 3D-printer (Ultimaker 2) and gives new insights into even rather complicated Earth subsurface structures. Inversion can either be run over the whole model, but typically it is used in smaller parts of the model, helping to solve local problems and/or proving/disproving local hypotheses. The basic principles behind this interactive approach are high performance optimized algorithms (CMA-ES: Covariance-matrix-adoption-evolution-strategy). The efficiency of the algorithm is rather good in terms of stable convergence due to topological model validity. Potential field modelling is always influenced by edge effects. To avoid this, a simple but very robust method has been developed: Derive a density/susceptibility-depth function by taking the mean value of the borders of depth slices through the model. The focus of the presentation is set on two practical examples: From the international KTB - Project, Germanýs deep continental borehole as well as a very complex salt structure in the Northwest German Basin.

Three-dimensional reconstruction of highly complex microscopic samples using scanning electron microscopy and optical flow estimation.

PubMed

Baghaie, Ahmadreza; Pahlavan Tafti, Ahmad; Owen, Heather A; D'Souza, Roshan M; Yu, Zeyun

2017-01-01

Scanning Electron Microscope (SEM) as one of the major research and industrial equipment for imaging of micro-scale samples and surfaces has gained extensive attention from its emerge. However, the acquired micrographs still remain two-dimensional (2D). In the current work a novel and highly accurate approach is proposed to recover the hidden third-dimension by use of multi-view image acquisition of the microscopic samples combined with pre/post-processing steps including sparse feature-based stereo rectification, nonlocal-based optical flow estimation for dense matching and finally depth estimation. Employing the proposed approach, three-dimensional (3D) reconstructions of highly complex microscopic samples were achieved to facilitate the interpretation of topology and geometry of surface/shape attributes of the samples. As a byproduct of the proposed approach, high-definition 3D printed models of the samples can be generated as a tangible means of physical understanding. Extensive comparisons with the state-of-the-art reveal the strength and superiority of the proposed method in uncovering the details of the highly complex microscopic samples.

Simulating Irregular Source Geometries for Ionian Plumes

NASA Astrophysics Data System (ADS)

McDoniel, W. J.; Goldstein, D. B.; Varghese, P. L.; Trafton, L. M.; Buchta, D. A.; Freund, J.; Kieffer, S. W.

2011-05-01

Volcanic plumes on Io respresent a complex rarefied flow into a near-vacuum in the presence of gravity. A 3D Direct Simulation Monte Carlo (DSMC) method is used to investigate the gas dynamics of such plumes, with a focus on the effects of source geometry on far-field deposition patterns. A rectangular slit and a semicircular half annulus are simulated to illustrate general principles, especially the effects of vent curvature on deposition ring structure. Then two possible models for the giant plume Pele are presented. One is a curved line source corresponding to an IR image of a particularly hot region in the volcano's caldera and the other is a large area source corresponding to the entire caldera. The former is seen to produce the features seen in observations of Pele's ring, but with an error in orientation. The latter corrects the error in orientation, but loses some structure. A hybrid simulation of 3D slit flow is also discussed.

Photoinduced charge-transfer electronic excitation of tetracyanoethylene/tetramethylethylene complex in dichloromethane

NASA Astrophysics Data System (ADS)

Xu, Long-Kun; Bi, Ting-Jun; Ming, Mei-Jun; Wang, Jing-Bo; Li, Xiang-Yuan

2017-07-01

Based on the previous work on nonequilibrium solvation model by the authors, Intermolecular charge-transfer electronic excitation of tetracyanoethylene (TCE)/tetramethylethylene (TME) π -stacked complex in dichloromethane (DCM) has been investigated. For weak interaction correction, dispersion corrected functional DFT-D3 is adopted for geometry optimization. In order to identify the excitation metric, dipole moment components of each Cartesian direction, atomic charge, charge separation and Δr index are analyzed for TCE/TME complex. Calculation shows that the calculated excitation energy is dependent on the functional choice, when conjuncted with suitable time-dependent density functional, the modified nonequilibrium expression gives satisfied results for intermolecular charge-transfer electronic excitation.

Interfacing 3D micro/nanochannels with a branch-shaped reservoir enhances fluid and mass transport

NASA Astrophysics Data System (ADS)

Kumar, Prasoon; Gandhi, Prasanna S.; Majumder, Mainak

2017-01-01

Three-dimensional (3D) micro/nanofluidic devices can accelerate progress in numerous fields such as tissue engineering, drug delivery, self-healing and cooling devices. However, efficient connections between networks of micro/nanochannels and external fluidic ports are key to successful applications of 3D micro/nanofluidic devices. Therefore, in this work, the extent of the role of reservoir geometry in interfacing with vascular (micro/nanochannel) networks, and in the enabling of connections with external fluidic ports while maintaining the compactness of devices, has been experimentally and theoretically investigated. A statistical modelling suggested that a branch-shaped reservoir demonstrates enhanced interfacing with vascular networks when compared to other regular geometries of reservoirs. Time-lapse dye flow experiments by capillary action through fabricated 3D micro/nanofluidic devices confirmed the connectivity of branch-shaped reservoirs with micro/nanochannel networks in fluidic devices. This demonstrated a ~2.2-fold enhancement of the volumetric flow rate in micro/nanofluidic networks when interfaced to branch-shaped reservoirs over rectangular reservoirs. The enhancement is due to a ~2.8-fold increase in the perimeter of the reservoirs. In addition, the mass transfer experiments exhibited a ~1.7-fold enhancement in solute flux across 3D micro/nanofluidic devices that interfaced with branch-shaped reservoirs when compared to rectangular reservoirs. The fabrication of 3D micro/nanofluidic devices and their efficient interfacing through branch-shaped reservoirs to an external fluidic port can potentially enable their use in complex applications, in which enhanced surface-to-volume interactions are desirable.

DG-AMMOS: a new tool to generate 3d conformation of small molecules using distance geometry and automated molecular mechanics optimization for in silico screening.

PubMed

Lagorce, David; Pencheva, Tania; Villoutreix, Bruno O; Miteva, Maria A

2009-11-13

Discovery of new bioactive molecules that could enter drug discovery programs or that could serve as chemical probes is a very complex and costly endeavor. Structure-based and ligand-based in silico screening approaches are nowadays extensively used to complement experimental screening approaches in order to increase the effectiveness of the process and facilitating the screening of thousands or millions of small molecules against a biomolecular target. Both in silico screening methods require as input a suitable chemical compound collection and most often the 3D structure of the small molecules has to be generated since compounds are usually delivered in 1D SMILES, CANSMILES or in 2D SDF formats. Here, we describe the new open source program DG-AMMOS which allows the generation of the 3D conformation of small molecules using Distance Geometry and their energy minimization via Automated Molecular Mechanics Optimization. The program is validated on the Astex dataset, the ChemBridge Diversity database and on a number of small molecules with known crystal structures extracted from the Cambridge Structural Database. A comparison with the free program Balloon and the well-known commercial program Omega generating the 3D of small molecules is carried out. The results show that the new free program DG-AMMOS is a very efficient 3D structure generator engine. DG-AMMOS provides fast, automated and reliable access to the generation of 3D conformation of small molecules and facilitates the preparation of a compound collection prior to high-throughput virtual screening computations. The validation of DG-AMMOS on several different datasets proves that generated structures are generally of equal quality or sometimes better than structures obtained by other tested methods.

Consistency between 2D-3D Sediment Transport models

NASA Astrophysics Data System (ADS)

Villaret, Catherine; Jodeau, Magali

2017-04-01

Sediment transport models have been developed and applied by the engineering community to estimate transport rates and morphodynamic bed evolutions in river flows, coastal and estuarine conditions. Environmental modelling systems like the open-source Telemac modelling system include a hierarchy of models from 1D (Mascaret), 2D (Telemac-2D/Sisyphe) and 3D (Telemac-3D/Sedi-3D) and include a wide range of processes to represent sediment flow interactions under more and more complex situations (cohesive, non-cohesive and mixed sediment). Despite some tremendous progresses in the numerical techniques and computing resources, the quality/accuracy of model results mainly depend on the numerous choices and skills of the modeler. In complex situations involving stratification effects, complex geometry, recirculating flows… 2D model assumptions are no longer valid. A full 3D turbulent flow model is then required in order to capture the vertical mixing processes and to represent accurately the coupled flow/sediment distribution. However a number of theoretical and numerical difficulties arise when dealing with sediment transport modelling in 3D which will be high-lighted : (1) Dependency of model results to the vertical grid refinement and choice of boundary conditions and numerical scheme (2) The choice of turbulence model determines also the sediment vertical distribution which is governed by a balance between the downward settling term and upward turbulent diffusion. (3) The use of different numerical schemes for both hydrodynamics (mean and turbulent flow) and sediment transport modelling can lead to some inconsistency including a mismatch in the definition of numerical cells and definition of boundary conditions. We discuss here those present issues and present some detailed comparison between 2D and 3D simulations on a set of validation test cases which are available in the Telemac 7.2 release using both cohesive and non-cohesive sediments.

A case study on topology optimized design for additive manufacturing

NASA Astrophysics Data System (ADS)

Gebisa, A. W.; Lemu, H. G.

2017-12-01

Topology optimization is an optimization method that employs mathematical tools to optimize material distribution in a part to be designed. Earlier developments of topology optimization considered conventional manufacturing techniques that have limitations in producing complex geometries. This has hindered the topology optimization efforts not to fully be realized. With the emergence of additive manufacturing (AM) technologies, the technology that builds a part layer upon a layer directly from three dimensional (3D) model data of the part, however, producing complex shape geometry is no longer an issue. Realization of topology optimization through AM provides full design freedom for the design engineers. The article focuses on topologically optimized design approach for additive manufacturing with a case study on lightweight design of jet engine bracket. The study result shows that topology optimization is a powerful design technique to reduce the weight of a product while maintaining the design requirements if additive manufacturing is considered.

A comparison of DXA and CT based methods for estimating the strength of the femoral neck in post-menopausal women

PubMed Central

Danielson, Michelle E.; Beck, Thomas J.; Karlamangla, Arun S.; Greendale, Gail A.; Atkinson, Elizabeth J.; Lian, Yinjuan; Khaled, Alia S.; Keaveny, Tony M.; Kopperdahl, David; Ruppert, Kristine; Greenspan, Susan; Vuga, Marike; Cauley, Jane A.

2013-01-01

Purpose Simple 2-dimensional (2D) analyses of bone strength can be done with dual energy x-ray absorptiometry (DXA) data and applied to large data sets. We compared 2D analyses to 3-dimensional (3D) finite element analyses (FEA) based on quantitative computed tomography (QCT) data. Methods 213 women participating in the Study of Women’s Health across the Nation (SWAN) received hip DXA and QCT scans. DXA BMD and femoral neck diameter and axis length were used to estimate geometry for composite bending (BSI) and compressive strength (CSI) indices. These and comparable indices computed by Hip Structure Analysis (HSA) on the same DXA data were compared to indices using QCT geometry. Simple 2D engineering simulations of a fall impacting on the greater trochanter were generated using HSA and QCT femoral neck geometry; these estimates were benchmarked to a 3D FEA of fall impact. Results DXA-derived CSI and BSI computed from BMD and by HSA correlated well with each other (R= 0.92 and 0.70) and with QCT-derived indices (R= 0.83–0.85 and 0.65–0.72). The 2D strength estimate using HSA geometry correlated well with that from QCT (R=0.76) and with the 3D FEA estimate (R=0.56). Conclusions Femoral neck geometry computed by HSA from DXA data corresponds well enough to that from QCT for an analysis of load stress in the larger SWAN data set. Geometry derived from BMD data performed nearly as well. Proximal femur breaking strength estimated from 2D DXA data is not as well correlated with that derived by a 3D FEA using QCT data. PMID:22810918

Image-based reconstruction of three-dimensional myocardial infarct geometry for patient-specific modeling of cardiac electrophysiology

PubMed Central

Ukwatta, Eranga; Arevalo, Hermenegild; Rajchl, Martin; White, James; Pashakhanloo, Farhad; Prakosa, Adityo; Herzka, Daniel A.; McVeigh, Elliot; Lardo, Albert C.; Trayanova, Natalia A.; Vadakkumpadan, Fijoy

2015-01-01

Purpose: Accurate three-dimensional (3D) reconstruction of myocardial infarct geometry is crucial to patient-specific modeling of the heart aimed at providing therapeutic guidance in ischemic cardiomyopathy. However, myocardial infarct imaging is clinically performed using two-dimensional (2D) late-gadolinium enhanced cardiac magnetic resonance (LGE-CMR) techniques, and a method to build accurate 3D infarct reconstructions from the 2D LGE-CMR images has been lacking. The purpose of this study was to address this need. Methods: The authors developed a novel methodology to reconstruct 3D infarct geometry from segmented low-resolution (Lo-res) clinical LGE-CMR images. Their methodology employed the so-called logarithm of odds (LogOdds) function to implicitly represent the shape of the infarct in segmented image slices as LogOdds maps. These 2D maps were then interpolated into a 3D image, and the result transformed via the inverse of LogOdds to a binary image representing the 3D infarct geometry. To assess the efficacy of this method, the authors utilized 39 high-resolution (Hi-res) LGE-CMR images, including 36 in vivo acquisitions of human subjects with prior myocardial infarction and 3 ex vivo scans of canine hearts following coronary ligation to induce infarction. The infarct was manually segmented by trained experts in each slice of the Hi-res images, and the segmented data were downsampled to typical clinical resolution. The proposed method was then used to reconstruct 3D infarct geometry from the downsampled images, and the resulting reconstructions were compared with the manually segmented data. The method was extensively evaluated using metrics based on geometry as well as results of electrophysiological simulations of cardiac sinus rhythm and ventricular tachycardia in individual hearts. Several alternative reconstruction techniques were also implemented and compared with the proposed method. Results: The accuracy of the LogOdds method in reconstructing 3D infarct geometry, as measured by the Dice similarity coefficient, was 82.10% ± 6.58%, a significantly higher value than those of the alternative reconstruction methods. Among outcomes of electrophysiological simulations with infarct reconstructions generated by various methods, the simulation results corresponding to the LogOdds method showed the smallest deviation from those corresponding to the manual reconstructions, as measured by metrics based on both activation maps and pseudo-ECGs. Conclusions: The authors have developed a novel method for reconstructing 3D infarct geometry from segmented slices of Lo-res clinical 2D LGE-CMR images. This method outperformed alternative approaches in reproducing expert manual 3D reconstructions and in electrophysiological simulations. PMID:26233186

Image-based reconstruction of three-dimensional myocardial infarct geometry for patient-specific modeling of cardiac electrophysiology

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

Ukwatta, Eranga, E-mail: eukwatt1@jhu.edu; Arevalo, Hermenegild; Pashakhanloo, Farhad

Purpose: Accurate three-dimensional (3D) reconstruction of myocardial infarct geometry is crucial to patient-specific modeling of the heart aimed at providing therapeutic guidance in ischemic cardiomyopathy. However, myocardial infarct imaging is clinically performed using two-dimensional (2D) late-gadolinium enhanced cardiac magnetic resonance (LGE-CMR) techniques, and a method to build accurate 3D infarct reconstructions from the 2D LGE-CMR images has been lacking. The purpose of this study was to address this need. Methods: The authors developed a novel methodology to reconstruct 3D infarct geometry from segmented low-resolution (Lo-res) clinical LGE-CMR images. Their methodology employed the so-called logarithm of odds (LogOdds) function to implicitlymore » represent the shape of the infarct in segmented image slices as LogOdds maps. These 2D maps were then interpolated into a 3D image, and the result transformed via the inverse of LogOdds to a binary image representing the 3D infarct geometry. To assess the efficacy of this method, the authors utilized 39 high-resolution (Hi-res) LGE-CMR images, including 36 in vivo acquisitions of human subjects with prior myocardial infarction and 3 ex vivo scans of canine hearts following coronary ligation to induce infarction. The infarct was manually segmented by trained experts in each slice of the Hi-res images, and the segmented data were downsampled to typical clinical resolution. The proposed method was then used to reconstruct 3D infarct geometry from the downsampled images, and the resulting reconstructions were compared with the manually segmented data. The method was extensively evaluated using metrics based on geometry as well as results of electrophysiological simulations of cardiac sinus rhythm and ventricular tachycardia in individual hearts. Several alternative reconstruction techniques were also implemented and compared with the proposed method. Results: The accuracy of the LogOdds method in reconstructing 3D infarct geometry, as measured by the Dice similarity coefficient, was 82.10% ± 6.58%, a significantly higher value than those of the alternative reconstruction methods. Among outcomes of electrophysiological simulations with infarct reconstructions generated by various methods, the simulation results corresponding to the LogOdds method showed the smallest deviation from those corresponding to the manual reconstructions, as measured by metrics based on both activation maps and pseudo-ECGs. Conclusions: The authors have developed a novel method for reconstructing 3D infarct geometry from segmented slices of Lo-res clinical 2D LGE-CMR images. This method outperformed alternative approaches in reproducing expert manual 3D reconstructions and in electrophysiological simulations.« less

CaveCAD: a tool for architectural design in immersive virtual environments

NASA Astrophysics Data System (ADS)

Schulze, Jürgen P.; Hughes, Cathleen E.; Zhang, Lelin; Edelstein, Eve; Macagno, Eduardo

2014-02-01

Existing 3D modeling tools were designed to run on desktop computers with monitor, keyboard and mouse. To make 3D modeling possible with mouse and keyboard, many 3D interactions, such as point placement or translations of geometry, had to be mapped to the 2D parameter space of the mouse, possibly supported by mouse buttons or keyboard keys. We hypothesize that had the designers of these existing systems had been able to assume immersive virtual reality systems as their target platforms, they would have been able to design 3D interactions much more intuitively. In collaboration with professional architects, we created a simple, but complete 3D modeling tool for virtual environments from the ground up and use direct 3D interaction wherever possible and adequate. In this publication, we present our approaches for interactions for typical 3D modeling functions, such as geometry creation, modification of existing geometry, and assignment of surface materials. We also discuss preliminary user experiences with this system.

Three-Dimensional Printing Articular Cartilage: Recapitulating the Complexity of Native Tissue.

PubMed

Guo, Ting; Lembong, Josephine; Zhang, Lijie Grace; Fisher, John P

2017-06-01

In the past few decades, the field of tissue engineering combined with rapid prototyping (RP) techniques has been successful in creating biological substitutes that mimic tissues. Its applications in regenerative medicine have drawn efforts in research from various scientific fields, diagnostics, and clinical translation to therapies. While some areas of therapeutics are well developed, such as skin replacement, many others such as cartilage repair can still greatly benefit from tissue engineering and RP due to the low success and/or inefficiency of current existing, often surgical treatments. Through fabrication of complex scaffolds and development of advanced materials, RP provides a new avenue for cartilage repair. Computer-aided design and three-dimensional (3D) printing allow the fabrication of modeled cartilage scaffolds for repair and regeneration of damaged cartilage tissues. Specifically, the various processes of 3D printing will be discussed in details, both cellular and acellular techniques, covering the different materials, geometries, and operational printing conditions for the development of tissue-engineered articular cartilage. Finally, we conclude with some insights on future applications and challenges related to this technology, especially using 3D printing techniques to recapitulate the complexity of native structure for advanced cartilage regeneration.

Torso geometry reconstruction and body surface electrode localization using three-dimensional photography.

PubMed

Perez-Alday, Erick A; Thomas, Jason A; Kabir, Muammar; Sedaghat, Golriz; Rogovoy, Nichole; van Dam, Eelco; van Dam, Peter; Woodward, William; Fuss, Cristina; Ferencik, Maros; Tereshchenko, Larisa G

We conducted a prospective clinical study (n=14; 29% female) to assess the accuracy of a three-dimensional (3D) photography-based method of torso geometry reconstruction and body surface electrodes localization. The position of 74 body surface electrocardiographic (ECG) electrodes (diameter 5mm) was defined by two methods: 3D photography, and CT (marker diameter 2mm) or MRI (marker size 10×20mm) imaging. Bland-Altman analysis showed good agreement in X (bias -2.5 [95% limits of agreement (LoA) -19.5 to 14.3] mm), Y (bias -0.1 [95% LoA -14.1 to 13.9] mm), and Z coordinates (bias -0.8 [95% LoA -15.6 to 14.2] mm), as defined by the CT/MRI imaging, and 3D photography. The average Hausdorff distance between the two torso geometry reconstructions was 11.17±3.05mm. Thus, accurate torso geometry reconstruction using 3D photography is feasible. Body surface ECG electrodes coordinates as defined by the CT/MRI imaging, and 3D photography, are in good agreement. Copyright © 2017 Elsevier Inc. All rights reserved.

5D Modelling: An Efficient Approach for Creating Spatiotemporal Predictive 3D Maps of Large-Scale Cultural Resources

NASA Astrophysics Data System (ADS)

Doulamis, A.; Doulamis, N.; Ioannidis, C.; Chrysouli, C.; Grammalidis, N.; Dimitropoulos, K.; Potsiou, C.; Stathopoulou, E.-K.; Ioannides, M.

2015-08-01

Outdoor large-scale cultural sites are mostly sensitive to environmental, natural and human made factors, implying an imminent need for a spatio-temporal assessment to identify regions of potential cultural interest (material degradation, structuring, conservation). On the other hand, in Cultural Heritage research quite different actors are involved (archaeologists, curators, conservators, simple users) each of diverse needs. All these statements advocate that a 5D modelling (3D geometry plus time plus levels of details) is ideally required for preservation and assessment of outdoor large scale cultural sites, which is currently implemented as a simple aggregation of 3D digital models at different time and levels of details. The main bottleneck of such an approach is its complexity, making 5D modelling impossible to be validated in real life conditions. In this paper, a cost effective and affordable framework for 5D modelling is proposed based on a spatial-temporal dependent aggregation of 3D digital models, by incorporating a predictive assessment procedure to indicate which regions (surfaces) of an object should be reconstructed at higher levels of details at next time instances and which at lower ones. In this way, dynamic change history maps are created, indicating spatial probabilities of regions needed further 3D modelling at forthcoming instances. Using these maps, predictive assessment can be made, that is, to localize surfaces within the objects where a high accuracy reconstruction process needs to be activated at the forthcoming time instances. The proposed 5D Digital Cultural Heritage Model (5D-DCHM) is implemented using open interoperable standards based on the CityGML framework, which also allows the description of additional semantic metadata information. Visualization aspects are also supported to allow easy manipulation, interaction and representation of the 5D-DCHM geometry and the respective semantic information. The open source 3DCityDB incorporating a PostgreSQL geo-database is used to manage and manipulate 3D data and their semantics.

DNA origami compliant nanostructures with tunable mechanical properties.

PubMed

Zhou, Lifeng; Marras, Alexander E; Su, Hai-Jun; Castro, Carlos E

2014-01-28

DNA origami enables fabrication of precise nanostructures by programming the self-assembly of DNA. While this approach has been used to make a variety of complex 2D and 3D objects, the mechanical functionality of these structures is limited due to their rigid nature. We explore the fabrication of deformable, or compliant, objects to establish a framework for mechanically functional nanostructures. This compliant design approach is used in macroscopic engineering to make devices including sensors, actuators, and robots. We build compliant nanostructures by utilizing the entropic elasticity of single-stranded DNA (ssDNA) to locally bend bundles of double-stranded DNA into bent geometries whose curvature and mechanical properties can be tuned by controlling the length of ssDNA strands. We demonstrate an ability to achieve a wide range of geometries by adjusting a few strands in the nanostructure design. We further developed a mechanical model to predict both geometry and mechanical properties of our compliant nanostructures that agrees well with experiments. Our results provide a basis for the design of mechanically functional DNA origami devices and materials.

A 3D, fully Eulerian, VOF-based solver to study the interaction between two fluids and moving rigid bodies using the fictitious domain method

NASA Astrophysics Data System (ADS)

Pathak, Ashish; Raessi, Mehdi

2016-04-01

We present a three-dimensional (3D) and fully Eulerian approach to capturing the interaction between two fluids and moving rigid structures by using the fictitious domain and volume-of-fluid (VOF) methods. The solid bodies can have arbitrarily complex geometry and can pierce the fluid-fluid interface, forming contact lines. The three-phase interfaces are resolved and reconstructed by using a VOF-based methodology. Then, a consistent scheme is employed for transporting mass and momentum, allowing for simulations of three-phase flows of large density ratios. The Eulerian approach significantly simplifies numerical resolution of the kinematics of rigid bodies of complex geometry and with six degrees of freedom. The fluid-structure interaction (FSI) is computed using the fictitious domain method. The methodology was developed in a message passing interface (MPI) parallel framework accelerated with graphics processing units (GPUs). The computationally intensive solution of the pressure Poisson equation is ported to GPUs, while the remaining calculations are performed on CPUs. The performance and accuracy of the methodology are assessed using an array of test cases, focusing individually on the flow solver and the FSI in surface-piercing configurations. Finally, an application of the proposed methodology in simulations of the ocean wave energy converters is presented.

A 3D Geometry Model Search Engine to Support Learning

ERIC Educational Resources Information Center

Tam, Gary K. L.; Lau, Rynson W. H.; Zhao, Jianmin

2009-01-01

Due to the popularity of 3D graphics in animation and games, usage of 3D geometry deformable models increases dramatically. Despite their growing importance, these models are difficult and time consuming to build. A distance learning system for the construction of these models could greatly facilitate students to learn and practice at different…

Multidimensional Multiphysics Simulation of TRISO Particle Fuel

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

J. D. Hales; R. L. Williamson; S. R. Novascone

2013-11-01

Multidimensional multiphysics analysis of TRISO-coated particle fuel using the BISON finite-element based nuclear fuels code is described. The governing equations and material models applicable to particle fuel and implemented in BISON are outlined. Code verification based on a recent IAEA benchmarking exercise is described, and excellant comparisons are reported. Multiple TRISO-coated particles of increasing geometric complexity are considered. It is shown that the code's ability to perform large-scale parallel computations permits application to complex 3D phenomena while very efficient solutions for either 1D spherically symmetric or 2D axisymmetric geometries are straightforward. Additionally, the flexibility to easily include new physical andmore » material models and uncomplicated ability to couple to lower length scale simulations makes BISON a powerful tool for simulation of coated-particle fuel. Future code development activities and potential applications are identified.« less

Recent Advances in Biomaterials for 3D Printing and Tissue Engineering

PubMed Central

Jammalamadaka, Udayabhanu

2018-01-01

Three-dimensional printing has significant potential as a fabrication method in creating scaffolds for tissue engineering. The applications of 3D printing in the field of regenerative medicine and tissue engineering are limited by the variety of biomaterials that can be used in this technology. Many researchers have developed novel biomaterials and compositions to enable their use in 3D printing methods. The advantages of fabricating scaffolds using 3D printing are numerous, including the ability to create complex geometries, porosities, co-culture of multiple cells, and incorporate growth factors. In this review, recently-developed biomaterials for different tissues are discussed. Biomaterials used in 3D printing are categorized into ceramics, polymers, and composites. Due to the nature of 3D printing methods, most of the ceramics are combined with polymers to enhance their printability. Polymer-based biomaterials are 3D printed mostly using extrusion-based printing and have a broader range of applications in regenerative medicine. The goal of tissue engineering is to fabricate functional and viable organs and, to achieve this, multiple biomaterials and fabrication methods need to be researched. PMID:29494503

Recent Advances in Biomaterials for 3D Printing and Tissue Engineering.

PubMed

Jammalamadaka, Udayabhanu; Tappa, Karthik

2018-03-01

Three-dimensional printing has significant potential as a fabrication method in creating scaffolds for tissue engineering. The applications of 3D printing in the field of regenerative medicine and tissue engineering are limited by the variety of biomaterials that can be used in this technology. Many researchers have developed novel biomaterials and compositions to enable their use in 3D printing methods. The advantages of fabricating scaffolds using 3D printing are numerous, including the ability to create complex geometries, porosities, co-culture of multiple cells, and incorporate growth factors. In this review, recently-developed biomaterials for different tissues are discussed. Biomaterials used in 3D printing are categorized into ceramics, polymers, and composites. Due to the nature of 3D printing methods, most of the ceramics are combined with polymers to enhance their printability. Polymer-based biomaterials are 3D printed mostly using extrusion-based printing and have a broader range of applications in regenerative medicine. The goal of tissue engineering is to fabricate functional and viable organs and, to achieve this, multiple biomaterials and fabrication methods need to be researched.

Mapping the 3-D extent of the Northern Lobe of the Bushveld layered mafic intrusion from geophysical data

USGS Publications Warehouse

Finn, Carol A.; Bedrosian, Paul A.; Cole, Janine; Khoza, Tshepo David; Webb, Susan J.

2015-01-01

Geophysical models image the 3D geometry of the mafic portion of the Bushveld Complex north of the Thabazimbi-Murchison Lineament (TML), critical for understanding the origin of the world's largest layered mafic intrusion and platinum group element deposits. The combination of the gravity and magnetic data with recent seismic, MT, borehole and rock property measurements powerfully constrains the models. The intrusion north of the TML is generally shallowly buried (generally <1500 m) with a modeled area of ∼160 km × ∼125 km. The modeled thicknesses are not well constrained but vary from ∼<1000 to >12,000 m, averaging ∼4000 m. A feeder, suggested by a large modeled thickness (>10,000 m) and funnel shape, for Lower Zone magmas could have originated near the intersection of NS and NE trending TML faults under Mokopane. The TML has been thought to be the feeder zone for the entire Bushveld Complex but the identification of local feeders and/or dikes in the TML in the models is complicated by uncertainties on the syn- and post-Bushveld deformation history. However, modeled moderately thick high density material near the intersection of faults within the central and western TML may represent feeders for parts of the Bushveld Complex if deformation was minimal. The correspondence of flat, high resistivity and density regions reflect the sill-like geometry of the Bushveld Complex without evidence for feeders north of Mokopane. Magnetotelluric models indicate that the Transvaal sedimentary basin underlies much of the Bushveld Complex north of the TML, further than previously thought and important because the degree of reaction and assimilation of the Transvaal rocks with the mafic magmas resulted in a variety of mineralization zones.

Complexes of cis-dioxomolybdenum(VI) and oxovanadium(IV) with a tridentate ONS donor ligand: Synthesis, spectroscopic properties, X-ray crystal structure and catalytic activity

NASA Astrophysics Data System (ADS)

Fayed, Ahmed M.; Elsayed, Shadia A.; El-Hendawy, Ahmed M.; Mostafa, Mohamed R.

2014-08-01

New cis-dioxomolybdenum(VI) and oxovanadium(IV) complexes of the Schiff base, derived from S-methyl dithiocarbazate and 2,3-dihydroxybenzaldehyde (H2dhsm), have been synthesized. The complexes of the type cis-[MoO2(dhsm)] (1a), cis-[MoO2(dhsm)(D)] (1b-1d) [D = neutral monodentate ligand; EtOH, pyridine (py) or imidazole (imz)], [VO(dhsm)(Nsbnd N)] (2a, 2b) [Nsbnd N = 2,2‧-bipyridine (bipy) or 1,10-phenanthroline (phen)] and [VO(dhsm)] (2c) have been isolated, characterized by 1H NMR, IR, UV-Vis and EPR spectral studies and investigated by cyclic voltammetry. The X-ray crystal structure of cis-[MoO2(dhsm)(EtOH)] (1b) has been determined and shows that the complex has a distorted octahedral geometry in which the H2dhsm behaves as a dianionic ONS tridentate ligand coordinating via phenoxide oxygen, hydrazinic nitrogen and thiolate sulfur. The oxomolybdenum(IV) complex [MoO(dhsm)] (1e) has obtained from dioxomolybdenum(VI) complex (1b) by oxo abstraction with PPh3. The reactivity of the complexes toward catalytic oxidation of alcohols in the presence of H2O2 and t-BuOOH as co-oxidants under solvent free conditions is reported.

Proton depth dose distribution: 3-D calculation of dose distributions from solar flare irradiation

NASA Astrophysics Data System (ADS)

Leavitt, Dennis D.

1990-11-01

Relative depth dose distribution to the head from 3 typical solar flare proton events were calculated for 3 different exposure geometries: (1) single directional radiation incident upon a fixed head; (2) single directional radiation incident upon head rotating axially (2-D rotation); and (3) omnidirectional radiation incident upon head (3-D rotation). Isodose distributions in the transverse plane intersecting isocenter are presented for each of the 3 solar flare events in all 3 exposure geometries. In all 3 calculation configurations the maximum predicted dose occurred on the surface of the head. The dose at the isocenter of the head relative to the surface dose for the 2-D and 3-D rotation geometries ranged from 2 to 19 percent, increasing with increasing energy of the event. The calculations suggest the superficially located organs (lens of the eye and skin) are at greatest risk for the proton events studied here.

Investigating vibrational anharmonic couplings in cyanide-bridged transition metal mixed valence complexes using two-dimensional infrared spectroscopy.

PubMed

Slenkamp, Karla M; Lynch, Michael S; Van Kuiken, Benjamin E; Brookes, Jennifer F; Bannan, Caitlin C; Daifuku, Stephanie L; Khalil, Munira

2014-02-28

Using polarization-selective two-dimensional infrared (2D IR) spectroscopy, we measure anharmonic couplings and angles between the transition dipole moments of the four cyanide stretching (νCN) vibrations found in [(NH3)5Ru(III)NCFe(II)(CN)5](-) (FeRu) dissolved in D2O and formamide and [(NC)5Fe(II)CNPt(IV)(NH3)4NCFe(II)(CN)5](4-) (FePtFe) dissolved in D2O. These cyanide-bridged transition metal complexes serve as model systems for studying the role of high frequency vibrational modes in ultrafast photoinduced charge transfer reactions. Here, we focus on the spectroscopy of the νCN modes in the electronic ground state. The FTIR spectra of the νCN modes of the bimetallic and trimetallic systems are strikingly different in terms of frequencies, amplitudes, and lineshapes. The experimental 2D IR spectra of FeRu and FePtFe and their fits reveal a set of weakly coupled anharmonic νCN modes. The vibrational mode anharmonicities of the individual νCN modes range from 14 to 28 cm(-1). The mixed-mode anharmonicities range from 2 to 14 cm(-1). In general, the bridging νCN mode is most weakly coupled to the radial νCN mode, which involves the terminal CN ligands. Measurement of the relative transition dipole moments of the four νCN modes reveal that the FeRu molecule is almost linear in solution when dissolved in formamide, but it assumes a bent geometry when dissolved in D2O. The νCN modes are modelled as bilinearly coupled anharmonic oscillators with an average coupling constant of 6 cm(-1). This study elucidates the role of the solvent in modulating the molecular geometry and the anharmonic vibrational couplings between the νCN modes in cyanide-bridged transition metal mixed valence complexes.

3D cancer cell migration in a confined matrix

NASA Astrophysics Data System (ADS)

Alobaidi, Amani; Sun, Bo

Cancer cell migration is widely studied in 2D motion, which does not mimic the invasion processes in vivo. More recently, 3D cell migration studies have been performed. The ability of cancer cells to migrate within the extracellular matrix depends on the physical and biochemical features of the extracellular matrix. We present a model of cell motility in confined matrix geometry. The aim of the study is to study cancer migration in collagen matrix, as a soft tissue, to investigate their motility within the confined and surrounding collagen environment. Different collagen concentrations have been used to show the ability of these cancer cells to move through such a complex structure by measuring Cancer cell migration velocity as well as the displacement. Graduate student physics department.

Interactive three-dimensional visualization and creation of geometries for Monte Carlo calculations

NASA Astrophysics Data System (ADS)

Theis, C.; Buchegger, K. H.; Brugger, M.; Forkel-Wirth, D.; Roesler, S.; Vincke, H.

2006-06-01

The implementation of three-dimensional geometries for the simulation of radiation transport problems is a very time-consuming task. Each particle transport code supplies its own scripting language and syntax for creating the geometries. All of them are based on the Constructive Solid Geometry scheme requiring textual description. This makes the creation a tedious and error-prone task, which is especially hard to master for novice users. The Monte Carlo code FLUKA comes with built-in support for creating two-dimensional cross-sections through the geometry and FLUKACAD, a custom-built converter to the commercial Computer Aided Design package AutoCAD, exists for 3D visualization. For other codes, like MCNPX, a couple of different tools are available, but they are often specifically tailored to the particle transport code and its approach used for implementing geometries. Complex constructive solid modeling usually requires very fast and expensive special purpose hardware, which is not widely available. In this paper SimpleGeo is presented, which is an implementation of a generic versatile interactive geometry modeler using off-the-shelf hardware. It is running on Windows, with a Linux version currently under preparation. This paper describes its functionality, which allows for rapid interactive visualization as well as generation of three-dimensional geometries, and also discusses critical issues regarding common CAD systems.

Three-dimensional curved grid finite-difference modelling for non-planar rupture dynamics

NASA Astrophysics Data System (ADS)

Zhang, Zhenguo; Zhang, Wei; Chen, Xiaofei

2014-11-01

In this study, we present a new method for simulating the 3-D dynamic rupture process occurring on a non-planar fault. The method is based on the curved-grid finite-difference method (CG-FDM) proposed by Zhang & Chen and Zhang et al. to simulate the propagation of seismic waves in media with arbitrary irregular surface topography. While keeping the advantages of conventional FDM, that is computational efficiency and easy implementation, the CG-FDM also is flexible in modelling the complex fault model by using general curvilinear grids, and thus is able to model the rupture dynamics of a fault with complex geometry, such as oblique dipping fault, non-planar fault, fault with step-over, fault branching, even if irregular topography exists. The accuracy and robustness of this new method have been validated by comparing with the previous results of Day et al., and benchmarks for rupture dynamics simulations. Finally, two simulations of rupture dynamics with complex fault geometry, that is a non-planar fault and a fault rupturing a free surface with topography, are presented. A very interesting phenomenon was observed that topography can weaken the tendency for supershear transition to occur when rupture breaks out at a free surface. Undoubtedly, this new method provides an effective, at least an alternative, tool to simulate the rupture dynamics of a complex non-planar fault, and can be applied to model the rupture dynamics of a real earthquake with complex geometry.

Computational structure analysis of biomacromolecule complexes by interface geometry.

PubMed

Mahdavi, Sedigheh; Salehzadeh-Yazdi, Ali; Mohades, Ali; Masoudi-Nejad, Ali

2013-12-01

The ability to analyze and compare protein-nucleic acid and protein-protein interaction interface has critical importance in understanding the biological function and essential processes occurring in the cells. Since high-resolution three-dimensional (3D) structures of biomacromolecule complexes are available, computational characterizing of the interface geometry become an important research topic in the field of molecular biology. In this study, the interfaces of a set of 180 protein-nucleic acid and protein-protein complexes are computed to understand the principles of their interactions. The weighted Voronoi diagram of the atoms and the Alpha complex has provided an accurate description of the interface atoms. Our method is implemented in the presence and absence of water molecules. A comparison among the three types of interaction interfaces show that RNA-protein complexes have the largest size of an interface. The results show a high correlation coefficient between our method and the PISA server in the presence and absence of water molecules in the Voronoi model and the traditional model based on solvent accessibility and the high validation parameters in comparison to the classical model. Copyright © 2013 Elsevier Ltd. All rights reserved.

Reusable High Aspect Ratio 3-D Nickel Shadow Mask

PubMed Central

Shandhi, M.M.H.; Leber, M.; Hogan, A.; Warren, D.J.; Bhandari, R.; Negi, S.

2017-01-01

Shadow Mask technology has been used over the years for resistless patterning and to pattern on unconventional surfaces, fragile substrate and biomaterial. In this work, we are presenting a novel method to fabricate high aspect ratio (15:1) three-dimensional (3D) Nickel (Ni) shadow mask with vertical pattern length and width of 1.2 mm and 40 μm respectively. The Ni shadow mask is 1.5 mm tall and 100 μm wide at the base. The aspect ratio of the shadow mask is 15. Ni shadow mask is mechanically robust and hence easy to handle. It is also reusable and used to pattern the sidewalls of unconventional and complex 3D geometries such as microneedles or neural electrodes (such as the Utah array). The standard Utah array has 100 active sites at the tip of the shaft. Using the proposed high aspect ratio Ni shadow mask, the Utah array can accommodate 300 active sites, 200 of which will be along and around the shaft. The robust Ni shadow mask is fabricated using laser patterning and electroplating techniques. The use of Ni 3D shadow mask will lower the fabrication cost, complexity and time for patterning out-of-plane structures. PMID:29056835

A dissipative particle dynamics method for arbitrarily complex geometries

NASA Astrophysics Data System (ADS)

Li, Zhen; Bian, Xin; Tang, Yu-Hang; Karniadakis, George Em

2018-02-01

Dissipative particle dynamics (DPD) is an effective Lagrangian method for modeling complex fluids in the mesoscale regime but so far it has been limited to relatively simple geometries. Here, we formulate a local detection method for DPD involving arbitrarily shaped geometric three-dimensional domains. By introducing an indicator variable of boundary volume fraction (BVF) for each fluid particle, the boundary of arbitrary-shape objects is detected on-the-fly for the moving fluid particles using only the local particle configuration. Therefore, this approach eliminates the need of an analytical description of the boundary and geometry of objects in DPD simulations and makes it possible to load the geometry of a system directly from experimental images or computer-aided designs/drawings. More specifically, the BVF of a fluid particle is defined by the weighted summation over its neighboring particles within a cutoff distance. Wall penetration is inferred from the value of the BVF and prevented by a predictor-corrector algorithm. The no-slip boundary condition is achieved by employing effective dissipative coefficients for liquid-solid interactions. Quantitative evaluations of the new method are performed for the plane Poiseuille flow, the plane Couette flow and the Wannier flow in a cylindrical domain and compared with their corresponding analytical solutions and (high-order) spectral element solution of the Navier-Stokes equations. We verify that the proposed method yields correct no-slip boundary conditions for velocity and generates negligible fluctuations of density and temperature in the vicinity of the wall surface. Moreover, we construct a very complex 3D geometry - the "Brown Pacman" microfluidic device - to explicitly demonstrate how to construct a DPD system with complex geometry directly from loading a graphical image. Subsequently, we simulate the flow of a surfactant solution through this complex microfluidic device using the new method. Its effectiveness is demonstrated by examining the rich dynamics of surfactant micelles, which are flowing around multiple small cylinders and stenotic regions in the microfluidic device without wall penetration. In addition to stationary arbitrary-shape objects, the new method is particularly useful for problems involving moving and deformable boundaries, because it only uses local information of neighboring particles and satisfies the desired boundary conditions on-the-fly.

DFT calculations, spectroscopic, thermal analysis and biological activity of Sm(III) and Tb(III) complexes with 2-aminobenzoic and 2-amino-5-chloro-benzoic acids.

PubMed

Essawy, Amr A; Afifi, Manal A; Moustafa, H; El-Medani, S M

2014-10-15

The complexes of Sm(III) and Tb(III) with 2-aminobenzoic acid (anthranilic acid, AA) and 2-amino-5-chlorobenzoic acid (5-chloroanthranilic acid, AACl) were synthesized and characterized based on elemental analysis, IR and mass spectroscopy. The data are in accordance with 1:3 [Metal]:[Ligand] ratio. On the basis of the IR analysis, it was found that the metals were coordinated to bidentate anthranilic acid via the ionised oxygen of the carboxylate group and to the nitrogen of amino group. While in 5-chloroanthranilic acid, the metals were coordinated oxidatively to the bidentate carboxylate group without bonding to amino group; accordingly, a chlorine-affected coordination and reactivity-diversity was emphasized. Thermal analyses (TGA) and biological activity of the complexes were also investigated. Density Functional Theory (DFT) calculations at the B3LYP/6-311++G (d,p)_ level of theory have been carried out to investigate the equilibrium geometry of the ligand. The optimized geometry parameters of the complexes were evaluated using SDDALL basis set. Moreover, total energy, energy of HOMO and LUMO and Mullikan atomic charges were calculated. In addition, dipole moment and orientation have been performed and discussed. Copyright © 2014 Elsevier B.V. All rights reserved.

DFT calculations, spectroscopic, thermal analysis and biological activity of Sm(III) and Tb(III) complexes with 2-aminobenzoic and 2-amino-5-chloro-benzoic acids

NASA Astrophysics Data System (ADS)

Essawy, Amr A.; Afifi, Manal A.; Moustafa, H.; El-Medani, S. M.

2014-10-01

The complexes of Sm(III) and Tb(III) with 2-aminobenzoic acid (anthranilic acid, AA) and 2-amino-5-chlorobenzoic acid (5-chloroanthranilic acid, AACl) were synthesized and characterized based on elemental analysis, IR and mass spectroscopy. The data are in accordance with 1:3 [Metal]:[Ligand] ratio. On the basis of the IR analysis, it was found that the metals were coordinated to bidentate anthranilic acid via the ionised oxygen of the carboxylate group and to the nitrogen of amino group. While in 5-chloroanthranilic acid, the metals were coordinated oxidatively to the bidentate carboxylate group without bonding to amino group; accordingly, a chlorine-affected coordination and reactivity-diversity was emphasized. Thermal analyses (TGA) and biological activity of the complexes were also investigated. Density Functional Theory (DFT) calculations at the B3LYP/6-311++G (d,p)_ level of theory have been carried out to investigate the equilibrium geometry of the ligand. The optimized geometry parameters of the complexes were evaluated using SDDALL basis set. Moreover, total energy, energy of HOMO and LUMO and Mullikan atomic charges were calculated. In addition, dipole moment and orientation have been performed and discussed.

Free-form geometric modeling by integrating parametric and implicit PDEs.

PubMed

Du, Haixia; Qin, Hong

2007-01-01

Parametric PDE techniques, which use partial differential equations (PDEs) defined over a 2D or 3D parametric domain to model graphical objects and processes, can unify geometric attributes and functional constraints of the models. PDEs can also model implicit shapes defined by level sets of scalar intensity fields. In this paper, we present an approach that integrates parametric and implicit trivariate PDEs to define geometric solid models containing both geometric information and intensity distribution subject to flexible boundary conditions. The integrated formulation of second-order or fourth-order elliptic PDEs permits designers to manipulate PDE objects of complex geometry and/or arbitrary topology through direct sculpting and free-form modeling. We developed a PDE-based geometric modeling system for shape design and manipulation of PDE objects. The integration of implicit PDEs with parametric geometry offers more general and arbitrary shape blending and free-form modeling for objects with intensity attributes than pure geometric models.

3D Fiber Orientation Simulation for Plastic Injection Molding

NASA Astrophysics Data System (ADS)

Lin, Baojiu; Jin, Xiaoshi; Zheng, Rong; Costa, Franco S.; Fan, Zhiliang

2004-06-01

Glass fiber reinforced polymer is widely used in the products made using injection molding processing. The distribution of fiber orientation inside plastic parts has direct effects on quality of molded parts. Using computer simulation to predict fiber orientation distribution is one of most efficient ways to assist engineers to do warpage analysis and to find a good design solution to produce high quality plastic parts. Fiber orientation simulation software based on 2-1/2D (midplane /Dual domain mesh) techniques has been used in industry for a decade. However, the 2-1/2D technique is based on the planar Hele-Shaw approximation and it is not suitable when the geometry has complex three-dimensional features which cannot be well approximated by 2D shells. Recently, a full 3D simulation software for fiber orientation has been developed and integrated into Moldflow Plastics Insight 3D simulation software. The theory for this new 3D fiber orientation calculation module is described in this paper. Several examples are also presented to show the benefit in using 3D fiber orientation simulation.

A new method for spatial structure detection of complex inner cavities based on 3D γ-photon imaging

NASA Astrophysics Data System (ADS)

Xiao, Hui; Zhao, Min; Liu, Jiantang; Liu, Jiao; Chen, Hao

2018-05-01

This paper presents a new three-dimensional (3D) imaging method for detecting the spatial structure of a complex inner cavity based on positron annihilation and γ-photon detection. This method first marks carrier solution by a certain radionuclide and injects it into the inner cavity where positrons are generated. Subsequently, γ-photons are released from positron annihilation, and the γ-photon detector ring is used for recording the γ-photons. Finally, the two-dimensional (2D) image slices of the inner cavity are constructed by the ordered-subset expectation maximization scheme and the 2D image slices are merged to the 3D image of the inner cavity. To eliminate the artifact in the reconstructed image due to the scattered γ-photons, a novel angle-traversal model is proposed for γ-photon single-scattering correction, in which the path of the single scattered γ-photon is analyzed from a spatial geometry perspective. Two experiments are conducted to verify the effectiveness of the proposed correction model and the advantage of the proposed testing method in detecting the spatial structure of the inner cavity, including the distribution of gas-liquid multi-phase mixture inside the inner cavity. The above two experiments indicate the potential of the proposed method as a new tool for accurately delineating the inner structures of industrial complex parts.

Experimental and quantum chemical modeling studies of the interactions of L-phenylalanine with divalent transition metal cations.

PubMed

Mandal, Shilpi; Das, Gunajyoti; Askari, Hassan

2014-09-22

Encoded by the UUU and UUC codons of the genetic code, L-phenylalanine (LPA) serves as an important precursor for tyrosine and various other compounds that are necessary to support life on earth. Here, we report the synthesis (both in solid and solvent phases) and characterization of the Ni(2+), Cu(2+), and Zn(2+) complexes of LPA by several analytical, spectral, thermal, and electrochemical techniques. The results reveal that the products formed by following the two synthetic approaches are the same, and the metal ions bind to the LPA molecules in a 1:2 molar ratio (M(+2)/LPA). Complementary geometries of the metal complexes are modeled involving the most predominant LPA conformers predicted at the MP2/6-311++G(d,p) level. The gaseous and aqueous phase interaction enthalpies and free energies; theoretical IR and UV-vis spectra; HOMO-LUMO energy gaps; dipole moments; Wiberg bond indices as well as the partial atomic charges in LPA and its metallic complexes are calculated and evaluated using B3LYP/6-311++G(d,p) as the main computational method. This study also incorporates analyses on the efficacy of the DFT-D2 level in describing dispersion contributions, performance of the BHandHLYP functional for the open-shell Cu(2+)-LPA system, and relative metal binding affinities of the singlet versus triplet states of the Ni(2+)-LPA complex. Metal-π interactions established via the aromatic side chain of LPA add to the thermodynamic stability of the complexes, whereas metal coordination induces considerable intrinsic structural rearrangements in the molecular geometry of LPA. The LPA binding affinity order of the three Lewis acids investigated emerges as Cu(2+) > Ni(2+) > Zn(2+), paralleling the Irving-Williams series. The illustrative evidence offered by the present work suggests that the B3LYP/6-311++G(d,p) level in combination with an empirical dispersion-correction term performs well in describing the vibrational frequencies and cation-π interactions, which are undoubtedly of immense significance for natural sciences.

Bivalent transition metal complexes of o-hydroxyacetophenone [N-(3-hydroxy-2-naphthoyl)] hydrazone: Spectroscopic, antibacterial, antifungal activity and thermogravimetric studies

NASA Astrophysics Data System (ADS)

Zaky, R. R.; Ibrahim, K. M.; Gabr, I. M.

2011-10-01

Schiff base complexes of Cu(II), Ni(II) and Zn(II) with the o-hydroxyacetophenone [N-(3-hydroxy-2-naphthoyl)] hydrazone (H 2o-HAHNH) containing N and O donor sites have been synthesized. Both ligand and its metal complexes were characterized by different physicochemical methods, elemental analysis, molar conductivity ( 1H NMR, 13C NMR, IR, UV-visible, ESR, MS spectra) and also thermal analysis (TG and DTG) techniques. The discussion of the outcome data of the prepared complexes indicates that the ligand behave as a bidentate and/or tridentate ligand. The electronic spectra of the complexes as well as their magnetic moments suggest octahedral geometries for all isolated complexes. The room temperature solid state ESR spectrum of the Cu(II) complex shows d x2- y2 as a ground state, suggesting tetragonally distorted octahedral geometry around Cu(II) centre. The molar conductance measurements proved that the complexes are non-electrolytes. The kinetic thermodynamic parameters such as: E#, Δ H#, Δ G#, Δ S# are calculated from the DTG curves, for the [Ni(H O-HAHNH) 2] and [Zn(H 2 O-HAHNH)(OAc) 2]·H 2O complexes using the Coats-Redfern equation. Also, the antimicrobial properties of all compounds were studied using a wide spectrum of bacterial and fungal strains. The [Cu(H o-HAHNH)(OAc)(H 2O) 2] complex was the most active against all strains, including Aspergillus sp., Stemphylium sp. and Trichoderma sp. Fungi; E. coli and Clostridium sp. Bacteria.

Disentangling the Cosmic Web with Lagrangian Submanifold

NASA Astrophysics Data System (ADS)

Shandarin, Sergei F.; Medvedev, Mikhail V.

2016-10-01

The Cosmic Web is a complicated highly-entangled geometrical object. Remarkably it has formed from practically Gaussian initial conditions, which may be regarded as the simplest departure from exactly uniform universe in purely deterministic mapping. The full complexity of the web is revealed neither in configuration no velocity spaces considered separately. It can be fully appreciated only in six-dimensional (6D) phase space. However, studies of the phase space is complicated by the fact that every projection of it on a three-dimensional (3D) space is multivalued and contained caustics. In addition phase space is not a metric space that complicates studies of geometry. We suggest to use Lagrangian submanifold i.e., x = x(q), where both x and q are 3D vectors instead of the phase space for studies the complexity of cosmic web in cosmological N-body dark matter simulations. Being fully equivalent in dynamical sense to the phase space it has an advantage of being a single valued and also metric space.

Quantum chemical studies on hypothetical Fischer type Mo(CO)5[C(OEt)Me] and Mo(CO)5[C(OMe)Et] carbene complexes

NASA Astrophysics Data System (ADS)

Gövdeli, Nezafet; Karakaş, Duran

2018-07-01

Quantum chemical calculations at B3LYP/LANL2DZ/6-31G(d) level were made on anti-eclipsed, anti-staggered, syn-eclipsed, syn-staggered conformers of hypothetical Fischer type Mo(CO)5[C(OEt)Me] and Mo(CO)5[C(OMe)Et] carbene complexes in the gas phase. The most stable conformer of the complexes was found to be anti-staggered according to the total energy values calculated at given level. Structural parameters, vibration spectra, charge distributions, molecular orbital energy diagrams, contour diagrams of frontier orbitals, molecular electrostatic potential maps and some electronic structure descriptors were obtained for the most stable conformers. NMR spectra of the most stable conformers were calculated at GIAO/B3LYP/LANL2DZ level. The most stable conformer geometry was found to be distorted octahedral. IR and NMR spectra of the complexes are consistent with their geometry. HOMOs of the complexes were found to be center-atomic character and LUMOs were carbene-carbon character. From the calculated charge analysis and molecular electrostatic potential maps, it is found that carbene-carbon acts as electrofil and metal center nucleophile. It is suggested that the catalytic properties of the carbene complexes may be due to the fact that the carbene-carbon behave as electrophile and metal center nucleophile. Some electronic structure descriptors of the complexes were calculated and the molecular properties were estimated.

Design, spectral characterization, thermal, DFT studies and anticancer cell line activities of Co(II), Ni(II) and Cu(II) complexes of Schiff bases derived from 4-amino-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol.

PubMed

Tyagi, Prateek; Chandra, Sulekh; Saraswat, B S; Yadav, Deepak

2015-06-15

A series of two biologically active Schiff base ligands L(1), L(2) have been synthesized in equimolar reaction of 4-amino-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol with thiophene-2-carbaldehyde and furan-2-carbaldehyde. The synthesized Schiff bases were used for complexation with different metal ions like Co(II), Ni(II) and Cu(II) by using a molar ratio of ligand: metal as 1:1 and 2:1. The characterization of Schiff bases and metal complexes was done by (1)H NMR, UV-Vis, TGA, IR, mass spectrometry and molar conductivity studies. The in DFT studies the geometries of Schiff bases and metal complexes were fully optimized with respect to the energy using the 6-31+g(d,p) basis set. On the basis of the spectral studies an octahedral geometry has been assigned for Co(II), Ni(II) and Cu(II) complexes. The effect of these complexes on proliferation of human breast cancer cell line (MCF-7) and human hepatocellular liver carcinoma cell line (Hep-G2) were studied and compared with those of free ligand. The anticancer cell line results reveal that all metal complexes show moderate to significant % cytotoxicity on cell line HepG2 and MCF-7. Copyright © 2015 Elsevier B.V. All rights reserved.

Molecular orbital study of some eight-coordinate sulfur chelate complexes of molybdenum

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

Perkins, P.G.; Schultz, F.A.

1983-03-30

A number of molybdenum complexes involving the formal oxidation states Mo(IV) and Mo(V) have been studied by a self-consistent-field molecular orbital technique. All the complexes were of dodecahedral geometry and had eight sulfurs chelated to the central metal atom. In all, a series of five tetrakis complexes was studied, including the ligands dithiocarbamate (dtc), thioxanthate (txn), 1,1-dicyano-2,2-ethylenedithiolate (i-mnt), 1-cyano-1-carbethoxy-2,2-ethylenedithiolate (ced), and 1,1-dicarbethoxy-2,2-ethylenedithiolate (ded). The 4d orbitals were included on molybdenum, and the empty 3d levels on all sulfur atoms. The results show that the highest occupied molecular orbital in each case has over 90% metal d/sub xy/ character. Further, themore » energy of this orbital is linearly related to the reversible half-wave potentials for Mo(IV) ..-->.. Mo(V) and Mo(V) ..-->.. Mo(VI) oxidations of the complexes. A further irreversible oxidation observed experimentally also is closely related to the calculated energy levels. Relationships between the calculated results and Mo 3d/sub 5///sub 2/ X-ray photoelectron binding energies, EPR parameters, and charge-transfer absorption energies are discussed. Electrochemical and spectroscopic properties of these MoS/sub 8/ complexes can be understood in terms of a manifold of orbital energies that retain approximately constant spacings between one another and that move up or down in absolute energy in response to the charge donated or withdrawn by the ligands.« less

Synthesis and characterisation of luminescent rhenium tricarbonyl complexes with axially coordinated 1,2,3-triazole ligands.

PubMed

Uppal, Baljinder S; Booth, Rebecca K; Ali, Noreen; Lockwood, Cindy; Rice, Craig R; Elliott, Paul I P

2011-08-07

A series of 1-alkyl-4-aryl-1,2,3-triazoles (1-methyl-4-phenyl-1,2,3-triazole (1a); 1-propyl-4-phenyl-1,2,3-triazole (1b); 1-benzyl-4-phenyl-1,2,3-triazole (1c); 1-propyl-4-p-tolyl-1,2,3-triazole (1d)) have been prepared through a one-pot procedure involving in situ generation of the alkyl azide from a halide precursor followed by copper catalysed alkyne/azide cycloaddition (CuAAC) with the appropriate aryl alkyne. Cationic Re(I) complexes [Re(bpy)(CO)(3)(1a-d)]PF(6) (2a-d) were then prepared by stirring [Re(bpy)(CO)(3)Cl] with AgPF(6) in dichloromethane in the presence of ligands 1a-d. X-ray crystal structures were obtained for 2a and 2b. In the solid state, 2a adopts a highly distorted geometry, which is not seen for 2b, in which the plane of the triazole ligand tilts by 13° with respect to the Re-N bond as a result of a π-stacking interaction between the Ph substituent and one of the rings of the bpy ligand. This π-stacking interaction also results in severe twisting of the bpy ligand. Infrared spectra of 2a-d exhibit ν(CO) bands at ∼2035 and ∼1926 cm(-1) suggesting that these ligands are marginally better donors than pyridine (ν(CO) = 2037, 1932 cm(-1)). The complexes are luminescent in aerated dichloromethane at room temperature with emission maxima at 542 to 552 nm comparable to that of the pyridine analogue (549 nm) and blue shifted relative to the parent chloride complex. Long luminescent lifetimes are observed for the triazole complexes (475 to 513 ns) in aerated dichloromethane solutions at room temperature.

Synthesis of mononuclear copper(II) complexes of N3O2 and N4O2 donors containing Schiff base ligands: Theoretical and biological observations

NASA Astrophysics Data System (ADS)

Mancha Madha, K.; Gurumoorthy, P.; Arul Antony, S.; Ramalakshmi, N.

2017-09-01

A new series of six mononuclear copper(II) complexes were synthesized from N3O2 and N4O2 donors containing Schiff base ligands, and characterized by various spectral methods. The geometry of the complexes was determined using UV-Vis, EPR and DFT calculations. The complexes of N3O2 donors (1-3) adopted square pyramidal geometry and the remaining complexes of N4O2 donors (4-6) show distorted octahedral geometry around copper(II) nuclei. Redox properties of the complexes show a one-electron irreversible reduction process in the cathodic potential (Epc) region from -0.74 to -0.98 V. The complexes show potent antioxidant activity against DPPH radicals. Molecular docking studies of complexes showed σ-π interaction, hydrogen bonding, electrostatic and van der Waals interactions with VEGFR2 kinase receptor. In vitro cytotoxicity of the complexes was tested against human breast cancer (MDA-MB-231) cell lines and one normal human dermal fibroblasts (NHDF) cell line through MTT assay. The morphological assessment data obtained by Hoechst 33258 and AO/EB staining revealed that the complexes induce apoptosis pathway of cell death.

Modeling of photon migration in the human lung using a finite volume solver

NASA Astrophysics Data System (ADS)

Sikorski, Zbigniew; Furmanczyk, Michal; Przekwas, Andrzej J.

2006-02-01

The application of the frequency domain and steady-state diffusive optical spectroscopy (DOS) and steady-state near infrared spectroscopy (NIRS) to diagnosis of the human lung injury challenges many elements of these techniques. These include the DOS/NIRS instrument performance and accurate models of light transport in heterogeneous thorax tissue. The thorax tissue not only consists of different media (e.g. chest wall with ribs, lungs) but its optical properties also vary with time due to respiration and changes in thorax geometry with contusion (e.g. pneumothorax or hemothorax). This paper presents a finite volume solver developed to model photon migration in the diffusion approximation in heterogeneous complex 3D tissues. The code applies boundary conditions that account for Fresnel reflections. We propose an effective diffusion coefficient for the void volumes (pneumothorax) based on the assumption of the Lambertian diffusion of photons entering the pleural cavity and accounting for the local pleural cavity thickness. The code has been validated using the MCML Monte Carlo code as a benchmark. The code environment enables a semi-automatic preparation of 3D computational geometry from medical images and its rapid automatic meshing. We present the application of the code to analysis/optimization of the hybrid DOS/NIRS/ultrasound technique in which ultrasound provides data on the localization of thorax tissue boundaries. The code effectiveness (3D complex case computation takes 1 second) enables its use to quantitatively relate detected light signal to absorption and reduced scattering coefficients that are indicators of the pulmonary physiologic state (hemoglobin concentration and oxygenation).

Computer Vision Research and its Applications to Automated Cartography

DTIC Science & Technology

1985-09-01

D Scene Geometry Thomas M. Strat and Martin A. Fischler Appendix D A New Sense for Depth of Field Alex P. Pentland iv 9.* qb CONTENTS (cont’d...D modeling. A. Baseline Stereo System As a framework for integration and evaluation of our research in modeling * 3-D scene geometry , as well as a...B. New Methods for Stereo Compilation As we previously indicated, the conventional approach to recovering scene geometry from a stereo pair of

Feature-based three-dimensional registration for repetitive geometry in machine vision

PubMed Central

Gong, Yuanzheng; Seibel, Eric J.

2016-01-01

As an important step in three-dimensional (3D) machine vision, 3D registration is a process of aligning two or multiple 3D point clouds that are collected from different perspectives together into a complete one. The most popular approach to register point clouds is to minimize the difference between these point clouds iteratively by Iterative Closest Point (ICP) algorithm. However, ICP does not work well for repetitive geometries. To solve this problem, a feature-based 3D registration algorithm is proposed to align the point clouds that are generated by vision-based 3D reconstruction. By utilizing texture information of the object and the robustness of image features, 3D correspondences can be retrieved so that the 3D registration of two point clouds is to solve a rigid transformation. The comparison of our method and different ICP algorithms demonstrates that our proposed algorithm is more accurate, efficient and robust for repetitive geometry registration. Moreover, this method can also be used to solve high depth uncertainty problem caused by little camera baseline in vision-based 3D reconstruction. PMID:28286703

Modeling MultiCoil ICPs

NASA Astrophysics Data System (ADS)

Kolobov, V. I.; Vaidya, N.; Krishnan, A.

1998-10-01

Plasma processing of 300 mm wafers and flat panels places stringent demands on plasma uniformity across large surfaces. A natural solution towards an uniform plasma in a minimum discharge volume is to maintain the plasma by an array of individual sources. Although the design of the individual sources can differ considerably, there is a common feature for all such devices which have been recently suggested by several groups: their essentially 3D geometry. Engineering design of these devices is a challenging task and computational modeling could be a very useful tool. CFD Research Corp. has developed a comprehensive software for virtual prototyping of ICP sources designed for complex 3D geometries with unstructured solution-adaptive mesh. In this paper we shall present the results of our simulation of the multipole high density source [1] which is an example of MultiCoil ICP. We shall describe the procedure of solving the electromagnetic part of the problem using magnetic vector potential and analyse design issues such as the size of dielectric windows. We shall present results of parametric studies of the source for different geometries, gas pressures and plasma densities for simple argon chemistry. [1] J.Ogle. Proc. VI Int. Workshop on Advanced Plasma Tools and Process Engineering, pp. 85-90, May 1998, Millbrae, USA.

An isogeometric boundary element method for electromagnetic scattering with compatible B-spline discretizations

NASA Astrophysics Data System (ADS)

Simpson, R. N.; Liu, Z.; Vázquez, R.; Evans, J. A.

2018-06-01

We outline the construction of compatible B-splines on 3D surfaces that satisfy the continuity requirements for electromagnetic scattering analysis with the boundary element method (method of moments). Our approach makes use of Non-Uniform Rational B-splines to represent model geometry and compatible B-splines to approximate the surface current, and adopts the isogeometric concept in which the basis for analysis is taken directly from CAD (geometry) data. The approach allows for high-order approximations and crucially provides a direct link with CAD data structures that allows for efficient design workflows. After outlining the construction of div- and curl-conforming B-splines defined over 3D surfaces we describe their use with the electric and magnetic field integral equations using a Galerkin formulation. We use Bézier extraction to accelerate the computation of NURBS and B-spline terms and employ H-matrices to provide accelerated computations and memory reduction for the dense matrices that result from the boundary integral discretization. The method is verified using the well known Mie scattering problem posed over a perfectly electrically conducting sphere and the classic NASA almond problem. Finally, we demonstrate the ability of the approach to handle models with complex geometry directly from CAD without mesh generation.

Solar Proton Transport Within an ICRU Sphere Surrounded by a Complex Shield: Ray-trace Geometry

NASA Technical Reports Server (NTRS)

Slaba, Tony C.; Wilson, John W.; Badavi, Francis F.; Reddell, Brandon D.; Bahadori, Amir A.

2015-01-01

A computationally efficient 3DHZETRN code with enhanced neutron and light ion (Z is less than or equal to 2) propagation was recently developed for complex, inhomogeneous shield geometry described by combinatorial objects. Comparisons were made between 3DHZETRN results and Monte Carlo (MC) simulations at locations within the combinatorial geometry, and it was shown that 3DHZETRN agrees with the MC codes to the extent they agree with each other. In the present report, the 3DHZETRN code is extended to enable analysis in ray-trace geometry. This latest extension enables the code to be used within current engineering design practices utilizing fully detailed vehicle and habitat geometries. Through convergence testing, it is shown that fidelity in an actual shield geometry can be maintained in the discrete ray-trace description by systematically increasing the number of discrete rays used. It is also shown that this fidelity is carried into transport procedures and resulting exposure quantities without sacrificing computational efficiency.

Solar proton exposure of an ICRU sphere within a complex structure part II: Ray-trace geometry.

PubMed

Slaba, Tony C; Wilson, John W; Badavi, Francis F; Reddell, Brandon D; Bahadori, Amir A

2016-06-01

A computationally efficient 3DHZETRN code with enhanced neutron and light ion (Z ≤ 2) propagation was recently developed for complex, inhomogeneous shield geometry described by combinatorial objects. Comparisons were made between 3DHZETRN results and Monte Carlo (MC) simulations at locations within the combinatorial geometry, and it was shown that 3DHZETRN agrees with the MC codes to the extent they agree with each other. In the present report, the 3DHZETRN code is extended to enable analysis in ray-trace geometry. This latest extension enables the code to be used within current engineering design practices utilizing fully detailed vehicle and habitat geometries. Through convergence testing, it is shown that fidelity in an actual shield geometry can be maintained in the discrete ray-trace description by systematically increasing the number of discrete rays used. It is also shown that this fidelity is carried into transport procedures and resulting exposure quantities without sacrificing computational efficiency. Published by Elsevier Ltd.

Geometrically complex 3D-printed phantoms for diffuse optical imaging.

PubMed

Dempsey, Laura A; Persad, Melissa; Powell, Samuel; Chitnis, Danial; Hebden, Jeremy C

2017-03-01

Tissue-equivalent phantoms that mimic the optical properties of human and animal tissues are commonly used in diffuse optical imaging research to characterize instrumentation or evaluate an image reconstruction method. Although many recipes have been produced for generating solid phantoms with specified absorption and transport scattering coefficients at visible and near-infrared wavelengths, the construction methods are generally time-consuming and are unable to create complex geometries. We present a method of generating phantoms using a standard 3D printer. A simple recipe was devised which enables printed phantoms to be produced with precisely known optical properties. To illustrate the capability of the method, we describe the creation of an anatomically accurate, tissue-equivalent premature infant head optical phantom with a hollow brain space based on MRI atlas data. A diffuse optical image of the phantom is acquired when a high contrast target is inserted into the hollow space filled with an aqueous scattering solution.

Evaluation of 3-D graphics software: A case study

NASA Technical Reports Server (NTRS)

Lores, M. E.; Chasen, S. H.; Garner, J. M.

1984-01-01

An efficient 3-D geometry graphics software package which is suitable for advanced design studies was developed. The advanced design system is called GRADE--Graphics for Advanced Design. Efficiency and ease of use are gained by sacrificing flexibility in surface representation. The immediate options were either to continue development of GRADE or to acquire a commercially available system which would replace or complement GRADE. Test cases which would reveal the ability of each system to satisfy the requirements were developed. A scoring method which adequately captured the relative capabilities of the three systems was presented. While more complex multi-attribute decision methods could be used, the selected method provides all the needed information without being so complex that it is difficult to understand. If the value factors are modestly perturbed, system Z is a clear winner based on its overall capabilities. System Z is superior in two vital areas: surfacing and ease of interface with application programs.

Geometrically complex 3D-printed phantoms for diffuse optical imaging

PubMed Central

Dempsey, Laura A.; Persad, Melissa; Powell, Samuel; Chitnis, Danial; Hebden, Jeremy C.

2017-01-01

Tissue-equivalent phantoms that mimic the optical properties of human and animal tissues are commonly used in diffuse optical imaging research to characterize instrumentation or evaluate an image reconstruction method. Although many recipes have been produced for generating solid phantoms with specified absorption and transport scattering coefficients at visible and near-infrared wavelengths, the construction methods are generally time-consuming and are unable to create complex geometries. We present a method of generating phantoms using a standard 3D printer. A simple recipe was devised which enables printed phantoms to be produced with precisely known optical properties. To illustrate the capability of the method, we describe the creation of an anatomically accurate, tissue-equivalent premature infant head optical phantom with a hollow brain space based on MRI atlas data. A diffuse optical image of the phantom is acquired when a high contrast target is inserted into the hollow space filled with an aqueous scattering solution. PMID:28663863

Measurement of in vitro and in vivo stent geometry and deformation by means of 3D imaging and stereo-photogrammetry.

PubMed

Zwierzak, Iwona; Cosentino, Daria; Narracott, Andrew J; Bonhoeffer, Philipp; Diaz, Vanessa; Fenner, John W; Schievano, Silvia

2014-12-01

To quantify variability of in vitro and in vivo measurement of 3D device geometry using 3D and biplanar imaging. Comparison of stent reconstruction is reported for in vitro coronary stent deployment (using micro-CT and optical stereo-photogrammetry) and in vivo pulmonary valve stent deformation (using 4DCT and biplanar fluoroscopy). Coronary stent strut length and inter-strut angle were compared in the fully deployed configuration. Local (inter-strut angle) and global (dog-boning ratio) measures of stent deformation were reported during stent deployment. Pulmonary valve stent geometry was assessed throughout the cardiac cycle by reconstruction of stent geometry and measurement of stent diameter. Good agreement was obtained between methods for assessment of coronary stent geometry with maximum disagreement of +/- 0.03 mm (length) and +/- 3 degrees (angle). The stent underwent large, non-uniform, local deformations during balloon inflation, which did not always correlate with changes in stent diameter. Three-dimensional reconstruction of the pulmonary valve stent was feasible for all frames of the fluoroscopy and for 4DCT images, with good correlation between the diameters calculated from the two methods. The largest compression of the stent during the cardiac cycle was 6.98% measured from fluoroscopy and 7.92% from 4DCT, both in the most distal ring. Quantitative assessment of stent geometry reconstructed from biplanar imaging methods in vitro and in vivo has shown good agreement with geometry reconstructed from 3D techniques. As a result of their short image acquisition time, biplanar methods may have significant advantages in the measurement of dynamic 3D stent deformation.

The H2O-CH3F Complex: a Combined Microwave and Infrared Spectroscopic Study Supported by Structure Calculations

NASA Astrophysics Data System (ADS)

Gnanasekar, Sharon Priya; Goubet, Manuel; Arunan, Elangannan; Georges, Robert; Soulard, Pascale; Asselin, Pierre; Huet, T. R.; Pirali, Olivier

2015-06-01

The H2O-CH3F complex could have two geometries, one with a hydrogen bond and one with the newly proposed carbon bond. While in general carbon bonds are weaker than hydrogen bonds, this complex appears to have comparable energies for the two structures. Infrared (IR) and microwave (MW) spectroscopic measurements using, respectively, the Jet-AILES apparatus and the FTMW spectrometer at the PhLAM laboratory, have been carried out to determine the structure of this complex. The IR spectrum shows the formation of the CH3F- H2O hydrogen bonded complex and small red-shifts in OH frequency most probably due to (CH3F)m-(H2O)n clusters. Noticeably, addition of CH_3F in the mixture promotes the formation of small water clusters. Preliminary MW spectroscopic measurements indicate the formation of the hydrogen bonded complex. So far, we have no experimental evidence for the carbon bonded structure. However, calculations of the Ar-CH3F complex show three energetically equivalent structures: a T-shape, a "fluorine" bond and a carbon bond. The MW spectrum of the (Ar)n-CH3F complexes is currently under analysis. Mani, D; Arunan, E. Phys. Chem. Chem. Phys. 2013, 15, 14377. Cirtog, M; Asselin, P; Soulard, P; Tremblay, B; Madebene, B; Alikhani, M. E; Georges, R; Moudens, A; Goubet, M; Huet, T.R; Pirali, O; Roy, P. J. Phys. Chem. A. 2011, 115, 2523 Kassi, S; Petitprez, D; Wlodarczak, G. J. Mol. Struct. 2000, 517-518, 375

2D polymeric cadmium(II) complexes containing 1,3-imidazolidine-2-thione (Imt) ligand, [Cd(Imt)(H2O)2(SO4)]n and [Cd(Imt)2(N3)2]n

NASA Astrophysics Data System (ADS)

Mahmood, Rashid; Ahmad, Saeed; Fettouhi, Mohammed; Roisnel, Thierry; Gilani, Mazhar Amjad; Mehmood, Kashif; Murtaza, Ghulam; Isab, Anvarhusein A.

2018-03-01

The present study aims at preparing and carrying out the structural investigation of two polymeric cadmium(II) complexes of imidazolidine-2-thione (Imt) based on sulfate or azide ions, [Cd(Imt)(H2O)2(SO4)]n (1) and [Cd(Imt)2(N3)2]n (2). The structures of the complexes were determined by single crystal X-ray analysis. Both compounds, 1 and 2 crystallize in the form of 2D coordination polymers and the cadmium(II) ion is six-coordinate having a distorted octahedral geometry in each compound. In 1, the metal ion is bonded to one sulfur atom of Imt and five oxygen atoms with two from water and three of bridging sulfate ions. In 2, the cadmium coordination sphere is completed by two Imt molecules binding through the sulfur atoms and four nitrogen atoms of bridging azide ions. The crystal structures are stabilized by intra and intermolecular hydrogen bonding interactions. The complexes were also characterized by IR and NMR spectroscopy and the spectroscopic data is consistent with the binding of the ligands.

Additive manufacturing of tools for lapping glass

NASA Astrophysics Data System (ADS)

Williams, Wesley B.

2013-09-01

Additive manufacturing technologies have the ability to directly produce parts with complex geometries without the need for secondary processes, tooling or fixtures. This ability was used to produce concave lapping tools with a VFlash 3D printer from 3D Systems. The lapping tools were first designed in Creo Parametric with a defined constant radius and radial groove pattern. The models were converted to stereolithography files which the VFlash used in building the parts, layer by layer, from a UV curable resin. The tools were rotated at 60 rpm and used with 120 grit and 220 grit silicon carbide lapping paste to lap 0.750" diameter fused silica workpieces. The samples developed a matte appearance on the lapped surface that started as a ring at the edge of the workpiece and expanded to the center. This indicated that as material was removed, the workpiece radius was beginning to match the tool radius. The workpieces were then cleaned and lapped on a second tool (with equivalent geometry) using a 3000 grit corundum aluminum oxide lapping paste, until a near specular surface was achieved. By using lapping tools that have been additively manufactured, fused silica workpieces can be lapped to approach a specified convex geometry. This approach may enable more rapid lapping of near net shape workpieces that minimize the material removal required by subsequent polishing. This research may also enable development of new lapping tool geometry and groove patterns for improved loose abrasive finishing.

A Case Study in Astronomical 3D Printing: The Mysterious η Carinae

NASA Astrophysics Data System (ADS)

Madura, Thomas I.

2017-05-01

Three-dimensional (3D) printing moves beyond interactive 3D graphics and provides an excellent tool for both visual and tactile learners, since 3D printing can now easily communicate complex geometries and full color information. Some limitations of interactive 3D graphics are also alleviated by 3D printable models, including issues of limited software support, portability, accessibility, and sustainability. We describe the motivations, methods, and results of our work on using 3D printing (1) to visualize and understand the η Car Homunculus nebula and central binary system and (2) for astronomy outreach and education, specifically, with visually impaired students. One new result we present is the ability to 3D print full-color models of η Car’s colliding stellar winds. We also demonstrate how 3D printing has helped us communicate our improved understanding of the detailed structure of η Car’s Homunculus nebula and central binary colliding stellar winds, and their links to each other. Attached to this article are full-color 3D printable files of both a red-blue Homunculus model and the η Car colliding stellar winds at orbital phase 1.045. 3D printing could prove to be vital to how astronomer’s reach out and share their work with each other, the public, and new audiences.

Photogrammetry for rapid prototyping: development of noncontact 3D reconstruction technologies

NASA Astrophysics Data System (ADS)

Knyaz, Vladimir A.

2002-04-01

An important stage of rapid prototyping technology is generating computer 3D model of an object to be reproduced. Wide variety of techniques for 3D model generation exists beginning with manual 3D models generation and finishing with full-automated reverse engineering system. The progress in CCD sensors and computers provides the background for integration of photogrammetry as an accurate 3D data source with CAD/CAM. The paper presents the results of developing photogrammetric methods for non-contact spatial coordinates measurements and generation of computer 3D model of real objects. The technology is based on object convergent images processing for calculating its 3D coordinates and surface reconstruction. The hardware used for spatial coordinates measurements is based on PC as central processing unit and video camera as image acquisition device. The original software for Windows 9X realizes the complete technology of 3D reconstruction for rapid input of geometry data in CAD/CAM systems. Technical characteristics of developed systems are given along with the results of applying for various tasks of 3D reconstruction. The paper describes the techniques used for non-contact measurements and the methods providing metric characteristics of reconstructed 3D model. Also the results of system application for 3D reconstruction of complex industrial objects are presented.

Mononuclear zinc(II) complexes of 2-((2-(piperazin-1-yl)ethylimino)methyl)-4-substituted phenols: Synthesis, structural characterization, DNA binding and cheminuclease activities

NASA Astrophysics Data System (ADS)

Ravichandran, J.; Gurumoorthy, P.; Karthick, C.; Kalilur Rahiman, A.

2014-03-01

Four new zinc(II) complexes [Zn(HL1-4)Cl2] (1-4), where HL1-4 = 2-((2-(piperazin-1-yl)ethylimino)methyl)-4-substituted phenols, have been isolated and fully characterized using various spectro-analytical techniques. The X-ray crystal structure of complex 4 shows the distorted trigonal-bipyramidal coordination geometry around zinc(II) ion. The crystal packing is stabilized by intermolecular NH⋯O hydrogen bonding interaction. The complexes display no d-d electronic band in the visible region due to d10 electronic configuration of zinc(II) ion. The electrochemical properties of the synthesized ligands and their complexes exhibit similar voltammogram at reduction potential due to electrochemically innocent Zn(II) ion, which evidenced that the electron transfer is due to the nature of the ligand. Binding interaction of complexes with calf thymus DNA was studied by UV-Vis absorption titration, viscometric titration and cyclic voltammetry. All complexes bind with CT DNA by intercalation, giving the binding affinity in the order of 2 > 1 ≫ 3 > 4. The prominent cheminuclease activity of complexes on plasmid DNA (pBR322 DNA) was observed in the absence and presence of H2O2. Oxidative pathway reveals that the underlying mechanism involves hydroxyl radical.

A double perturbation method of postbuckling analysis in 2D curved beams for assembly of 3D ribbon-shaped structures

NASA Astrophysics Data System (ADS)

Fan, Zhichao; Hwang, Keh-Chih; Rogers, John A.; Huang, Yonggang; Zhang, Yihui

2018-02-01

Mechanically-guided 3D assembly based on controlled, compressive buckling represents a promising, emerging approach for forming complex 3D mesostructures in advanced materials. Due to the versatile applicability to a broad set of material types (including device-grade single-crystal silicon) over length scales from nanometers to centimeters, a wide range of novel applications have been demonstrated in soft electronic systems, interactive bio-interfaces as well as tunable electromagnetic devices. Previously reported 3D designs relied mainly on finite element analyses (FEA) as a guide, but the massive numerical simulations and computational efforts necessary to obtain the assembly parameters for a targeted 3D geometry prevent rapid exploration of engineering options. A systematic understanding of the relationship between a 3D shape and the associated parameters for assembly requires the development of a general theory for the postbuckling process. In this paper, a double perturbation method is established for the postbuckling analyses of planar curved beams, of direct relevance to the assembly of ribbon-shaped 3D mesostructures. By introducing two perturbation parameters related to the initial configuration and the deformation, the highly nonlinear governing equations can be transformed into a series of solvable, linear equations that give analytic solutions to the displacements and curvatures during postbuckling. Systematic analyses of postbuckling in three representative ribbon shapes (sinusoidal, polynomial and arc configurations) illustrate the validity of theoretical method, through comparisons to the results of experiment and FEA. These results shed light on the relationship between the important deformation quantities (e.g., mode ratio and maximum strain) and the assembly parameters (e.g., initial configuration and the applied strain). This double perturbation method provides an attractive route to the inverse design of ribbon-shaped 3D geometries, as demonstrated in a class of helical mesostructures.

Single shot laser speckle based 3D acquisition system for medical applications

NASA Astrophysics Data System (ADS)

Khan, Danish; Shirazi, Muhammad Ayaz; Kim, Min Young

2018-06-01

The state of the art techniques used by medical practitioners to extract the three-dimensional (3D) geometry of different body parts requires a series of images/frames such as laser line profiling or structured light scanning. Movement of the patients during scanning process often leads to inaccurate measurements due to sequential image acquisition. Single shot structured techniques are robust to motion but the prevalent challenges in single shot structured light methods are the low density and algorithm complexity. In this research, a single shot 3D measurement system is presented that extracts the 3D point cloud of human skin by projecting a laser speckle pattern using a single pair of images captured by two synchronized cameras. In contrast to conventional laser speckle 3D measurement systems that realize stereo correspondence by digital correlation of projected speckle patterns, the proposed system employs KLT tracking method to locate the corresponding points. The 3D point cloud contains no outliers and sufficient quality of 3D reconstruction is achieved. The 3D shape acquisition of human body parts validates the potential application of the proposed system in the medical industry.

Copper(II) complexes of tridentate N, N, N', N″, N″-pentamethyldiethylenetriamine: Superoxide dismutase and inhibitory activity against bacteria and fungi

NASA Astrophysics Data System (ADS)

Patel, R. N.; Singh, Nripendra; Gundla, V. L. N.; Chauhan, U. K.

2007-03-01

A series of ternary copper(II) complexes containing same coordination sphere but difference in the counter ions, viz., [Cu(PMDT)(OAc)]PF 6(1); [Cu(PMDT)(OAc)]ClO 4(2); [Cu(PMDT)(OAc)]BF 4(3) and [Cu(PMDT)(OAc)]BPh 4(4) where PMDT = N, N, N', N″, N″-pentamethyldiethylenetriamine, OAc = Acetate ion were synthesized and characterized by means of spectroscopic, magnetic and cyclic voltammetric measurements. In frozen solution e.p.r. spectra, an interesting relation g|| > g⊥ has been observed which is a typical of the axially symmetric d 9 Cu II ( SCu = 1/2) having an unpaired electron in a d orbital. Single crystal X-ray analysis of (1) has revealed the presence of distorted square planar geometry. The influence of the counter ion on the complexes has been examined by performing some biological experiments like superoxide dismutase and anti-microbial activity.

Nature and potency interactions of the hydrogen bond through the NBO analysis for charge transfer complex between 2-amino-4-hydroxy-6-methylpyrimidine and 2,3-pyrazinedicarboxylic acid

NASA Astrophysics Data System (ADS)

Faizan, Mohd; Afroz, Ziya; Alam, Mohammad Jane; Bhat, Sheeraz Ahmad; Ahmad, Shabbir; Ahmad, Afaq

2018-05-01

The intermolecular interactions in complex formation between 2-amino-4-hydroxy-6-methylpyrimidine (AHMP) and 2,3-pyrazinedicarboxylicacid (PDCA) have been explored using density functional theory calculations. The isolated 1:1 molecular geometry of proton transfer (PT) complex between AHMP and PDCA has been optimized on a counterpoise corrected potential energy surface (PES) at DFT-B3LYP/6-31G(d,p) level of theory in the gaseous phase. Further, the formation of hydrogen bonded charge transfer (HBCT) complex between PDCA and AHMP has been also discussed. PT energy barrier between two extremes is calculated using potential energy surface (PES) scan by varying bond length. The intermolecular interactions have been analyzed from theoretical perspective of natural bond orbital (NBO) analysis. In addition, the interaction energy between molecular fragments involved in the complex formation has been also computed by counterpoise procedure at same level of theory.

Using 3D Printing for Rapid Prototyping of Characterization Tools for Investigating Powder Blend Behavior.

PubMed

Hirschberg, Cosima; Boetker, Johan P; Rantanen, Jukka; Pein-Hackelbusch, Miriam

2018-02-01

There is an increasing need to provide more detailed insight into the behavior of particulate systems. The current powder characterization tools are developed empirically and in many cases, modification of existing equipment is difficult. More flexible tools are needed to provide understanding of complex powder behavior, such as mixing process and segregation phenomenon. An approach based on the fast prototyping of new powder handling geometries and interfacing solutions for process analytical tools is reported. This study utilized 3D printing for rapid prototyping of customized geometries; overall goal was to assess mixing process of powder blends at small-scale with a combination of spectroscopic and mechanical monitoring. As part of the segregation evaluation studies, the flowability of three different paracetamol/filler-blends at different ratios was investigated, inter alia to define the percolation thresholds. Blends with a paracetamol wt% above the percolation threshold were subsequently investigated in relation to their segregation behavior. Rapid prototyping using 3D printing allowed designing two funnels with tailored flow behavior (funnel flow) of model formulations, which could be monitored with an in-line near-infrared (NIR) spectrometer. Calculating the root mean square (RMS) of the scores of the two first principal components of the NIR spectra visualized spectral variation as a function of process time. In a same setup, mechanical properties (basic flow energy) of the powder blend were monitored during blending. Rapid prototyping allowed for fast modification of powder testing geometries and easy interfacing with process analytical tools, opening new possibilities for more detailed powder characterization.

Three-Dimensional Weighting in Cone Beam FBP Reconstruction and Its Transformation Over Geometries.

PubMed

Tang, Shaojie; Huang, Kuidong; Cheng, Yunyong; Niu, Tianye; Tang, Xiangyang

2018-06-01

With substantially increased number of detector rows in multidetector CT (MDCT), axial scan with projection data acquired along a circular source trajectory has become the method-of-choice in increasing clinical applications. Recognizing the practical relevance of image reconstruction directly from the projection data acquired in the native cone beam (CB) geometry, especially in scenarios wherein the most achievable in-plane resolution is desirable, we present a three-dimensional (3-D) weighted CB-FBP algorithm in such geometry in this paper. We start the algorithm's derivation in the cone-parallel geometry. Via changing of variables, taking the Jacobian into account and making heuristic and empirical assumptions, we arrive at the formulas for 3-D weighted image reconstruction in the native CB geometry. Using the projection data simulated by computer and acquired by an MDCT scanner, we evaluate and verify performance of the proposed algorithm for image reconstruction directly from projection data acquired in the native CB geometry. The preliminary data show that the proposed algorithm performs as well as the 3-D weighted CB-FBP algorithm in the cone-parallel geometry. The proposed algorithm is anticipated to find its utility in extensive clinical and preclinical applications wherein the reconstruction of images in the native CB geometry, i.e., the geometry for data acquisition, is of relevance.

One dimensional coordination polymers: Synthesis, crystal structures and spectroscopic properties

NASA Astrophysics Data System (ADS)

Karaağaç, Dursun; Kürkçüoğlu, Güneş Süheyla; Şenyel, Mustafa; Şahin, Onur

2016-11-01

Two new one dimensional (1D) cyanide complexes, namely [M(4-aepy)2(H2O)2][Pt(CN)4], (4-aepy = 4-(2-aminoethyl)pyridine M = Cu(II) (1) or Zn(II) (2)), have been synthesized and characterized by vibrational (FT-IR and Raman) spectroscopy, single crystal X-ray diffraction, thermal and elemental analyses techniques. The crystallographic analyses reveal that 1 and 2 are isomorphous and isostructural, and crystallize in the monoclinic system and C2 space group. The Pt(II) ions are coordinated by four cyanide-carbon atoms in the square-planar geometry and the [Pt(CN)4]2- ions act as a counter ion. The M(II) ions display an N4O2 coordination sphere with a distorted octahedral geometry, the nitrogen donors belonging to four molecules of the organic 4-aepy that act as unidentate ligands and two oxygen atoms from aqua ligands. The crystal structures of 1 and 2 are similar each other and linked via intermolecular hydrogen bonding, Pt⋯π interactions to form 3D supramolecular network. Vibration assignments of all the observed bands are given and the spectral features also supported to the crystal structures of the complexes.

TU-H-CAMPUS-IeP3-02: Neurovascular 4D Parametric Imaging Using Co-Registration of Biplane DSA Sequences with 3D Vascular Geometry Obtained From Cone Beam CT

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

Balasubramoniam, A; Bednarek, D; Rudin, S

Purpose: To create 4D parametric images using biplane Digital Subtraction Angiography (DSA) sequences co-registered with the 3D vascular geometry obtained from Cone Beam-CT (CBCT). Methods: We investigated a method to derive multiple 4D Parametric Imaging (PI) maps using only one CBCT acquisition. During this procedure a 3D-DSA geometry is stored and used subsequently for all 4D images. Each time a biplane DSA is acquired, we calculate 2D parametric maps of Bolus Arrival Time (BAT), Mean Transit Time (MTT) and Time to Peak (TTP). Arterial segments which are nearly parallel with one of the biplane imaging planes in the 2D parametricmore » maps are co-registered with the 3D geometry. The values in the remaining vascular network are found using spline interpolation since the points chosen for co-registration on the vasculature are discrete and remaining regions need to be interpolated. To evaluate the method we used a patient CT volume data set for 3D printing a neurovascular phantom containing a complete Circle of Willis. We connected the phantom to a flow loop with a peristaltic pump, simulating physiological flow conditions. Contrast media was injected with an automatic injector at 10 ml/sec. Images were acquired with a Toshiba Infinix C-arm and 4D parametric image maps of the vasculature were calculated. Results: 4D BAT, MTT, and TTP parametric image maps of the Circle of Willis were derived. We generated color-coded 3D geometries which avoided artifacts due to vessel overlap or foreshortening in the projection direction. Conclusion: The software was tested successfully and multiple 4D parametric images were obtained from biplane DSA sequences without the need to acquire additional 3D-DSA runs. This can benefit the patient by reducing the contrast media and the radiation dose normally associated with these procedures. Partial support from NIH Grant R01-EB002873 and Toshiba Medical Systems Corp.« less

Identification of non-classical C-H···M interactions in early and late transition metal complexes containing the CH(ArO)3 ligand.

PubMed

Lein, Matthias; Harrison, John A; Nielson, Alastair J

2013-08-14

The fully optimised DFT structure of the d(0) complex [{CH(ArO)3}Ti(NEt2)] (2) at the B3LYP level compares well with the distorted tetrahedral geometry shown by the X-ray crystal structure. QTAIM analysis of the electron density associated with the C-H···Ti interaction shows a well defined bond critical point, a bond path between the hydrogen and titanium centres and a negative value for the energy density indicative of covalency. A natural bond orbital (NBO) picture of the interaction shows that the C-H σ bond electron density donates to a d hybrid orbital on the metal in a linear fashion. Calculated IR and NMR data for the components of the interaction are consistent with experiment. The computed structures for [{CH(ArO)3}Ti(OPh)] (3), [{CH(ArO)3}Zr(NEt2)] (4), [{CH(ArO)3}Hf(NEt2)] (5), show tetrahedral geometries and QTAIM and NBO properties similar to (2). [{CH(ArO)3}Mo(NEt2)] (6) shows distortion of the tripodal ligand and a reduced C-H···M bond angle with properties more consistent with a C-H···M side-on donor interaction. In [{CH(ArO)3}Fe(NEt2)] (7) the C-H···M bond angle is linear and involves a donor interaction. An energy minimised structure maintaining the three fold coordination to the tripodal ligand was not obtained for [{CH(ArO)3}Ni(NEt2)](2-) but changing from a diethyl amide ligand to phenolato gave energy minimised [{CH(ArO)3}Ni(OPh)](2-) (8). This structure shows a distorted square planar geometry with a substantially bent phenoxo ligand and a near linear C-H···M covalent interaction with donor and back bonding properties. The work shows that linear C-H···M interactions can have both agostic and weak hydrogen bond-like covalency.

Present-day stress field in subduction zones: Insights from 3D viscoelastic models and data

NASA Astrophysics Data System (ADS)

Petricca, Patrizio; Carminati, Eugenio

2016-01-01

3D viscoelastic FE models were performed to investigate the impact of geometry and kinematics on the lithospheric stress in convergent margins. Generic geometries were designed in order to resemble natural subduction. Our model predictions mirror the results of previous 2D models concerning the effects of lithosphere-mantle relative flow on stress regimes, and allow a better understanding of the lateral variability of the stress field. In particular, in both upper and lower plates, stress axes orientations depend on the adopted geometry and axes rotations occur following the trench shape. Generally stress axes are oriented perpendicular or parallel to the trench, with the exception of the slab lateral tips where rotations occur. Overall compression results in the upper plate when convergence rate is faster than mantle flow rate, suggesting a major role for convergence. In the slab, along-strike tension occurs at intermediate and deeper depths (> 100 km) in case of mantle flow sustaining the sinking lithosphere and slab convex geometry facing mantle flow or in case of opposing mantle flow and slab concave geometry facing mantle flow. Along-strike compression is predicted in case of sustaining mantle flow and concave slabs or in case of opposing mantle flow and convex slabs. The slab stress field is thus controlled by the direction of impact of mantle flow onto the slab and by slab longitudinal curvature. Slab pull produces not only tension in the bending region of subducted plate but also compression where upper and lower plates are coupled. A qualitative comparison between results and data in selected subductions indicates good match for South America, Mariana and Tonga-Kermadec subductions. Discrepancies, as for Sumatra-Java, emerge due to missing geometric (e.g., occurrence of fault systems and local changes in the orientation of plate boundaries) and rheological (e.g., plasticity associated with slab bending, anisotropy) complexities in the models.

Wave Propagation in Non-Stationary Statistical Mantle Models at the Global Scale

NASA Astrophysics Data System (ADS)

Meschede, M.; Romanowicz, B. A.

2014-12-01

We study the effect of statistically distributed heterogeneities that are smaller than the resolution of current tomographic models on seismic waves that propagate through the Earth's mantle at teleseismic distances. Current global tomographic models are missing small-scale structure as evidenced by the failure of even accurate numerical synthetics to explain enhanced coda in observed body and surface waveforms. One way to characterize small scale heterogeneity is to construct random models and confront observed coda waveforms with predictions from these models. Statistical studies of the coda typically rely on models with simplified isotropic and stationary correlation functions in Cartesian geometries. We show how to construct more complex random models for the mantle that can account for arbitrary non-stationary and anisotropic correlation functions as well as for complex geometries. Although this method is computationally heavy, model characteristics such as translational, cylindrical or spherical symmetries can be used to greatly reduce the complexity such that this method becomes practical. With this approach, we can create 3D models of the full spherical Earth that can be radially anisotropic, i.e. with different horizontal and radial correlation functions, and radially non-stationary, i.e. with radially varying model power and correlation functions. Both of these features are crucial for a statistical description of the mantle in which structure depends to first order on the spherical geometry of the Earth. We combine different random model realizations of S velocity with current global tomographic models that are robust at long wavelengths (e.g. Meschede and Romanowicz, 2014, GJI submitted), and compute the effects of these hybrid models on the wavefield with a spectral element code (SPECFEM3D_GLOBE). We finally analyze the resulting coda waves for our model selection and compare our computations with observations. Based on these observations, we make predictions about the strength of unresolved small-scale structure and extrinsic attenuation.

Patient-specific surgical planning and hemodynamic computational fluid dynamics optimization through free-form haptic anatomy editing tool (SURGEM).

PubMed

Pekkan, Kerem; Whited, Brian; Kanter, Kirk; Sharma, Shiva; de Zelicourt, Diane; Sundareswaran, Kartik; Frakes, David; Rossignac, Jarek; Yoganathan, Ajit P

2008-11-01

The first version of an anatomy editing/surgical planning tool (SURGEM) targeting anatomical complexity and patient-specific computational fluid dynamics (CFD) analysis is presented. Novel three-dimensional (3D) shape editing concepts and human-shape interaction technologies have been integrated to facilitate interactive surgical morphology alterations, grid generation and CFD analysis. In order to implement "manual hemodynamic optimization" at the surgery planning phase for patients with congenital heart defects, these tools are applied to design and evaluate possible modifications of patient-specific anatomies. In this context, anatomies involve complex geometric topologies and tortuous 3D blood flow pathways with multiple inlets and outlets. These tools make it possible to freely deform the lumen surface and to bend and position baffles through real-time, direct manipulation of the 3D models with both hands, thus eliminating the tedious and time-consuming phase of entering the desired geometry using traditional computer-aided design (CAD) systems. The 3D models of the modified anatomies are seamlessly exported and meshed for patient-specific CFD analysis. Free-formed anatomical modifications are quantified using an in-house skeletization based cross-sectional geometry analysis tool. Hemodynamic performance of the systematically modified anatomies is compared with the original anatomy using CFD. CFD results showed the relative importance of the various surgically created features such as pouch size, vena cave to pulmonary artery (PA) flare and PA stenosis. An interactive surgical-patch size estimator is also introduced. The combined design/analysis cycle time is used for comparing and optimizing surgical plans and improvements are tabulated. The reduced cost of patient-specific shape design and analysis process, made it possible to envision large clinical studies to assess the validity of predictive patient-specific CFD simulations. In this paper, model anatomical design studies are performed on a total of eight different complex patient specific anatomies. Using SURGEM, more than 30 new anatomical designs (or candidate configurations) are created, and the corresponding user times presented. CFD performances for eight of these candidate configurations are also presented.

Three-dimensional scaffolding to investigate neuronal derivatives of human embryonic stem cells.

PubMed

Soman, Pranav; Tobe, Brian T D; Lee, Jin Woo; Winquist, Alicia M; Singec, Ilyas; Vecchio, Kenneth S; Snyder, Evan Y; Chen, Shaochen

2012-10-01

Access to unlimited numbers of live human neurons derived from stem cells offers unique opportunities for in vitro modeling of neural development, disease-related cellular phenotypes, and drug testing and discovery. However, to develop informative cellular in vitro assays, it is important to consider the relevant in vivo environment of neural tissues. Biomimetic 3D scaffolds are tools to culture human neurons under defined mechanical and physico-chemical properties providing an interconnected porous structure that may potentially enable a higher or more complex organization than traditional two-dimensional monolayer conditions. It is known that even minor variations in the internal geometry and mechanical properties of 3D scaffolds can impact cell behavior including survival, growth, and cell fate choice. In this report, we describe the design and engineering of 3D synthetic polyethylene glycol (PEG)-based and biodegradable gelatin-based scaffolds generated by a free form fabrication technique with precise internal geometry and elastic stiffnesses. We show that human neurons, derived from human embryonic stem (hESC) cells, are able to adhere to these scaffolds and form organoid structures that extend in three dimensions as demonstrated by confocal and electron microscopy. Future refinements of scaffold structure, size and surface chemistries may facilitate long term experiments and designing clinically applicable bioassays.

Rapid 3D printing of anatomically accurate and mechanically heterogeneous aortic valve hydrogel scaffolds

PubMed Central

Hockaday, L A; Kang, K H; Colangelo, N W; Cheung, P Y C; Duan, B; Malone, E; Wu, J; Girardi, L N; Bonassar, L J; Lipson, H; Chu, C C; Butcher, J T

2013-01-01

The aortic valve exhibits complex three-dimensional (3D) anatomy and heterogeneity essential for long-term efficient biomechanical function. These are, however, challenging to mimic in de novo engineered living tissue valve strategies. We present a novel simultaneous 3D-printing/photocrosslinking technique for rapidly engineering complex, heterogeneous aortic valve scaffolds. Native anatomic and axisymmetric aortic valve geometries (root wall and tri-leaflets) with 12 to 22 mm inner diameters (ID) were 3D printed with poly-ethylene glycol-diacrylate (PEG-DA) hydrogels (700 or 8000 MW) supplemented with alginate. 3D printing geometric accuracy was quantified and compared using Micro-CT. Porcine aortic valve interstitial cells (PAVIC) seeded scaffolds were cultured for up to 21 days. Results showed that blended PEG-DA scaffolds could achieve over 10-fold range in elastic modulus (5.3±0.9 to 74.6±1.5 kPa). 3D printing times for valve conduits with mechanically contrasting hydrogels were optimized to 14 to 45 minutes, increasing linearly with conduit diameter. Larger printed valves had greater shape fidelity (93.3±2.6, 85.1±2.0, and 73.3±5.2% for 22, 17, and 12 mm ID porcine valves; 89.1±4.0, 84.1±5.6, and 66.6±5.2% for simplified valves). PAVIC seeded scaffolds maintained near 100% viability over 21 days. These results demonstrate that 3D hydrogel printing with controlled photocrosslinking can rapidly fabricate anatomical heterogeneous valve conduits that support cell engraftment. PMID:22914604

Dynamics in thin folded polymer films

NASA Astrophysics Data System (ADS)

Croll, Andrew; Rozairo, Damith

Origami and Kirigami inspired structures depend on a complex interplay between geometry and material properties. While clearly important to the overall function, very little attention has focused on how extreme curvatures and singularities in real materials influence the overall dynamic behaviour of folded structures. In this work we use a set of three polymer thin films in order to closely examine the interaction of material and geometry. Specifically, we use polydimethylsiloxane (PDMS), polystyrene (PS) and polycarbonate (PC) thin films which we subject to loading in several model geometries of varying complexity. Depending on the material, vastly different responses are noted in our experiments; D-cones can annihilate, cut or lead to a crumpling cascade when pushed through a film. Remarkably, order can be generated with additional perturbation. Finally, the role of adhesion in complex folded structures can be addressed. AFOSR under the Young Investigator Program (FA9550-15-1-0168).

Accurate reconstruction of 3D cardiac geometry from coarsely-sliced MRI.

PubMed

Ringenberg, Jordan; Deo, Makarand; Devabhaktuni, Vijay; Berenfeld, Omer; Snyder, Brett; Boyers, Pamela; Gold, Jeffrey

2014-02-01

We present a comprehensive validation analysis to assess the geometric impact of using coarsely-sliced short-axis images to reconstruct patient-specific cardiac geometry. The methods utilize high-resolution diffusion tensor MRI (DTMRI) datasets as reference geometries from which synthesized coarsely-sliced datasets simulating in vivo MRI were produced. 3D models are reconstructed from the coarse data using variational implicit surfaces through a commonly used modeling tool, CardioViz3D. The resulting geometries were then compared to the reference DTMRI models from which they were derived to analyze how well the synthesized geometries approximate the reference anatomy. Averaged over seven hearts, 95% spatial overlap, less than 3% volume variability, and normal-to-surface distance of 0.32 mm was observed between the synthesized myocardial geometries reconstructed from 8 mm sliced images and the reference data. The results provide strong supportive evidence to validate the hypothesis that coarsely-sliced MRI may be used to accurately reconstruct geometric ventricular models. Furthermore, the use of DTMRI for validation of in vivo MRI presents a novel benchmark procedure for studies which aim to substantiate their modeling and simulation methods using coarsely-sliced cardiac data. In addition, the paper outlines a suggested original procedure for deriving image-based ventricular models using the CardioViz3D software. Copyright © 2013 Elsevier Ireland Ltd. All rights reserved.

Synthesis and crystal structure of a novel Mn(II) coordination polymer with 3-(4-(1H-benzo[d]imidazol-1-yl)-4-methoxyphenyl)-1-phenylprop-2-en-1-one ligands

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

Wang, G.-F., E-mail: wgf1979@126.com; Zhang, X., E-mail: zhangx@hit.edu.cn; Sun, S.-W., E-mail: s-shuwen@163.com

3-(4-(1H-Benzo[d]imidazol-1-yl)-4-methoxyphenyl)-1-phenylprop-2-en-1-one (L{sup 1}, 1) and its Mn(II) complex, [Mn(L{sup 1}){sub 2}(SCN){sub 2}]{sub ∞} (2), were synthesized and characterized by elemental analyses, IR spectroscopy and single-crystal X-ray diffraction. The Mn(II) ion in 2 is six-coordinated to four nitrogen atoms of two L{sup 1} ligands, two SCN-ligands, and two oxygen atoms of other two L{sup 1} ligands to form a distorted octahedral geometry. Therefore, each L{sup 1} links Mn ions through the O and N atoms to generate 2D sheet structure.

Improved Simulation of Electrodiffusion in the Node of Ranvier by Mesh Adaptation.

PubMed

Dione, Ibrahima; Deteix, Jean; Briffard, Thomas; Chamberland, Eric; Doyon, Nicolas

2016-01-01

In neural structures with complex geometries, numerical resolution of the Poisson-Nernst-Planck (PNP) equations is necessary to accurately model electrodiffusion. This formalism allows one to describe ionic concentrations and the electric field (even away from the membrane) with arbitrary spatial and temporal resolution which is impossible to achieve with models relying on cable theory. However, solving the PNP equations on complex geometries involves handling intricate numerical difficulties related either to the spatial discretization, temporal discretization or the resolution of the linearized systems, often requiring large computational resources which have limited the use of this approach. In the present paper, we investigate the best ways to use the finite elements method (FEM) to solve the PNP equations on domains with discontinuous properties (such as occur at the membrane-cytoplasm interface). 1) Using a simple 2D geometry to allow comparison with analytical solution, we show that mesh adaptation is a very (if not the most) efficient way to obtain accurate solutions while limiting the computational efforts, 2) We use mesh adaptation in a 3D model of a node of Ranvier to reveal details of the solution which are nearly impossible to resolve with other modelling techniques. For instance, we exhibit a non linear distribution of the electric potential within the membrane due to the non uniform width of the myelin and investigate its impact on the spatial profile of the electric field in the Debye layer.

Development and application of a 3-D geometry/mass model for LDEF satellite ionizing radiation assessments

NASA Technical Reports Server (NTRS)

Colborn, B. L.; Armstrong, T. W.

1992-01-01

A computer model of the three dimensional geometry and material distributions for the LDEF spacecraft, experiment trays, and, for selected trays, the components of experiments within a tray was developed for use in ionizing radiation assessments. The model is being applied to provide 3-D shielding distributions around radiation dosimeters to aid in data interpretation, particularly in assessing the directional properties of the radiation exposure. Also, the model has been interfaced with radiation transport codes for 3-D dosimetry response predictions and for calculations related to determining the accuracy of trapped proton and cosmic ray environment models. The methodology is described used in developing the 3-D LDEF model and the level of detail incorporated. Currently, the trays modeled in detail are F2, F8, and H12 and H3. Applications of the model which are discussed include the 3-D shielding distributions around various dosimeters, the influence of shielding on dosimetry responses, and comparisons of dose predictions based on the present 3-D model vs those from 1-D geometry model approximations used in initial estimates.

Novel method for measuring a dense 3D strain map of robotic flapping wings

NASA Astrophysics Data System (ADS)

Li, Beiwen; Zhang, Song

2018-04-01

Measuring dense 3D strain maps of the inextensible membranous flapping wings of robots is of vital importance to the field of bio-inspired engineering. Conventional high-speed 3D videography methods typically reconstruct the wing geometries through measuring sparse points with fiducial markers, and thus cannot obtain the full-field mechanics of the wings in detail. In this research, we propose a novel system to measure a dense strain map of inextensible membranous flapping wings by developing a superfast 3D imaging system and a computational framework for strain analysis. Specifically, first we developed a 5000 Hz 3D imaging system based on the digital fringe projection technique using the defocused binary patterns to precisely measure the dynamic 3D geometries of rapidly flapping wings. Then, we developed a geometry-based algorithm to perform point tracking on the precisely measured 3D surface data. Finally, we developed a dense strain computational method using the Kirchhoff-Love shell theory. Experiments demonstrate that our method can effectively perform point tracking and measure a highly dense strain map of the wings without many fiducial markers.

Progress report on PIXIE3D, a fully implicit 3D extended MHD solver

NASA Astrophysics Data System (ADS)

Chacon, Luis

2008-11-01

Recently, invited talk at DPP07 an optimal, massively parallel implicit algorithm for 3D resistive magnetohydrodynamics (PIXIE3D) was demonstrated. Excellent algorithmic and parallel results were obtained with up to 4096 processors and 138 million unknowns. While this is a remarkable result, further developments are still needed for PIXIE3D to become a 3D extended MHD production code in general geometries. In this poster, we present an update on the status of PIXIE3D on several fronts. On the physics side, we will describe our progress towards the full Braginskii model, including: electron Hall terms, anisotropic heat conduction, and gyroviscous corrections. Algorithmically, we will discuss progress towards a robust, optimal, nonlinear solver for arbitrary geometries, including preconditioning for the new physical effects described, the implementation of a coarse processor-grid solver (to maintain optimal algorithmic performance for an arbitrarily large number of processors in massively parallel computations), and of a multiblock capability to deal with complicated geometries. L. Chac'on, Phys. Plasmas 15, 056103 (2008);

3D Numerical simulation of bed morphological responses to complex in-streamstructures

NASA Astrophysics Data System (ADS)

Xu, Y.; Liu, X.

2017-12-01

In-stream structures are widely used in stream restoration for both hydraulic and ecologicalpurposes. The geometries of the structures are usually designed to be extremely complex andirregular, so as to provide nature-like physical habitat. The aim of this study is to develop anumerical model to accurately predict the bed-load transport and the morphological changescaused by the complex in-stream structures. This model is developed in the platform ofOpenFOAM. In the hydrodynamics part, it utilizes different turbulence models to capture thedetailed turbulence information near the in-stream structures. The technique of immersedboundary method (IBM) is efficiently implemented in the model to describe the movable bendand the rigid solid body of in-stream structures. With IBM, the difficulty of mesh generation onthe complex geometry is greatly alleviated, and the bed surface deformation is able to becoupled in to flow system. This morphodynamics model is firstly validated by simple structures,such as the morphology of the scour in log-vane structure. Then it is applied in a more complexstructure, engineered log jams (ELJ), which consists of multiple logs piled together. Thenumerical results including turbulence flow information and bed morphological responses areevaluated against the experimental measurement within the exact same flow condition.

Multi-scale Fracture Patterns Associated with a Complex Anticline Structure: Insights from Field Outcrop Analogues of the Jebel Hafit Pericline, Al Ain-UAE

NASA Astrophysics Data System (ADS)

Kokkalas, S.; Jones, R. R.; Long, J. J.; Zampos, M.; Wilkinson, M. W.; Gilment, S.

2017-12-01

The formation of folds and their associated fracture patterns plays an important role in controlling the migration and concentration of fluids within the upper crust. Prediction of fracture patterns from various fold shapes and kinematics still remains poorly understood in terms of spatial and temporal distribution of fracture sets. Thus, a more detailed field-based multi scale approach is required to better constrain 3D models of fold-fracture relationships, which are critical for reservoir characterization studies. In order to generate reservoir-scale fracture models representative fracture properties across a wider range of scales are needed. For this reason we applied modern geospatial technologies, including terrestrial LiDAR, photogrammetry and satellite images in the asymmetric, east verging, four-way closure Jebel Hafit anticline, in the eastern part of the United Arab Emirates. The excellent surface outcrops allowed the rapid acquisition of extensive areas of fracture data from both limbs and fold hinge area of the anticline, even from large areas of steep exposure that are practically inaccessible on foot. The digital outcrops provide longer 1D transects, and 2D or 3D surface datasets and give more robust data, particularly for fracture heights, lengths, spacing, clustering, termination and connectivity. The fracture patterns across the folded structure are more complex than those predicted from conceptual models and geomechanical fracture modeling. Mechanical layering, pre-existing structures and sedimentation during fold growth seem to exert a critical influence in the development of fracture systems within Jebel Hafit anticline and directly affect fracture orientations, spacing/intensity, segmentation and connectivity. Seismic and borehole data provide additional constraints on the sub-surface fold geometry and existence of large-scale thrusting in the core of the anticline. The complexity of the relationship between fold geometry and fracture intensity is presented and the implications for prediction of fracture networks in naturally fractured reservoirs are discussed.

Real-Time Mapping Using Stereoscopic Vision Optimization

DTIC Science & Technology

2005-03-01

pinhole geometry . . . . . . . . . . . . . . 17 2.8. Artificially textured scenes . . . . . . . . . . . . . . . . . . . . 23 3.1. Bilbo the robot...geometry. 2.2.1 The Fundamental Matrix. The fundamental matrix (F) describes the relationship between a pair of 2D pictures of a 3D scene . This is...eight CCD cameras to compute a mesh model of the environment from a large number of overlapped 3D images. In [1,17], a range scanner is combined with a

Micro-tomography based Geometry Modeling of Three-Dimensional Braided Composites

NASA Astrophysics Data System (ADS)

Fang, Guodong; Chen, Chenghua; Yuan, Shenggang; Meng, Songhe; Liang, Jun

2018-06-01

A tracking and recognizing algorithm is proposed to automatically generate irregular cross-sections and central path of braid yarn within the 3D braided composites by using sets of high resolution tomography images. Only the initial cross-sections of braid yarns in a tomography image after treatment are required to be calibrated manually as searching cross-section template. The virtual geometry of 3D braided composites including some detailed geometry information, such as the braid yarn squeezing deformation, braid yarn distortion and braid yarn path deviation etc., can be reconstructed. The reconstructed geometry model can reflect the change of braid configurations during solidification process. The geometry configurations and mechanical properties of the braided composites are analyzed by using the reconstructed geometry model.

Experimental and numerical analysis of interlocking rib formation at sheet metal blanking

NASA Astrophysics Data System (ADS)

Bolka, Špela; Bratuš, Vitoslav; Starman, Bojan; Mole, Nikolaj

2018-05-01

Cores for electrical motors are typically produced by blanking of laminations and then stacking them together, with, for instance, interlocking ribs or welding. Strict geometrical tolerances, both on the lamination and on the stack, combined with complex part geometry and harder steel strip material, call for use of predictive methods to optimize the process before actual blanking to reduce the costs and speed up the process. One of the major influences on the final stack geometry is the quality of the interlocking ribs. A rib is formed in one step and joined with the rib of the preceding lamination in the next. The quality of the joint determines the firmness of the stack and also influences its. The geometrical and positional accuracy is thus crucial in rib formation process. In this study, a complex experimental and numerical analysis of interlocking rib formation has been performed. The aim of the analysis is to numerically predict the shape of the rib in order to perform a numerical simulation of the stack formation in the next step of the process. A detailed experimental research has been performed in order to characterize influential parameters on the rib formation and the geometry of the ribs itself, using classical and 3D laser microscopy. The formation of the interlocking rib is then simulated using Abaqus Explicit. The Hilll 48 constitutive material model is based on extensive and novel material characterization process, combining data from in-plane and out-of-plane material tests to perform a 3D analysis of both, rib formation and rib joining. The study shows good correlation between the experimental and numerical results.

Potential of direct metal deposition technology for manufacturing thick functionally graded coatings and parts for reactors components

NASA Astrophysics Data System (ADS)

Thivillon, L.; Bertrand, Ph.; Laget, B.; Smurov, I.

2009-03-01

Direct metal deposition (DMD) is an automated 3D deposition process arising from laser cladding technology with co-axial powder injection to refine or refurbish parts. Recently DMD has been extended to manufacture large-size near-net-shape components. When applied for manufacturing new parts (or their refinement), DMD can provide tailored thermal properties, high corrosion resistance, tailored tribology, multifunctional performance and cost savings due to smart material combinations. In repair (refurbishment) operations, DMD can be applied for parts with a wide variety of geometries and sizes. In contrast to the current tool repair techniques such as tungsten inert gas (TIG), metal inert gas (MIG) and plasma welding, laser cladding technology by DMD offers a well-controlled heat-treated zone due to the high energy density of the laser beam. In addition, this technology may be used for preventative maintenance and design changes/up-grading. One of the advantages of DMD is the possibility to build functionally graded coatings (from 1 mm thickness and higher) and 3D multi-material objects (for example, 100 mm-sized monolithic rectangular) in a single-step manufacturing cycle by using up to 4-channel powder feeder. Approved materials are: Fe (including stainless steel), Ni and Co alloys, (Cu,Ni 10%), WC compounds, TiC compounds. The developed coatings/parts are characterized by low porosity (<1%), fine microstructure, and their microhardness is close to the benchmark value of wrought alloys after thermal treatment (Co-based alloy Stellite, Inox 316L, stainless steel 17-4PH). The intended applications concern cooling elements with complex geometry, friction joints under high temperature and load, light-weight mechanical support structures, hermetic joints, tubes with complex geometry, and tailored inside and outside surface properties, etc.

Using the integral equations method to model a 2G racetrack coil with anisotropic critical current dependence

NASA Astrophysics Data System (ADS)

Martins, F. G. R.; Sass, F.; Barusco, P.; Ferreira, A. C.; de Andrade, R., Jr.

2017-11-01

Second-generation (2G) superconducting wires have already proved their potential in several applications. These materials have a highly nonlinear behavior that turns an optimized engineering project into a challenge. Between several numerical techniques that can be used to perform this task, the integral equations (IE) method stands out for avoiding mesh problems by representing the 2G wire cross-sectional area by a line. While most applications need to be represented in a 3D geometry, the IE is limited to longitudinal or axisymmetric models. This work demonstrates that a complex 3D geometry can be modeled by several coupled simulations using the IE method. In order to prove this statement, the proposed technique was used to simulate a 2G racetrack coil considering the self-field magnitude (B) and incidence angle (θ) on the tape. The J c characteristic was modeled in terms of parallel and normal to the tape plane magnetic field components (J c(B ∥ , B ⊥)) obtained from a V-I(B, θ) characterization of a tape segment. This result was implemented using commercial software with both A-V (vector magnetic potential and scalar voltage potential) and IE coupled simulations solved by finite elements. This solution bypasses the meshing problem due to the tapes slim geometry, considering each turn a single 1D model, all magnetically interacting in two 2D models. The simulations results are in good agreement to what was both expected and observed in the literature. The simulation is compared to the measured V-I characteristic for a single pancake racetrack coil built with same geometry as its simulation models, and a theoretical study demonstrates the possibilities of the proposed tool for analyzing a racetrack coil current density and electric field behavior in each of its turns.

Modeling injection molding of net-shape active ceramic components.

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

Baer, Tomas; Cote, Raymond O.; Grillet, Anne Mary

2006-11-01

To reduce costs and hazardous wastes associated with the production of lead-based active ceramic components, an injection molding process is being investigated to replace the current machining process. Here, lead zirconate titanate (PZT) ceramic particles are suspended in a thermoplastic resin and are injected into a mold and allowed to cool. The part is then bisque fired and sintered to complete the densification process. To help design this new process we use a finite element model to describe the injection molding of the ceramic paste. Flow solutions are obtained using a coupled, finite-element based, Newton-Raphson numerical method based on themore » GOMA/ARIA suite of Sandia flow solvers. The evolution of the free surface is solved with an advanced level set algorithm. This approach incorporates novel methods for representing surface tension and wetting forces that affect the evolution of the free surface. Thermal, rheological, and wetting properties of the PZT paste are measured for use as input to the model. The viscosity of the PZT is highly dependent both on temperature and shear rate. One challenge in modeling the injection process is coming up with appropriate constitutive equations that capture relevant phenomenology without being too computationally complex. For this reason we model the material as a Carreau fluid and a WLF temperature dependence. Two-dimensional (2D) modeling is performed to explore the effects of the shear in isothermal conditions. Results indicate that very low viscosity regions exist near walls and that these results look similar in terms of meniscus shape and fill times to a simple Newtonian constitutive equation at the shear-thinned viscosity for the paste. These results allow us to pick a representative viscosity to use in fully three-dimensional (3D) simulation, which because of numerical complexities are restricted to using a Newtonian constitutive equation. Further 2D modeling at nonisothermal conditions shows that the choice of representative Newtonian viscosity is dependent on the amount of heating of the initially room temperature mold. An early 3D transient model shows that the initial design of the distributor is sub-optimal. However, these simulations take several months to run on 4 processors of an HP workstation using a preconditioner/solver combination of ILUT/GMRES with fill factors of 3 and PSPG stabilization. Therefore, several modifications to the distributor geometry and orientations of the vents and molds have been investigated using much faster 3D steady-state simulations. The pressure distribution for these steady-state calculations is examined for three different distributor designs to see if this can indicate which geometry has the superior design. The second modification, with a longer distributor, is shown to have flatter, more monotonic isobars perpendicular to the flow direction indicating a better filling process. The effects of the distributor modifications, as well as effects of the mold orientation, have also been examined with laboratory experiments in which the flow of a viscous Newtonian oil entering transparent molds is recorded visually. Here, the flow front is flatter and voids are reduced for the second geometry compared to the original geometry. A horizontal orientation, as opposed to the planned vertical orientation, results in fewer voids. Recently, the Navier-Stokes equations have been stabilized with the Dohrman-Bochev PSPP stabilization method, allowing us to calculate transient 3D simulations with computational times on the order of days instead of months. Validation simulations are performed and compared to the experiments. Many of the trends of the experiments are captured by the level set modeling, though quantitative agreement is lacking mainly due to the high value of the gas phase viscosity necessary for numerical stability, though physically unrealistic. More correct trends are predicted for the vertical model than the horizontal model, which is serendipitous as the actual mold is held in a vertical geometry. The full, transient mold filling calculations indicate that the flow front is flatter and voids may be reduced for the second geometry compared to the original geometry. The validated model is used to predict mold filling for the actual process with the material properties for the PZT paste, the original distributor geometry, and the mold in a vertical orientation. This calculation shows that voids may be trapped at the four corners of the mold opposite the distributor.« less

Geometry of Thin Nematic Elastomer Sheets

NASA Astrophysics Data System (ADS)

Aharoni, Hillel; Sharon, Eran; Kupferman, Raz

A thin sheet of nematic elastomer attains 3D configurations depending on the nematic director field upon heating. In this talk we describe the intrinsic geometry of such a sheet, and derive an expression for the metric induced by general smooth nematic director fields. Furthermore, we investigate the reverse problem of constructing a director field that induces a specified 2D geometry. We provide an explicit analytical recipe for constructing any surface of revolution using this method. We demonstrate how the design of an arbitrary 2D geometry is accessible using approximate numerical methods.

3-D inversion of complex magnetotelluric data from an Archean-Proterozoic terrain in northeastern São Francisco Craton, Brazil

NASA Astrophysics Data System (ADS)

Bologna, Mauricio S.; Egbert, Gary D.; Padilha, Antonio L.; Pádua, Marcelo B.; Vitorello, Ícaro

2017-09-01

We present a magnetotelluric (MT) study in the northeastern part of the São Francisco Craton that encompasses an Archean-Proterozoic terrain, the Serrinha Block, breached by a rift basin developed mostly in Early Cretaceous times during the opening of the South Atlantic Ocean. Even though the MT sites are regularly spaced, the profiles have different orientations from one another, making the data distribution over the area highly uneven and therefore non-ideal for 3-D modeling. However, the data set is very complex, with dimensionality analysis indicating prevalence of 3-D geoelectric structure. Results from 3-D inversion are evaluated for robustness and potentiality for yielding tectonic information. At upper crustal depths, the resulting 3-D model is coherent with surface geology, whereas at mid and lower crustal depths more cryptic structures are revealed, likely of Palaeoproterozoic age. The most striking features in the model are several strong (∼1 Ωṡm) crustal conductors beneath the central part of the Serrinha Block, which we attribute to a Palaeoproterozoic oceanic plate subduction and arc-continent collision event involving the Rio Itapicuru Greenstone Belt and the basement of the Serrinha Block. The west-dipping geometry of these conductors provides a constraint on subduction polarity and gives support to tectonic evolutionary models proposing that the Rio Itapicuru Belt was formed in an island arc environment.

Design of fabric preforms for double diaphragm forming

NASA Technical Reports Server (NTRS)

Luby, Steven; Bernardon, Edward

1992-01-01

Resin Transfer Molding (RTM) has the potential of becoming one of the most cost effective ways of producing composite structures since the raw materials used, resin and dry fabric, are less costly than prepregs. Unfortunately these low material costs are offset by the high labor costs incurred to layup the dry fabric into 3D shapes. To reduce the layup costs, double diaphragm forming is being investigated as a potential technique for creating a complex 3D preform from a simple flat layup. As part of our effort to develop double diaphragm forming into a production capable process, we have undertaken a series of experiments to investigate the interactions between process parameters, mold geometry, fabric weave, tow size, and the quality of the formed part. The results of these tests will be used to determine the forming geometry limitations of double diaphragm forming and to characterize the formability of fabric configurations. An important part of this work was the development of methods to measure and analyze fiber orientations, deformation angles, tow spreading, and shape conformation of the formed parts. This paper will describe the methods used to mark plies, the double diaphragm forming process, the techniques used to measure the formed parts, and the calculation of the parameters of interest. The results can be displayed as 3D contour plots. These experimental results have also been used to verify and improve a computer model which simulates the draping of fabrics over 3D mold shapes.

A Flow Solver for Three-Dimensional DRAGON Grids

NASA Technical Reports Server (NTRS)

Liou, Meng-Sing; Zheng, Yao

2002-01-01

DRAGONFLOW code has been developed to solve three-dimensional Navier-Stokes equations over a complex geometry whose flow domain is discretized with the DRAGON grid-a combination of Chimera grid and a collection of unstructured grids. In the DRAGONFLOW suite, both OVERFLOW and USM3D are presented in form of module libraries, and a master module controls the invoking of these individual modules. This report includes essential aspects, programming structures, benchmark tests and numerical simulations.

3D Volumetric Strain Modelling of Eruptions at Soufrière Hills Volcano Montserrat

NASA Astrophysics Data System (ADS)

Young, N. K.; Gottsmann, J.

2015-12-01

Volumetric strain data has captured a number of Vulcanian explosions at Soufrière Hills Volcano, Montserrat, which involve the uppermost part of the magmatic system. We previously used volumetric strain data from during one of these explosions to elucidate the geometry of the shallow plumbing system and crustal mechanics at Montserrat for mechanically plausible depressurisation amplitudes. Our results from both forward and inverse 2D models found that it was necessary to incorporate a mechanically weak shallow crust and mechanically compliant halo of material around the highest part of the SHV magmatic system i.e. the conduit, in order to implement geologically realistic conditions of depressurisation and rock strength. However, this model lacks complexity that cannot be implemented in a 2D environment. Here, in the first study of its kind, we use Finite Element Analysis of volumetric strain data in a 3D domain incorporating topography and mechanical complexities as imaged by seismic and gravimetric data. Our model implements topography from a DEM covering the island and surrounding bathymetry and include the mechanically stiff extinct volcanic cores of the Silver Hills and the Centre Hills. Here we present our preliminary findings from the 3D strain modelling and the effect of the extinct volcanic cores on strain partitioning on Montserrat.

Electric Current Filamentation Induced by 3D Plasma Flows in the Solar Corona

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

Nickeler, Dieter H.; Karlický, Marian; Kraus, Michaela

Many magnetic structures in the solar atmosphere evolve rather slowly, so they can be assumed as (quasi-)static or (quasi-)stationary and represented via magnetohydrostatic (MHS) or stationary magnetohydrodynamic (MHD) equilibria, respectively. While exact 3D solutions would be desired, they are extremely difficult to find in stationary MHD. We construct solutions with magnetic and flow vector fields that have three components depending on all three coordinates. We show that the noncanonical transformation method produces quasi-3D solutions of stationary MHD by mapping 2D or 2.5D MHS equilibria to corresponding stationary MHD states, that is, states that display the same field-line structure as themore » original MHS equilibria. These stationary MHD states exist on magnetic flux surfaces of the original 2D MHS states. Although the flux surfaces and therefore also the equilibria have a 2D character, these stationary MHD states depend on all three coordinates and display highly complex currents. The existence of geometrically complex 3D currents within symmetric field-line structures provides the basis for efficient dissipation of the magnetic energy in the solar corona by ohmic heating. We also discuss the possibility of maintaining an important subset of nonlinear MHS states, namely force-free fields, by stationary flows. We find that force-free fields with nonlinear flows only arise under severe restrictions of the field-line geometry and of the magnetic flux density distribution.« less

3D printed magnetic polymer composite transformers

NASA Astrophysics Data System (ADS)

Bollig, Lindsey M.; Hilpisch, Peter J.; Mowry, Greg S.; Nelson-Cheeseman, Brittany B.

2017-11-01

The possibility of 3D printing a transformer core using fused deposition modeling methods is explored. With the use of additive manufacturing, ideal transformer core geometries can be achieved in order to produce a more efficient transformer. In this work, different 3D printed settings and toroidal geometries are tested using a custom integrated magnetic circuit capable of measuring the hysteresis loop of a transformer. These different properties are then characterized, and it was determined the most effective 3D printed transformer core requires a high fill factor along with a high concentration of magnetic particulate.

Self-assembled three dimensional network designs for soft electronics

PubMed Central

Jang, Kyung-In; Li, Kan; Chung, Ha Uk; Xu, Sheng; Jung, Han Na; Yang, Yiyuan; Kwak, Jean Won; Jung, Han Hee; Song, Juwon; Yang, Ce; Wang, Ao; Liu, Zhuangjian; Lee, Jong Yoon; Kim, Bong Hoon; Kim, Jae-Hwan; Lee, Jungyup; Yu, Yongjoon; Kim, Bum Jun; Jang, Hokyung; Yu, Ki Jun; Kim, Jeonghyun; Lee, Jung Woo; Jeong, Jae-Woong; Song, Young Min; Huang, Yonggang; Zhang, Yihui; Rogers, John A.

2017-01-01

Low modulus, compliant systems of sensors, circuits and radios designed to intimately interface with the soft tissues of the human body are of growing interest, due to their emerging applications in continuous, clinical-quality health monitors and advanced, bioelectronic therapeutics. Although recent research establishes various materials and mechanics concepts for such technologies, all existing approaches involve simple, two-dimensional (2D) layouts in the constituent micro-components and interconnects. Here we introduce concepts in three-dimensional (3D) architectures that bypass important engineering constraints and performance limitations set by traditional, 2D designs. Specifically, open-mesh, 3D interconnect networks of helical microcoils formed by deterministic compressive buckling establish the basis for systems that can offer exceptional low modulus, elastic mechanics, in compact geometries, with active components and sophisticated levels of functionality. Coupled mechanical and electrical design approaches enable layout optimization, assembly processes and encapsulation schemes to yield 3D configurations that satisfy requirements in demanding, complex systems, such as wireless, skin-compatible electronic sensors. PMID:28635956

Modeling of methanol decomposition on Pt/CeO2/ZrO2 catalyst in a packed bed microreactor

NASA Astrophysics Data System (ADS)

Pohar, Andrej; Belavič, Darko; Dolanc, Gregor; Hočevar, Stanko

2014-06-01

Methanol decomposition on Pt/CeO2/ZrO2 catalyst is studied inside a packed bed microreactor in the temperature range of 300-380 °C. The microreactor is fabricated using low-temperature co-fired ceramic (LTCC) technology, which is well suited for the production of relatively complex three-dimensional structures. It is packed with 2 wt% Pt-CeO2 catalyst, which is deposited onto ZrO2 spherical particles. A 1D mathematical model, which incorporates diffusion, convection and mass transfer through the boundary layer to the catalyst particles, as well as a 3D computational fluid dynamics model, are developed to describe the methanol decomposition process inside the packed bed. The microreactor exhibits reliable operation and no catalyst deactivation was observed during three months of experimentation. A comparison between the 1D mathematical model and the 3D model, considering the full 3D geometry of the microreactor is made and the differences between the models are identified and evaluated.

MorphoGraphX: A platform for quantifying morphogenesis in 4D.

PubMed

Barbier de Reuille, Pierre; Routier-Kierzkowska, Anne-Lise; Kierzkowski, Daniel; Bassel, George W; Schüpbach, Thierry; Tauriello, Gerardo; Bajpai, Namrata; Strauss, Sören; Weber, Alain; Kiss, Annamaria; Burian, Agata; Hofhuis, Hugo; Sapala, Aleksandra; Lipowczan, Marcin; Heimlicher, Maria B; Robinson, Sarah; Bayer, Emmanuelle M; Basler, Konrad; Koumoutsakos, Petros; Roeder, Adrienne H K; Aegerter-Wilmsen, Tinri; Nakayama, Naomi; Tsiantis, Miltos; Hay, Angela; Kwiatkowska, Dorota; Xenarios, Ioannis; Kuhlemeier, Cris; Smith, Richard S

2015-05-06

Morphogenesis emerges from complex multiscale interactions between genetic and mechanical processes. To understand these processes, the evolution of cell shape, proliferation and gene expression must be quantified. This quantification is usually performed either in full 3D, which is computationally expensive and technically challenging, or on 2D planar projections, which introduces geometrical artifacts on highly curved organs. Here we present MorphoGraphX ( www.MorphoGraphX.org), a software that bridges this gap by working directly with curved surface images extracted from 3D data. In addition to traditional 3D image analysis, we have developed algorithms to operate on curved surfaces, such as cell segmentation, lineage tracking and fluorescence signal quantification. The software's modular design makes it easy to include existing libraries, or to implement new algorithms. Cell geometries extracted with MorphoGraphX can be exported and used as templates for simulation models, providing a powerful platform to investigate the interactions between shape, genes and growth.

Self-assembled three dimensional network designs for soft electronics

NASA Astrophysics Data System (ADS)

Jang, Kyung-In; Li, Kan; Chung, Ha Uk; Xu, Sheng; Jung, Han Na; Yang, Yiyuan; Kwak, Jean Won; Jung, Han Hee; Song, Juwon; Yang, Ce; Wang, Ao; Liu, Zhuangjian; Lee, Jong Yoon; Kim, Bong Hoon; Kim, Jae-Hwan; Lee, Jungyup; Yu, Yongjoon; Kim, Bum Jun; Jang, Hokyung; Yu, Ki Jun; Kim, Jeonghyun; Lee, Jung Woo; Jeong, Jae-Woong; Song, Young Min; Huang, Yonggang; Zhang, Yihui; Rogers, John A.

2017-06-01

Low modulus, compliant systems of sensors, circuits and radios designed to intimately interface with the soft tissues of the human body are of growing interest, due to their emerging applications in continuous, clinical-quality health monitors and advanced, bioelectronic therapeutics. Although recent research establishes various materials and mechanics concepts for such technologies, all existing approaches involve simple, two-dimensional (2D) layouts in the constituent micro-components and interconnects. Here we introduce concepts in three-dimensional (3D) architectures that bypass important engineering constraints and performance limitations set by traditional, 2D designs. Specifically, open-mesh, 3D interconnect networks of helical microcoils formed by deterministic compressive buckling establish the basis for systems that can offer exceptional low modulus, elastic mechanics, in compact geometries, with active components and sophisticated levels of functionality. Coupled mechanical and electrical design approaches enable layout optimization, assembly processes and encapsulation schemes to yield 3D configurations that satisfy requirements in demanding, complex systems, such as wireless, skin-compatible electronic sensors.

Central Arctic Crustal Modeling Constrained by Potential Field data and recent ECS Seismic Data

NASA Astrophysics Data System (ADS)

Evangelatos, John; Oakey, Gordon; Saltus, Rick

2017-04-01

2-D gravity and magnetic models have been generated for several transects across the Alpha-Mendeleev ridge complex to study the regional variability of the crustal structure and identify large scale lateral changes. The geometry and density parameters for the models have been constrained using recently acquired seismic reflection and refraction data collected jointly by Canada and the United States as part of their collaborative Arctic ECS programs. A total of fifteen models have been generated perpendicular to the ridge complex, typically 50 to 150 km apart. A minimalist approach to modeling involved maintaining a simple, laterally continuous density structure for the crust while varying the model geometry to fit the observed gravity field. This approach is justified because low amplitude residual Bouguer anomalies suggest a relatively homogenous density structure within the ridge complex. These models have provided a new measure of the regional variability in crustal thickness. Typically, models with thinner crust correspond with deeper bathymetric depths of the ridge which is consistent with regional isostatic equilibrium. Complex "chaotic" magnetic anomalies are associated with the Alpha-Mendeleev ridge complex, which extends beneath the surrounding sedimentary basins. Pseudogravity inversion (magnetic potential) of the magnetic field provides a quantifiable areal extent of ˜1.3 x106 km2. Forward modeling confirms that the magnetic anomalies are not solely the result of magnetized bathymetric highs, but are caused to a great extent by mid- and lower crustal sources. The magnetization of the crust inferred from modeling is significantly higher than available lab measurements of onshore volcanic rocks. Although the 2-D models cannot uniquely identify whether the crustal protolith was continental or oceanic, there is a necessity for a significant content of high density and highly magnetic (ultramafic) material. Based on the crustal thickness estimates from our regional 2-D gravity models and the two possible protoliths, we determine volumetric estimates of the volcanic composition to ˜ 6 × 106 km3 for the mid- and upper-crust and between 10 × 106 and 14 × 106 km3 within the lower crust — for a total of at least ˜16 × 106 km3. This exceeds any estimates for the onshore circum-Arctic HALIP by more than an order of magnitude.

Spectroscopic characteristic (FT-IR, 1H, 13C NMR and UV-Vis) and theoretical calculations (MEP, DOS, HOMO-LUMO, PES, NBO analysis and keto-enol tautomerism) of new tetradentate N,N‧-bis(4-hydroxysalicylidene)-1,4-phenylenediamine ligand as chelating agent for the synthesis of dinuclear Co(II), Ni(II), Cu(II) and Zn(II) complexes

NASA Astrophysics Data System (ADS)

Rajaei, Iman; Mirsattari, Seyed Nezamoddin

2018-07-01

The synthesis and characterization of a novel symmetrical Schiff base ligand N,Nʹ-bis(4-hydroxysalicylidene)-1,4-phenylenediamine (BHSP) was presented in this study and characterized by FT-IR, NMR (1H and 13C) and UV-Vis spectroscopy experimentally and theoretically. Also a series of binuclear Co(II), Ni(II), Cu(II) and Zn(II) complexes of BHSP ligand have been synthesized by conventional sequential route in 1:1 equivalent of L:M ratio and characterized by routine physicochemical characterizations. The molecular geometry and vibrational frequencies of the BHSP in the ground state were calculated by using density functional theory (DFT) B3LYP method invoking 6-31G(d,p) and 6-31++G(d,p) basis sets. To study different conformations of the molecule, potential energy surface (PES) scan investigations were performed. The energetic behavior of the ligand compound (BHSP) in solvent media has been examined using B3LYP method with the 6-31G(d,p) and 6-31++G(d,p) basis sets by applying the polarized continuum model (PCM). In addition, DFT calculations of the BHSP ligand, molecular electrostatic potential (MEP), contour map, natural bond orbital (NBO) analysis, frontier molecular orbitals (FMO) analysis, NMR analysis and TD-DFT calculations were conducted. The calculated properties are in agreement with the available experimental data and closely related molecule BSP. The calculated results show that the optimized geometry can well reproduce the crystal structural parameters.

Spinorial Geometry and Supergravity

NASA Astrophysics Data System (ADS)

Gillard, Joe

2006-08-01

In the main part of this thesis, we present the foundations and initial results of the Spinorial Geometry formalism for solving Killing spinor equations. This method can be used for any supergravity theory, although we largely focus on D=11 supergravity. The D=5 case is investigated in an appendix. The exposition provides a comprehensive introduction to the formalism, and contains background material on the complex spin representations which, it is hoped, will provide a useful bridge between the mathematical literature and our methods. Many solutions to the D=11 Killing spinor equations are presented, and the consequences for the spacetime geometry are explored in each case. Also in this thesis, we consider another class of supergravity solutions, namely heterotic string backgrounds with (2,0) world-sheet supersymmetry. We investigate the consequences of taking alpha-prime corrections into account in the field equations, in order to remain consistent with anomaly cancellation, while requiring that spacetime supersymmetry is preserved.

Synthesis, spectroscopic, anticancer, antibacterial and antifungal studies of Ni(II) and Cu(II) complexes with hydrazine carboxamide, 2-[3-methyl-2-thienyl methylene

NASA Astrophysics Data System (ADS)

Chandra, Sulekh; Vandana; Kumar, Suresh

2015-01-01

Schiff's base ligand(L) hydrazine carboxamide, 2-[3-methyl-2-thienyl methylene] and its metal complexes have been synthesized and characterized by elemental analysis, molar conductance, various spectroscopic techniques such as electronic, IR, 1H NMR, mass, EPR. Molar conductance of complexes in DMF solution corresponds to non-electrolyte. Complexes have general composition [M(L)2X2], where M = Ni(II) and Cu(II), X = Cl-, NO3-, CH3COO- and ½SO42-. On the basis of above spectral studies, an octahedral geometry has been assigned for Ni(II) complexes and tetragonal geometry for Cu(II) complexes except [Cu(L)2SO4] which possesses five coordinated trigonal bipyramidal geometry. These metal complexes were also tested for their anticancer, antibacterial and antifungal activities to assess their inhibition potential. Anticancer activity of ligand and its metal complexes were evaluated using SRB fluorometric assay and Adriamycin (ADR) was applied as positive control. Schiff's base ligand and its metal complexes were screened for their antibacterial and antifungal activity against Escherichia coli, Bacillus cereus and Aspergillus niger, Aspergillus flavus, respectively. Kirby-Bauer single disk susceptibility test was used for antibacterial activity and well diffusion method for antifungal activity of the compounds on the used fungi.

Nonlinear d10-ML2 Transition-Metal Complexes

PubMed Central

Wolters, Lando P; Bickelhaupt, F Matthias

2013-01-01

We have investigated the molecular geometries of a series of dicoordinated d10-transition-metal complexes ML2 (M=Co−, Rh−, Ir−, Ni, Pd, Pt, Cu+, Ag+, Au+; L=NH3, PH3, CO) using relativistic density functional theory (DFT) at ZORA-BLYP/TZ2P. Not all complexes have the expected linear ligand–metal–ligand (L–M–L) angle: this angle varies from 180° to 128.6° as a function of the metal as well as the ligands. Our main objective is to present a detailed explanation why ML2 complexes can become bent. To this end, we have analyzed the bonding mechanism in ML2 as a function of the L–M–L angle using quantitative Kohn–Sham molecular orbital (MO) theory in combination with an energy decomposition analysis (EDA) scheme. The origin of bent L–M–L structures is π backdonation. In situations of strong π backdonation, smaller angles increase the overlap of the ligand’s acceptor orbital with a higher-energy donor orbital on the metal-ligand fragment, and therefore favor π backdonation, resulting in additional stabilization. The angle of the complexes thus depends on the balance between this additional stabilization and increased steric repulsion that occurs as the complexes are bent. PMID:24551547

Synthesis, crystal structures and Hirshfeld surface analyses of two new Salen type nickel/sodium heteronuclear complexes

NASA Astrophysics Data System (ADS)

Mahlooji, Niloofar; Behzad, Mahdi; Tarahhomi, Atekeh; Maroney, Michael; Rudbari, Hadi Amiri; Bruno, Giuseppe; Ghanbari, Bahram

2016-04-01

Two new heteronuclear Nickel(II)/Sodium(I) complexes of a side-off compartmental Schiff base ligand were synthesized and characterized by spectroscopic methods. Crystal structures of both of the complexes were also obtained. The Schiff base ligand was synthesized from the condensation of meso-1,2-diphenyl-1,2-ethylenediamine with 2-hydroxy-3-methoxybenzaldehyde. In both of the complexes the Ni(II) ion is coordinated to the inner N2O2 coordination sphere with square-planar geometry and the Na(I) ion is coordinated to the outer O2 O2‧ coordination sphere. In Complex (1) with general formula [Ni(L)Na(CH3OH)(ClO4)] the sodium ion is seven coordinated while in (2) with general formula [{Ni(L)Na(OH2)}2(μ-Ni(CN)4)] the sodium ion is six coordinated. Intermolecular interactions in two studied complexes were analyzed using 3D Hirshfeld surfaces and corresponding 2D fingerprint plots. This analysis showed that the H … H and C … H/H … C contacts for both structures (altogether 67.5% of total Hirshfeld surface area for (1) and 77.6% for (2)) and the O … H/H … O (24.2%) for (1) and the N … H/H … N (8.1%) contacts for (2) were the characteristic intermolecular contacts in the related crystal structures.

Interplay of Zero-Field Splitting and Excited State Geometry Relaxation in fac-Ir(ppy)3.

PubMed

Gonzalez-Vazquez, José P; Burn, Paul L; Powell, Benjamin J

2015-11-02

The lowest energy triplet state, T1, of organometallic complexes based on iridium(III) is of fundamental interest, as the behavior of molecules in this state determines the suitability of the complex for use in many applications, e.g., organic light-emitting diodes. Previous characterization of T1 in fac-Ir(ppy)3 suggests that the trigonal symmetry of the complex is weakly broken in the excited state. Here we report relativistic time dependent density functional calculations of the zero-field splitting (ZFS) of fac-Ir(ppy)3 in the ground state (S0) and lowest energy triplet (T1) geometries and at intermediate geometries. We show that the energy scale of the geometry relaxation in the T1 state is large compared to the ZFS. Thus, the natural analysis of the ZFS and the radiative decay rates, based on the assumption that the structural distortion is a small perturbation, fails dramatically. In contrast, our calculations of these quantities are in good agreement with experiment.

Vibration of mechanically-assembled 3D microstructures formed by compressive buckling

NASA Astrophysics Data System (ADS)

Wang, Heling; Ning, Xin; Li, Haibo; Luan, Haiwen; Xue, Yeguang; Yu, Xinge; Fan, Zhichao; Li, Luming; Rogers, John A.; Zhang, Yihui; Huang, Yonggang

2018-03-01

Micro-electromechanical systems (MEMS) that rely on structural vibrations have many important applications, ranging from oscillators and actuators, to energy harvesters and vehicles for measurement of mechanical properties. Conventional MEMS, however, mostly utilize two-dimensional (2D) vibrational modes, thereby imposing certain limitations that are not present in 3D designs (e.g., multi-directional energy harvesting). 3D vibrational micro-platforms assembled through the techniques of controlled compressive buckling are promising because of their complex 3D architectures and the ability to tune their vibrational behavior (e.g., natural frequencies and modes) by reversibly changing their dimensions by deforming their soft, elastomeric substrates. A clear understanding of such strain-dependent vibration behavior is essential for their practical applications. Here, we present a study on the linear and nonlinear vibration of such 3D mesostructures through analytical modeling, finite element analysis (FEA) and experiment. An analytical solution is obtained for the vibration mode and linear natural frequency of a buckled ribbon, indicating a mode change as the static deflection amplitude increases. The model also yields a scaling law for linear natural frequency that can be extended to general, complex 3D geometries, as validated by FEA and experiment. In the regime of nonlinear vibration, FEA suggests that an increase of amplitude of external loading represents an effective means to enhance the bandwidth. The results also uncover a reduced nonlinearity of vibration as the static deflection amplitude of the 3D structures increases. The developed analytical model can be used in the development of new 3D vibrational micro-platforms, for example, to enable simultaneous measurement of diverse mechanical properties (density, modulus, viscosity etc.) of thin films and biomaterials.

3D Geometrical Inspection of Complex Geometry Parts Using a Novel Laser Triangulation Sensor and a Robot

PubMed Central

Brosed, Francisco Javier; Aguilar, Juan José; Guillomía, David; Santolaria, Jorge

2011-01-01

This article discusses different non contact 3D measuring strategies and presents a model for measuring complex geometry parts, manipulated through a robot arm, using a novel vision system consisting of a laser triangulation sensor and a motorized linear stage. First, the geometric model incorporating an automatic simple module for long term stability improvement will be outlined in the article. The new method used in the automatic module allows the sensor set up, including the motorized linear stage, for the scanning avoiding external measurement devices. In the measurement model the robot is just a positioning of parts with high repeatability. Its position and orientation data are not used for the measurement and therefore it is not directly “coupled” as an active component in the model. The function of the robot is to present the various surfaces of the workpiece along the measurement range of the vision system, which is responsible for the measurement. Thus, the whole system is not affected by the robot own errors following a trajectory, except those due to the lack of static repeatability. For the indirect link between the vision system and the robot, the original model developed needs only one first piece measuring as a “zero” or master piece, known by its accurate measurement using, for example, a Coordinate Measurement Machine. The strategy proposed presents a different approach to traditional laser triangulation systems on board the robot in order to improve the measurement accuracy, and several important cues for self-recalibration are explored using only a master piece. Experimental results are also presented to demonstrate the technique and the final 3D measurement accuracy. PMID:22346569

Recent advances in endocrine, metabolic and immune disorders: mesenchymal stem cells (MSCs) and engineered scaffolds.

PubMed

Cantore, Stefania; Crincoli, Vito; Boccaccio, Antonio; Uva, Antonio Emmanuele; Fiorentino, Michele; Monno, Giuseppe; Bollero, Patrizio; Derla, Chiara; Fabiano, Francesca; Ballini, Andrea; Santacroce, Luigi

2018-04-22

New sources of stem cells in adult organisms are constantly emerging. Postnatal Mesenchymal Stem Cells (MSCs), are the most promising support to perform an effective regenerative medicine: such cells have the ability to differentiate into several lineages, such as osteoblasts and chondroblasts, providing novel strategies to improve different complex treatments, during bone regeneration. 3D-printed biomaterials can be designed with geometry aimed to induce stem cells to differentiate towards specific lineage. The interaction between stem cells easy to isolate and engineered 3D-printed scaffolds can translate the tissue bio-engineering into bone regenerative surgery. For those reasons, to better identify the complexity represented by the activities and responses of MSCs requires the advance of new target therapies which are not current in endocrine, metabolic and immune disorders and yet to be developed. This topical review briefly focuses on the new approaches of translational medicine with the use of MSCs and scaffolds engineered with the aid of 3D-printing technology, highlights the osteogenic functions then addressing their applications across the breadth of regenerative medicine. The application of bone constructs consisting of engineered scaffold and MSCs as well as the aspects related to the optimal scaffold geometry that favours the best MSCs differentiation and the improvement of concepts as "sensing surface" were also discussed. Regenerative surgery is largely growing in the field of translational medicine. The use of new sources of MSCs and the improvement of new concepts of bio-engineered scaffolds will certainly be the next step of customized medicine. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

Generation of large scale urban environments to support advanced sensor and seeker simulation

NASA Astrophysics Data System (ADS)

Giuliani, Joseph; Hershey, Daniel; McKeown, David, Jr.; Willis, Carla; Van, Tan

2009-05-01

One of the key aspects for the design of a next generation weapon system is the need to operate in cluttered and complex urban environments. Simulation systems rely on accurate representation of these environments and require automated software tools to construct the underlying 3D geometry and associated spectral and material properties that are then formatted for various objective seeker simulation systems. Under an Air Force Small Business Innovative Research (SBIR) contract, we have developed an automated process to generate 3D urban environments with user defined properties. These environments can be composed from a wide variety of source materials, including vector source data, pre-existing 3D models, and digital elevation models, and rapidly organized into a geo-specific visual simulation database. This intermediate representation can be easily inspected in the visible spectrum for content and organization and interactively queried for accuracy. Once the database contains the required contents, it can then be exported into specific synthetic scene generation runtime formats, preserving the relationship between geometry and material properties. To date an exporter for the Irma simulation system developed and maintained by AFRL/Eglin has been created and a second exporter to Real Time Composite Hardbody and Missile Plume (CHAMP) simulation system for real-time use is currently being developed. This process supports significantly more complex target environments than previous approaches to database generation. In this paper we describe the capabilities for content creation for advanced seeker processing algorithms simulation and sensor stimulation, including the overall database compilation process and sample databases produced and exported for the Irma runtime system. We also discuss the addition of object dynamics and viewer dynamics within the visual simulation into the Irma runtime environment.

Comparison of different models for non-invasive FFR estimation

NASA Astrophysics Data System (ADS)

Mirramezani, Mehran; Shadden, Shawn

2017-11-01

Coronary artery disease is a leading cause of death worldwide. Fractional flow reserve (FFR), derived from invasively measuring the pressure drop across a stenosis, is considered the gold standard to diagnose disease severity and need for treatment. Non-invasive estimation of FFR has gained recent attention for its potential to reduce patient risk and procedural cost versus invasive FFR measurement. Non-invasive FFR can be obtained by using image-based computational fluid dynamics to simulate blood flow and pressure in a patient-specific coronary model. However, 3D simulations require extensive effort for model construction and numerical computation, which limits their routine use. In this study we compare (ordered by increasing computational cost/complexity): reduced-order algebraic models of pressure drop across a stenosis; 1D, 2D (multiring) and 3D CFD models; as well as 3D FSI for the computation of FFR in idealized and patient-specific stenosis geometries. We demonstrate the ability of an appropriate reduced order algebraic model to closely predict FFR when compared to FFR from a full 3D simulation. This work was supported by the NIH, Grant No. R01-HL103419.

3D magnetic nanostructures grown by focused electron and ion beam induced deposition

NASA Astrophysics Data System (ADS)

Fernandez-Pacheco, Amalio

Three-dimensional nanomagnetism is an emerging research area, where magnetic nanostructures extend along the whole space, presenting novel functionalities not limited to the substrate plane. The development of this field could have a revolutionary impact in fields such as electronics, the Internet of Things or bio-applications. In this contribution, I will show our recent work on 3D magnetic nanostructures grown by focused electron and ion beam induced deposition. This 3D nano-printing techniques, based on the local chemical vapor deposition of a gas via the interaction with electrons and ions, makes the fabrication of complex 3D magnetic nanostructures possible. First, I will show how by exploiting different growth regimes, suspended Cobalt nanowires with modulated diameter can be patterned, with potential as domain wall devices. Afterwards, I will show recent results where the synthesis of Iron-Gallium alloys can be exploited in the field of artificial multiferroics. Moreover, we are developing novel methodologies combining physical vapor deposition and 3D nano-printing, creating Permalloy 3D nanostrips with controllable widths and lengths up to a few microns. This approach has been extended to more complex geometries by exploiting advanced simulation growth techniques combining Monte Carlo and continuum model methods. Throughout the talk, I will show the methodology we are following to characterize 3D magnetic nanostructures, by combining magneto-optical Kerr effect, scanning probe microscopy and electron and X-R magnetic imaging, and I will highlight some of the challenges and opportunities when studying these structures. I acknowledge funding from EPSRC and the Winton Foundation.

Massively parallelized Monte Carlo software to calculate the light propagation in arbitrarily shaped 3D turbid media

NASA Astrophysics Data System (ADS)

Zoller, Christian; Hohmann, Ansgar; Ertl, Thomas; Kienle, Alwin

2017-07-01

The Monte Carlo method is often referred as the gold standard to calculate the light propagation in turbid media [1]. Especially for complex shaped geometries where no analytical solutions are available the Monte Carlo method becomes very important [1, 2]. In this work a Monte Carlo software is presented, to simulate the light propagation in complex shaped geometries. To improve the simulation time the code is based on OpenCL such that graphics cards can be used as well as other computing devices. Within the software an illumination concept is presented to realize easily all kinds of light sources, like spatial frequency domain (SFD), optical fibers or Gaussian beam profiles. Moreover different objects, which are not connected to each other, can be considered simultaneously, without any additional preprocessing. This Monte Carlo software can be used for many applications. In this work the transmission spectrum of a tooth and the color reconstruction of a virtual object are shown, using results from the Monte Carlo software.

Digital modeling of end-mill cutting tools for FEM applications from the active cutting contour

NASA Astrophysics Data System (ADS)

Salguero, Jorge; Marcos, M.; Batista, M.; Gómez, A.; Mayuet, P.; Bienvenido, R.

2012-04-01

A very current technique in the research field of machining by material removal is the use of simulations using the Finite Element Method (FEM). Nevertheless, and although is widely used in processes that allows approximations to orthogonal cutting, such as shaping, is scarcely used in more complexes processes, such as milling. This fact is due principally to the complex geometry of the cutting tools in these processes, and the need to realize the studi es in an oblique cutting configuration. This paper shows a methodology for the geometrical characterization of commercial endmill cutting tools, by the extraction of the cutting tool contour, making use of optical metrology, and using this geometry to model the active cutting zone with a 3D CAD software. This model is easily exportable to different CAD formats, such as IGES or STEP, and importable from FEM software, where is possible to study the behavior in service of the same ones.

Hartree-Fock and density functional theory study of alpha-cyclodextrin conformers.

PubMed

Jiménez, Verónica; Alderete, Joel B

2008-01-31

Herein, we report the geometry optimization of four conformers of alpha-cyclodextrin (alpha-CD) by means of PM3, HF/STO-3G, HF/3-21G, HF/6-31G(d), B3LYP/6-31G(d), and X3LYP/6-31G(d) calculations. The analysis of several geometrical parameters indicates that all conformers possess bond lengths, angles, and dihedrals that agree fairly well with the crystalline structure of alpha-CD. However, only three of them (1-3) resemble the polar character of CDs and show intramolecular hydrogen-bonding patterns that agree with experimental NMR data. Among them, conformer 3 appears to be the most stable species both in the gas phase and in solution; therefore, it is expected to be the most suitable representative structure for alpha-CD conformation. The purpose of selecting such a species is to identify an appropriate structure to be employed as a starting point for reliable computational studies on complexation phenomena. Our results indicate that the choice of a particular alpha-CD conformer should affect the results of ab initio computational studies on the inclusion complexation with this cyclodextrin since both the direction and the magnitude of the dipole moment depend strongly on the conformation of alpha-CD.

Bridging the gap: from 2D cell culture to 3D microengineered extracellular matrices

PubMed Central

Li, Yanfen

2016-01-01

Historically the culture of mammalian cells in the laboratory has been performed on planar substrates with media cocktails that are optimized to maintain phenotype. However, it is becoming increasingly clear that much of biology discerned from 2D studies does not translate well to the 3D microenvironment. Over the last several decades, 2D and 3D microengineering approaches have been developed that better recapitulate the complex architecture and properties of in vivo tissue. Inspired by the infrastructure of the microelectronics industry, lithographic patterning approaches have taken center stage because of the ease in which cell-sized features can be engineered on surfaces and within a broad range of biocompatible materials. Patterning and templating techniques enable precise control over extracellular matrix properties including: composition, mechanics, geometry, cell-cell contact, and diffusion. In this review article we will explore how the field of engineered extracellular matrices has evolved with the development of new hydrogel chemistry and the maturation of micro- and nano- fabrication. Guided by the spatiotemporal regulation of cell state in developing tissues, we will review the maturation of micropatterning in 2D, pseudo-3D systems, and patterning within 3D hydrogels in the context of translating the information gained from 2D systems to synthetic engineered 3D tissues. PMID:26592366

Application of Chimera Grid Scheme to Combustor Flowfields at all Speeds

NASA Technical Reports Server (NTRS)

Yungster, Shaye; Chen, Kuo-Huey

1997-01-01

A CFD method for solving combustor flowfields at all speeds on complex configurations is presented. The approach is based on the ALLSPD-3D code which uses the compressible formulation of the flow equations including real gas effects, nonequilibrium chemistry and spray combustion. To facilitate the analysis of complex geometries, the chimera grid method is utilized. To the best of our knowledge, this is the first application of the chimera scheme to reacting flows. In order to evaluate the effectiveness of this numerical approach, several benchmark calculations of subsonic flows are presented. These include steady and unsteady flows, and bluff-body stabilized spray and premixed combustion flames.

Computational vibrational study on coordinated nicotinamide

NASA Astrophysics Data System (ADS)

Bolukbasi, Olcay; Akyuz, Sevim

2005-06-01

The molecular structure and vibrational spectra of zinc (II) halide complexes of nicotinamide (ZnX 2(NIA) 2; X=Cl or Br; NIA=Nicotinamide) were investigated by computational vibrational study and scaled quantum mechanical (SQM) analysis. The geometry optimisation and vibrational wavenumber calculations of zinc halide complexes of nicotinamide were carried out by using the DFT/RB3LYP level of theory with 6-31G(d,p) basis set. The calculated wavenumbers were scaled by using scaled quantum mechanical (SQM) force field method. The fundamental vibrational modes were characterised by their total energy distribution. The coordination effects on nicotinamide through the ring nitrogen were discussed.

X-ray diffraction analysis of residual stress in zirconia dental composites

NASA Astrophysics Data System (ADS)

Allahkarami, Masoud

Dental restoration ceramic is a complex system to be characterized. Beside its essential biocompatibility, and pleasant appearance, it requires being mechanically strong in a catastrophic loading environment. Any design is restricted with geometry boundary and material property limits. Inspired by natural teeth, a multilayer ceramic is a smart way of achieving an enhanced restoration. Bi-layers of zirconia core covered by porcelain are known as one of the best multilayer restorations. Residual stresses may be introduced into a bi-layer dental ceramic restoration during its entire manufacturing process due to thermal expansion and elastic property mismatch. It is impossible to achieve a free of residual stresses bi-layer zirconia-porcelain restoration. The idea is to take the advantage of residual stress in design in such a way to prevent the crack initiation and progression. The hypothesis is a compressive residual stress at external contact surface would be enabling the restoration to endure a greater tensile stress. Optimizing the layers thickness, manufacturing process, and validating 3D simulations require development of new techniques of thickness, residual stresses and phase transformation measurement. In the present work, a combined mirco-tomography and finite element based method were adapted for thickness measurement. Two new 2D X-ray diffraction based techniques were adapted for phase transformation area mapping and combined phase transformation and residual stress measurement. Concerning the complex geometry of crown, an efficient method for X-ray diffraction data collection mapping on a given curved surface was developed. Finally a novel method for 3D dimensional x-ray diffraction data collection and visualization were introduced.

Load partitioning in Ai{sub 2}0{sub 3-}Al composites with three- dimensional periodic architecture.

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

Young, M. L.; Rao, R.; Almer, J. D.

2009-05-01

Interpenetrating composites are created by infiltration of liquid aluminum into three-dimensional (3-D) periodic Al{sub 2}O{sub 3} preforms with simple tetragonal symmetry produced by direct-write assembly. Volume-averaged lattice strains in the Al{sub 2}O{sub 3} phase of the composite are measured by synchrotron X-ray diffraction for various uniaxial compression stresses up to -350MPa. Load transfer, found by diffraction to occur from the metal phase to the ceramic phase, is in general agreement with simple rule-of-mixture models and in better agreement with more complex, 3-D finite-element models that account for metal plasticity and details of the geometry of both phases. Spatially resolved diffractionmore » measurements show variations in load transfer at two different positions within the composite.« less

A Comparison of the Behavior of Functional/Basis Set Combinations for Hydrogen-Bonding in the Water Dimer with Emphasis on Basis Set Superposition Error

PubMed Central

Plumley, Joshua A.; Dannenberg, J. J.

2011-01-01

We evaluate the performance of nine functionals (B3LYP, M05, M05-2X, M06, M06-2X, B2PLYP, B2PLYPD, X3LYP, B97D and MPWB1K) in combination with 16 basis sets ranging in complexity from 6-31G(d) to aug-cc-pV5Z for the calculation of the H-bonded water dimer with the goal of defining which combinations of functionals and basis sets provide a combination of economy and accuracy for H-bonded systems. We have compared the results to the best non-DFT molecular orbital calculations and to experimental results. Several of the smaller basis sets lead to qualitatively incorrect geometries when optimized on a normal potential energy surface (PES). This problem disappears when the optimization is performed on a counterpoise corrected PES. The calculated ΔE's with the largest basis sets vary from -4.42 (B97D) to -5.19 (B2PLYPD) kcal/mol for the different functionals. Small basis sets generally predict stronger interactions than the large ones. We found that, due to error compensation, the smaller basis sets gave the best results (in comparison to experimental and high level non-DFT MO calculations) when combined with a functional that predicts a weak interaction with the largest basis set. Since many applications are complex systems and require economical calculations, we suggest the following functional/basis set combinations in order of increasing complexity and cost: 1) D95(d,p) with B3LYP, B97D, M06 or MPWB1k; 2) 6-311G(d,p) with B3LYP; 3) D95++(d,p) with B3LYP, B97D or MPWB1K; 4)6-311++G(d,p) with B3LYP or B97D; and 5) aug-cc-pVDZ with M05-2X, M06-2X or X3LYP. PMID:21328398

A comparison of the behavior of functional/basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition error.

PubMed

Plumley, Joshua A; Dannenberg, J J

2011-06-01

We evaluate the performance of ten functionals (B3LYP, M05, M05-2X, M06, M06-2X, B2PLYP, B2PLYPD, X3LYP, B97D, and MPWB1K) in combination with 16 basis sets ranging in complexity from 6-31G(d) to aug-cc-pV5Z for the calculation of the H-bonded water dimer with the goal of defining which combinations of functionals and basis sets provide a combination of economy and accuracy for H-bonded systems. We have compared the results to the best non-density functional theory (non-DFT) molecular orbital (MO) calculations and to experimental results. Several of the smaller basis sets lead to qualitatively incorrect geometries when optimized on a normal potential energy surface (PES). This problem disappears when the optimization is performed on a counterpoise (CP) corrected PES. The calculated interaction energies (ΔEs) with the largest basis sets vary from -4.42 (B97D) to -5.19 (B2PLYPD) kcal/mol for the different functionals. Small basis sets generally predict stronger interactions than the large ones. We found that, because of error compensation, the smaller basis sets gave the best results (in comparison to experimental and high-level non-DFT MO calculations) when combined with a functional that predicts a weak interaction with the largest basis set. As many applications are complex systems and require economical calculations, we suggest the following functional/basis set combinations in order of increasing complexity and cost: (1) D95(d,p) with B3LYP, B97D, M06, or MPWB1k; (2) 6-311G(d,p) with B3LYP; (3) D95++(d,p) with B3LYP, B97D, or MPWB1K; (4) 6-311++G(d,p) with B3LYP or B97D; and (5) aug-cc-pVDZ with M05-2X, M06-2X, or X3LYP. Copyright © 2011 Wiley Periodicals, Inc.

Epitaxial growth of three dimensionally structured III-V photonic crystal via hydride vapor phase epitaxy

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

Zheng, Qiye; Kim, Honggyu; Zhang, Runyu

2015-12-14

Three-dimensional (3D) photonic crystals are one class of materials where epitaxy, and the resultant attractive electronic properties, would enable new functionalities for optoelectronic devices. Here we utilize self-assembled colloidal templates to fabricate epitaxially grown single crystal 3D mesostructured GaxIn1-xP (GaInP) semiconductor photonic crystals using hydride vapor phase epitaxy (HVPE). The epitaxial relationship between the 3D GaInP and the substrate is preserved during the growth through the complex geometry of the template as confirmed by X-ray diffraction (XRD) and high resolution transmission electron microscopy. XRD reciprocal space mapping of the 3D epitaxial layer further demonstrates the film to be nearly fullymore » relaxed with a negligible strain gradient. Fourier transform infrared spectroscopy reflection measurement indicates the optical properties of the photonic crystal which agree with finite difference time domain simulations. This work extends the scope of the very few known methods for the fabrication of epitaxial III-V 3D mesostructured materials to the well-developed HVPE technique.« less

Epitaxial growth of three dimensionally structured III-V photonic crystal via hydride vapor phase epitaxy

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

Zheng, Qiye; Kim, Honggyu; Zhang, Runyu

2015-12-14

Three-dimensional (3D) photonic crystals are one class of materials where epitaxy, and the resultant attractive electronic properties, would enable new functionalities for optoelectronic devices. Here we utilize self-assembled colloidal templates to fabricate epitaxially grown single crystal 3D mesostructured Ga{sub x}In{sub 1−x}P (GaInP) semiconductor photonic crystals using hydride vapor phase epitaxy (HVPE). The epitaxial relationship between the 3D GaInP and the substrate is preserved during the growth through the complex geometry of the template as confirmed by X-ray diffraction (XRD) and high resolution transmission electron microscopy. XRD reciprocal space mapping of the 3D epitaxial layer further demonstrates the film to bemore » nearly fully relaxed with a negligible strain gradient. Fourier transform infrared spectroscopy reflection measurement indicates the optical properties of the photonic crystal which agree with finite difference time domain simulations. This work extends the scope of the very few known methods for the fabrication of epitaxial III-V 3D mesostructured materials to the well-developed HVPE technique.« less

3D Nanoporous Anodic Alumina Structures for Sustained Drug Release

PubMed Central

Xifré-Pérez, Elisabet; Eckstein, Chris; Ferré-Borrull, Josep

2017-01-01

The use of nanoporous anodic alumina (NAA) for the development of drug delivery systems has gained much attention in recent years. The release of drugs loaded inside NAA pores is complex and depends on the morphology of the pores. In this study, NAA, with different three-dimensional (3D) pore structures (cylindrical pores with several pore diameters, multilayered nanofunnels, and multilayered inverted funnels) were fabricated, and their respective drug delivery rates were studied and modeled using doxorubicin as a model drug. The obtained results reveal optimal modeling of all 3D pore structures, differentiating two drug release stages. Thus, an initial short-term and a sustained long-term release were successfully modeled by the Higuchi and the Korsmeyer–Peppas equations, respectively. This study demonstrates the influence of pore geometries on drug release rates, and further presents a sustained long-term drug release that exceeds 60 days without an undesired initial burst. PMID:28825654

Fundamental relation between molecular geometry and real-space topology. Combined AIM, ELI-D, and ASF analysis of hapticities and intramolecular hydrogen-hydrogen bonds in zincocene-related compounds.

PubMed

Mebs, Stefan; Chilleck, Maren Annika; Meindl, Kathrin; Hübschle, Christian Bertram

2014-06-19

Despite numerous advanced and widely distributed bonding theories such as MO, VB, NBO, AIM, and ELF/ELI-D, complex modes of bonding such as M-Cp*((R)) interactions (hapticities) in asymmetrical metallocenes or weak intramolecular interactions (e.g., hydrogen-hydrogen (H···H) bonds) still remain a challenge for these theories in terms of defining whether or not an atom-atom interaction line (a "chemical bond") should be drawn. In this work the intramolecular Zn-C(Cp*(R)) (R = Me, -(CH2)2NMe2, and -(CH2)3NMe2) and H···H connectivity of a systematic set of 12 zincocene-related compounds is analyzed in terms of AIM and ELI-D topology combined with the recently introduced aspherical stockholder fragment (ASF) surfaces. This computational analysis unravels a distinct dependency of the AIM and ELI-D topology against the molecular geometry for both types of interactions, which confirms and extends earlier findings on smaller sets of compounds. According to these results the complete real-space topology including strong, medium, and weak interactions of very large compounds such as proteins may be reliably predicted by sole inspection of accurately determined molecular geometries, which would on the one hand afford new applications (e.g., accurate estimation of numbers, types, and strengths of intra- and intermolecular interactions) and on the other hand have deep implications on the significance of the method.

Adaptive finite element modelling of three-dimensional magnetotelluric fields in general anisotropic media

NASA Astrophysics Data System (ADS)

Liu, Ying; Xu, Zhenhuan; Li, Yuguo

2018-04-01

We present a goal-oriented adaptive finite element (FE) modelling algorithm for 3-D magnetotelluric fields in generally anisotropic conductivity media. The model consists of a background layered structure, containing anisotropic blocks. Each block and layer might be anisotropic by assigning to them 3 × 3 conductivity tensors. The second-order partial differential equations are solved using the adaptive finite element method (FEM). The computational domain is subdivided into unstructured tetrahedral elements, which allow for complex geometries including bathymetry and dipping interfaces. The grid refinement process is guided by a global posteriori error estimator and is performed iteratively. The system of linear FE equations for electric field E is solved with a direct solver MUMPS. Then the magnetic field H can be found, in which the required derivatives are computed numerically using cubic spline interpolation. The 3-D FE algorithm has been validated by comparisons with both the 3-D finite-difference solution and 2-D FE results. Two model types are used to demonstrate the effects of anisotropy upon 3-D magnetotelluric responses: horizontal and dipping anisotropy. Finally, a 3D sea hill model is modelled to study the effect of oblique interfaces and the dipping anisotropy.

Holographic entanglement entropy and entanglement thermodynamics of 'black' non-susy D3 brane

NASA Astrophysics Data System (ADS)

Bhattacharya, Aranya; Roy, Shibaji

2018-06-01

Like BPS D3 brane, the non-supersymmetric (non-susy) D3 brane of type IIB string theory is also known to have a decoupling limit and leads to a non-supersymmetric AdS/CFT correspondence. The throat geometry in this case represents a QFT which is neither conformal nor supersymmetric. The 'black' version of the non-susy D3 brane in the decoupling limit describes a QFT at finite temperature. Here we first compute the entanglement entropy for small subsystem of such QFT from the decoupled geometry of 'black' non-susy D3 brane using holographic technique. Then we study the entanglement thermodynamics for the weakly excited states of this QFT from the asymptotically AdS geometry of the decoupled 'black' non-susy D3 brane. We observe that for small subsystem this background indeed satisfies a first law like relation with a universal (entanglement) temperature inversely proportional to the size of the subsystem and an (entanglement) pressure normal to the entangling surface. Finally we show how the entanglement entropy makes a cross-over to the thermal entropy at high temperature.

Self-assembly of metal-organic supramolecules: from a metallamacrocycle and a metal-organic coordination cage to 1D or 2D coordination polymers based on flexible dicarboxylate ligands.

PubMed

Dai, Fangna; Dou, Jianmin; He, Haiyan; Zhao, Xiaoliang; Sun, Daofeng

2010-05-03

To assemble metal-organic supramolecules such as a metallamacrocycle and metal-organic coordination cage (MOCC), a series of flexible dicarboxylate ligands with the appropriate angle, 2,2'-(2,3,5,6-tetramethyl-1,4-phenylene)bis(methylene)bis(sulfanediyl)dibenzoic acid (H(2)L(1)), 2,2'-(2,5-dimethyl-1,4-phenylene)bis(methylene)bis(sulfanediyl)dibenzoic acid (H(2)L(2)), 2,2'-(2,4,6-trimethyl-1,3-phenylene)bis(methylene)bis(sulfanediyl)dinicotinic acid (H(2)L(3)), and 2,2'-(2,4,6-trimethyl-1,3-phenylene)bis(methylene)bis(sulfanediyl)dibenzoic acid (H(2)L(4)), have been designed and synthesized. Using these flexible ligands to assemble with metal ions, six metal-organic supramolecules, Cd(2)(L(1))(2)(dmf)(4)(H(2)O)(2).H(2)O (1), Mn(3)((1)L(2))(2)((2)L(2))(dmf)(2)(H(2)O)(2).5dmf (2), Cu(4)(L(3))(4)(H(2)O)(4).3dmf (3), Cu(4)(L(4))(4)(dmf)(2)(EtOH)(2).8dmf.6H(2)O (4), Mn(4)(L(4))(4)(dmf)(4)(H(2)O)(4).6dmf.H(2)O (5), and Mn(3)(L(4))(3)(dmf)(4).2dmf.3H(2)O (6), possessing a rectangular macrocycle, MOCCs or their extensions, and 1D or 2D coordination polymers, have been isolated. All complexes have been characterized by single-crystal X-ray diffraction, elemental analysis, and thermogravimetric analysis. Complex 1 is a discrete rectangular macrocycle, while complex 2 is a 2D macrocycle-based coordination polymer in which the L(2) ligand adopts both syn and anti conformations. Complexes 3-5 are discrete MOCCs in which two binuclear metal clusters are engaged by four organic ligands. The different geometries of the secondary building units (SBUs) and the axial coordinated solvates on the SBUs result in their different symmetries. Complex 6 is a 1D coordination polymer, extended from a MOCC made up of two metal ions and three L(4) ligands. All of the flexible dicarboxylate ligands adopt a syn conformation except that in complex 2, indicating that the syn conformational ligand is helpful for the formation of a metallamacrocycle and a MOCC. The magnetic properties of complexes 5 and 6 have also been studied.

Design and fabrication of conductive polyaniline transducers via computer controlled direct ink writing

NASA Astrophysics Data System (ADS)

Holness, F. Benjamin; Price, Aaron D.

2017-04-01

The intractable nature of the conjugated polymer (CP) polyaniline (PANI) has largely limited PANI-based transducers to monolithic geometries derived from thin-film deposition techniques. To address this limitation, we have previously reported additive manufacturing processes for the direct ink writing of three-dimensional electroactive PANI structures. This technology incorporates a modified delta robot having an integrated polymer paste extrusion system in conjunction with a counter-ion induced thermal doping process to achieve these 3D structures. In this study, we employ an improved embodiment of this methodology for the fabrication of functional PANI devices with increasingly complex geometries and enhanced electroactive functionality. Advances in manufacturing capabilities achieved through the integration of a precision pneumatic fluid dispenser and redesigned high-pressure end-effector enable extrusion of viscous polymer formulations, improving the realizable resolutions of features and deposition layers. The integration of a multi-material dual-extrusion end-effector has further aided the fabrication of these devices, enabling the concurrent assembly of passive and active structures, which reduces the limitations on device geometry. Subsequent characterization of these devices elucidates the relationships between polymer formulation, process parameters, and device design such that electromechanical properties can be tuned according to application requirements. This methodology ultimately leads to the improved manufacturing of electroactive polymer-enabled devices with high-resolution 3D features and enhanced electroactive performance.

Structural, physicochemical characterization, theoretical studies of carboxamides and their Cu(II), Zn(II) complexes having antibacterial activities against E. coli

NASA Astrophysics Data System (ADS)

Aktan, Ebru; Gündüzalp, Ayla Balaban; Özmen, Ümmühan Özdemir

2017-01-01

The carboxamides; N,N‧-bis(thiophene-2-carboxamido)-1,3-diaminopropanol (L1) and N,N‧-bis(furan-2-carboxamido)-1,3-diaminopropanol (L2) were synthesized and characterized using 1H NMR, 13C NMR, LC-MS and FT-IR spectrum. The molecular geometries of these molecules were optimized by DFT/B3LYP method with 6-311G(d,p) basis set in Gaussian 09 software. The geometrical parameters, frontier molecular orbitals (FMOs) and molecular electrostatic potential (MEP) mapped surfaces were calculated by the same basis set. Dinuclear Cu(II) and Zn(II) complexes having general formula as [MLCl]2Cl2.nH2O (in which M = Cu(II),Zn(II); n = 0,2) were also synthesized and characterized using LC-MS and FT-IR spectrum, thermogravimetric analysis (TGA/DTA curves), magnetic moments and molar conductivities. Coordination was found to be through carbonyl oxygen and two chlorine atoms as bridging in distorted tetrahedral geometry. The optimized structures, geometrical parameters, frontier molecular orbitals (FMOs) and dipole moments of metal complexes were also obtained by DFT/B3LYP method with LanL2DZ basis set. Antibacterial activities of the compounds were screened against E. coli using microdilution method (MIC's in μg/mL). The activity results show that the corresponding compounds exhibit good to moderate antibacterial effects when compared with sulfamethoxazole and sulfisoxazole antibiotics as positive controls. Also, metal complexes have remarkable increase in their activities than parent ligands against E. coli which is mostly effected by [Cu(L2)Cl]2Cl2 complex as potential antibacterial agent.

3D Printing of Molecular Models with Calculated Geometries and p Orbital Isosurfaces

ERIC Educational Resources Information Center

Carroll, Felix A.; Blauch, David N.

2017-01-01

3D printing was used to prepare models of the calculated geometries of unsaturated organic structures. Incorporation of p orbital isosurfaces into the models enables students in introductory organic chemistry courses to have hands-on experience with the concept of orbital alignment in strained and unstrained p systems.

Role of coordination geometry in dictating the barrier to hydride migration in d6 square-pyramidal iridium and rhodium pincer complexes.

PubMed

Findlater, Michael; Cartwright-Sykes, Alison; White, Peter S; Schauer, Cynthia K; Brookhart, Maurice

2011-08-10

Syntheses of the olefin hydride complexes [(POCOP)M(H)(olefin)][BAr(f)(4)] (6a-M, M = Ir or Rh, olefin = C(2)H(4); 6b-M, M = Ir or Rh, olefin = C(3)H(6); POCOP = 2,6-bis(di-tert-butylphosphinito)benzene; BAr(f) = tetrakis(3,5-trifluoromethylphenyl)borate) are reported. A single-crystal X-ray structure determination of 6b-Ir shows a square-pyramidal coordination geometry for Ir, with the hydride ligand occupying the apical position. Dynamic NMR techniques were used to characterize these complexes. The rates of site exchange between the hydride and the olefinic hydrogens yielded ΔG(++) = 15.6 (6a-Ir), 16.8 (6b-Ir), 12.0 (6a-Rh), and 13.7 (6b-Rh) kcal/mol. The NMR exchange data also established that hydride migration in the propylene complexes yields exclusively the primary alkyl intermediate arising from 1,2-insertion. Unexpectedly, no averaging of the top and bottom faces of the square-pyramidal complexes is observed in the NMR spectra at high temperatures, indicating that the barrier for facial equilibration is >20 kcal/mol for both the Ir and Rh complexes. A DFT computational study was used to characterize the free energy surface for the hydride migration reactions. The classical terminal hydride complexes, [M(POCOP)(olefin)H](+), are calculated to be the global minima for both Rh and Ir, in accord with experimental results. In both the Rh ethylene and propylene complexes, the transition state for hydride migration (TS1) to form the agostic species is higher on the energy surface than the transition state for in-place rotation of the coordinated C-H bond (TS2), while for Ir, TS2 is the high point on the energy surface. Therefore, only for the case of the Rh complexes is the NMR exchange rate a direct measure of the hydride migration barrier. The trends in the experimental barriers as a function of M and olefin are in good agreement with the trends in the calculated exchange barriers. The calculated barriers for the hydride migration reaction in the Rh complexes are ∼2 kcal/mol higher than for the Ir complexes, despite the fact that the energy difference between the olefin hydride ground state and the agostic alkyl structure is ∼4 kcal/mol larger for Ir than for Rh. This feature, together with the high barrier for interchange of the top and bottom faces of the complexes, is proposed to arise from the unique coordination geometry of the agostic complexes and the strong preference for a cis-divacant octahedral geometry in four-coordinate intermediates. © 2011 American Chemical Society

Sequence specificity of mutagen-nucleic acid complexes in solution: intercalation and mutagen-base pair overlap geometries for proflavine binding to dC-dC-dG-dG and dG-dG-dC-dC self-complementary duplexes.

PubMed

Patel, D J; Canuel, L L

1977-07-01

The complex formed between the mutagen proflavine and the dC-dC-dG-dG and dG-dG-dC-dC self-complementary tetranucleotide duplexes has been monitored by proton high resolution nuclear magnetic resonance spectroscopy in 0.1 M phosphate solution at high nucleotide/drug ratios. The large upfield shifts (0.5 to 0.85 ppm) observed at all the proflavine ring nonexchangeable protons on complex formation are consistent with intercalation of the mutagen between base pairs of the tetranucleotide duplex. We have proposed an approximate overlap geometry between the proflavine ring and nearest neighbor base pairs at the intercalation site from a comparison between experimental shifts and those calculated for various stacking orientations. We have compared the binding of actinomycin D, propidium diiodide, and proflavine to self-complementary tetranucleotide sequences dC-dC-dG-dG and dG-dG-dC-dC by UV absorbance changes in the drug bands between 400 and 500 nm. Actinomycin D exhibits a pronounced specificity for sequences with dG-dC sites (dG-dG-dC-dC), while propidium diiodide and proflavine exhibit a specificity for sequences with dC-dG sites (dC-dC-dG-dG). Actinomycin D binds more strongly than propidium diiodide and proflavine to dC-dG-dC-dG (contains dC-dG and dG-dC binding sites), indicative of the additional stabilization from hydrogen bonding and hydrophobic interactions between the pentapeptide lactone rings of actinomycin D and the base pair edges and sugar-phosphate backbone of the tetranucleotide duplex.

Sequence specificity of mutagen-nucleic acid complexes in solution: Intercalation and mutagen-base pair overlap geometries for proflavine binding to dC-dC-dG-dG and dG-dG-dC-dC self-complementary duplexes

PubMed Central

Patel, Dinshaw J.; Canuel, Lita L.

1977-01-01

The complex formed between the mutagen proflavine and the dC-dC-dG-dG and dG-dG-dC-dC self-complementary tetranucleotide duplexes has been monitored by proton high resolution nuclear magnetic resonance spectroscopy in 0.1 M phosphate solution at high nucleotide/drug ratios. The large upfield shifts (0.5 to 0.85 ppm) observed at all the proflavine ring nonexchangeable protons on complex formation are consistent with intercalation of the mutagen between base pairs of the tetranucleotide duplex. We have proposed an approximate overlap geometry between the proflavine ring and nearest neighbor base pairs at the intercalation site from a comparison between experimental shifts and those calculated for various stacking orientations. We have compared the binding of actinomycin D, propidium diiodide, and proflavine to self-complementary tetranucleotide sequences dC-dC-dG-dG and dG-dG-dC-dC by UV absorbance changes in the drug bands between 400 and 500 nm. Actinomycin D exhibits a pronounced specificity for sequences with dG-dC sites (dG-dG-dC-dC), while propidium diiodide and proflavine exhibit a specificity for sequences with dC-dG sites (dC-dC-dG-dG). Actinomycin D binds more strongly than propidium diiodide and proflavine to dC-dG-dC-dG (contains dC-dG and dG-dC binding sites), indicative of the additional stabilization from hydrogen bonding and hydrophobic interactions between the pentapeptide lactone rings of actinomycin D and the base pair edges and sugar-phosphate backbone of the tetranucleotide duplex. PMID:268613

TopologyNet: Topology based deep convolutional and multi-task neural networks for biomolecular property predictions

PubMed Central

2017-01-01

Although deep learning approaches have had tremendous success in image, video and audio processing, computer vision, and speech recognition, their applications to three-dimensional (3D) biomolecular structural data sets have been hindered by the geometric and biological complexity. To address this problem we introduce the element-specific persistent homology (ESPH) method. ESPH represents 3D complex geometry by one-dimensional (1D) topological invariants and retains important biological information via a multichannel image-like representation. This representation reveals hidden structure-function relationships in biomolecules. We further integrate ESPH and deep convolutional neural networks to construct a multichannel topological neural network (TopologyNet) for the predictions of protein-ligand binding affinities and protein stability changes upon mutation. To overcome the deep learning limitations from small and noisy training sets, we propose a multi-task multichannel topological convolutional neural network (MM-TCNN). We demonstrate that TopologyNet outperforms the latest methods in the prediction of protein-ligand binding affinities, mutation induced globular protein folding free energy changes, and mutation induced membrane protein folding free energy changes. Availability: weilab.math.msu.edu/TDL/ PMID:28749969

Characteristics of the Central Costa Rican Seismogenic Zone Determined from Microseismicity

NASA Astrophysics Data System (ADS)

DeShon, H. R.; Schwartz, S. Y.; Bilek, S. L.; Dorman, L. M.; Protti, M.; Gonzalez, V.

2001-12-01

Large or great subduction zone thrust earthquakes commonly nucleate within the seismogenic zone, a region of unstable slip on or near the converging plate interface. A better understanding of the mechanical, thermal and hydrothermal processes controlling seismic behavior in these regions requires accurate earthquake locations. Using arrival time data from an onland and offshore local seismic array and advanced 3D absolute and relative earthquake location techniques, we locate interplate seismic activity northwest of the Osa Peninsula, Costa Rica. We present high resolution locations of ~600 aftershocks of the 8/20/1999 Mw=6.9 underthrusting earthquake recorded by our local network between September and December 1999. We have developed a 3D velocity model based on published refraction lines and located events within a subducting slab geometry using QUAKE3D, a finite-differences based grid-searching algorithm (Nelson & Vidale, 1990). These absolute locations are input into HYPODD, a location program that uses P and S wave arrival time differences from nearby events and solves for the best relative locations (Waldhauser & Ellsworth, 2000). The pattern of relative earthquake locations is tied to an absolute reference using the absolute positions of the best-located earthquakes in the entire population. By using these programs in parallel, we minimize location errors, retain the aftershock pattern and provide the best absolute locations within a complex subduction geometry. We use the resulting seismicity pattern to determine characteristics of the seismogenic zone including geometry and up- and down-dip limits. These are compared with thermal models of the Middle America subduction zone, structures of the upper and lower plates, and characteristics of the Nankai seismogenic zone.

Variation of Electric Properties Between Surface Permanent Magnet and Interior Permanent Magnet Motor

NASA Astrophysics Data System (ADS)

Woo, Byung-Chul; Hong, Do-Kwan; Lee, Ji-Young

The most distinctive advantage of transverse flux motor(TFM) is high torque density which has prompted many researches into studying various design variants. TFM is well suited for low speed direct drive applications due to its high torque density. This paper deals with simulation based comparisons between a surface permanent magnet transverse flux motor(SPM-TFM) and an interior permanent magnet transverse flux motor(IPM-TFM). A commercial finite element analysis(FEA) software Maxwell 3D is used for electromagnetic field computation to fully analyze complex geometry of the TFMs. General characteristics, such as cogging torque, rated torque and torque ripple characteristics of the two TFMs are analyzed and compared by extensive 3D FEA.

Emergence of 3D Printed Dosage Forms: Opportunities and Challenges.

PubMed

Alhnan, Mohamed A; Okwuosa, Tochukwu C; Sadia, Muzna; Wan, Ka-Wai; Ahmed, Waqar; Arafat, Basel

2016-08-01

The recent introduction of the first FDA approved 3D-printed drug has fuelled interest in 3D printing technology, which is set to revolutionize healthcare. Since its initial use, this rapid prototyping (RP) technology has evolved to such an extent that it is currently being used in a wide range of applications including in tissue engineering, dentistry, construction, automotive and aerospace. However, in the pharmaceutical industry this technology is still in its infancy and its potential yet to be fully explored. This paper presents various 3D printing technologies such as stereolithographic, powder based, selective laser sintering, fused deposition modelling and semi-solid extrusion 3D printing. It also provides a comprehensive review of previous attempts at using 3D printing technologies on the manufacturing dosage forms with a particular focus on oral tablets. Their advantages particularly with adaptability in the pharmaceutical field have been highlighted, which enables the preparation of dosage forms with complex designs and geometries, multiple actives and tailored release profiles. An insight into the technical challenges facing the different 3D printing technologies such as the formulation and processing parameters is provided. Light is also shed on the different regulatory challenges that need to be overcome for 3D printing to fulfil its real potential in the pharmaceutical industry.

3D modeling to characterize lamina cribrosa surface and pore geometries using in vivo images from normal and glaucomatous eyes

PubMed Central

Sredar, Nripun; Ivers, Kevin M.; Queener, Hope M.; Zouridakis, George; Porter, Jason

2013-01-01

En face adaptive optics scanning laser ophthalmoscope (AOSLO) images of the anterior lamina cribrosa surface (ALCS) represent a 2D projected view of a 3D laminar surface. Using spectral domain optical coherence tomography images acquired in living monkey eyes, a thin plate spline was used to model the ALCS in 3D. The 2D AOSLO images were registered and projected onto the 3D surface that was then tessellated into a triangular mesh to characterize differences in pore geometry between 2D and 3D images. Following 3D transformation of the anterior laminar surface in 11 normal eyes, mean pore area increased by 5.1 ± 2.0% with a minimal change in pore elongation (mean change = 0.0 ± 0.2%). These small changes were due to the relatively flat laminar surfaces inherent in normal eyes (mean radius of curvature = 3.0 ± 0.5 mm). The mean increase in pore area was larger following 3D transformation in 4 glaucomatous eyes (16.2 ± 6.0%) due to their more steeply curved laminar surfaces (mean radius of curvature = 1.3 ± 0.1 mm), while the change in pore elongation was comparable to that in normal eyes (−0.2 ± 2.0%). This 3D transformation and tessellation method can be used to better characterize and track 3D changes in laminar pore and surface geometries in glaucoma. PMID:23847739

Properties of complexes formed by Na(+), Mg(2+), and Fe(2+) binding with benzene molecules.

PubMed

Kolakkandy, Sujitha; Pratihar, Subha; Aquino, Adelia J A; Wang, Hai; Hase, William L

2014-10-09

A theoretical investigation was performed to study cation-π interactions in complexes of benzene (Bz) with cations, that is, M(z+)(Bz)n for M(z+) = Na(+), Mg(2+), Fe(2+) and n = 1-3, using MP2 theory with the 6-31+G* and 6-311++G** basis sets and the DFT/(B3LYP and B3LYP-D)/6-311++G** methods. Binding energies and structures of the complexes are reported. The splitting between the quintet and single states of the Fe(2+) complexes was found to depend on the number of benzene molecules in the complex and the complex's structure. All of the M(z+)(Bz) complexes prefer a half-sandwich geometry. A geometry with the cation sandwiched between the two benzene rings was found for the M(z+)(Bz)2 complexes, with the benzene rings either in an eclipsed or staggered conformation. An approximate cyclic structure, with the cation at its center, was found for three benzene molecules interacting with the cation. The cation-benzene binding energy is substantial and equal to 22, 108, and 151 kcal/mol for the Na(+)(Bz), Mg(2+)(Bz), and Fe(2+)(Bz) complexes, respectively. The strength of the interaction of the cation with an individual benzene molecule decreases as the number of benzene molecules bound to the cation increases; for example, it is 108 kcal/mol for Mg(2+)(Bz), but only 71 kcal/mol for Mg(2+)(Bz)3. There is a range of values for the M(z+)(Bz)n intermolecular vibrational frequencies; for example, they are ∼230-360 and ∼10-330 cm(-1) for the Mg(2+)(Bz) and Mg(2+)(Bz)3 complexes, respectively. Binding of the cation to benzene both red and blue shifts the benzene vibrational frequencies. This shifting is larger for the Mg(2+) and Fe(2+) complexes, as compared to those for Na(+), as a result of the former's stronger cation-benzene binding. The present study is an initial step to understand the possible importance of cation-π interactions for polycyclic aromatic hydrocarbon aggregation processes during soot formation.

Investigating vibrational anharmonic couplings in cyanide-bridged transition metal mixed valence complexes using two-dimensional infrared spectroscopy

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

Slenkamp, Karla M.; Lynch, Michael S.; Van Kuiken, Benjamin E.

2014-02-28

Using polarization-selective two-dimensional infrared (2D IR) spectroscopy, we measure anharmonic couplings and angles between the transition dipole moments of the four cyanide stretching (ν{sub CN}) vibrations found in [(NH{sub 3}){sub 5}Ru{sup III}NCFe{sup II}(CN){sub 5}]{sup −} (FeRu) dissolved in D{sub 2}O and formamide and [(NC){sub 5}Fe{sup II}CNPt{sup IV}(NH{sub 3}){sub 4}NCFe{sup II}(CN){sub 5}]{sup 4−} (FePtFe) dissolved in D{sub 2}O. These cyanide-bridged transition metal complexes serve as model systems for studying the role of high frequency vibrational modes in ultrafast photoinduced charge transfer reactions. Here, we focus on the spectroscopy of the ν{sub CN} modes in the electronic ground state. The FTIR spectramore » of the ν{sub CN} modes of the bimetallic and trimetallic systems are strikingly different in terms of frequencies, amplitudes, and lineshapes. The experimental 2D IR spectra of FeRu and FePtFe and their fits reveal a set of weakly coupled anharmonic ν{sub CN} modes. The vibrational mode anharmonicities of the individual ν{sub CN} modes range from 14 to 28 cm{sup −1}. The mixed-mode anharmonicities range from 2 to 14 cm{sup −1}. In general, the bridging ν{sub CN} mode is most weakly coupled to the radial ν{sub CN} mode, which involves the terminal CN ligands. Measurement of the relative transition dipole moments of the four ν{sub CN} modes reveal that the FeRu molecule is almost linear in solution when dissolved in formamide, but it assumes a bent geometry when dissolved in D{sub 2}O. The ν{sub CN} modes are modelled as bilinearly coupled anharmonic oscillators with an average coupling constant of 6 cm{sup −1}. This study elucidates the role of the solvent in modulating the molecular geometry and the anharmonic vibrational couplings between the ν{sub CN} modes in cyanide-bridged transition metal mixed valence complexes.« less

Intelligent Patching of Conceptual Geometry for CFD Analysis

NASA Technical Reports Server (NTRS)

Li, Wu

2010-01-01

The iPatch computer code for intelligently patching surface grids was developed to convert conceptual geometry to computational fluid dynamics (CFD) geometry (see figure). It automatically uses bicubic B-splines to extrapolate (if necessary) each surface in a conceptual geometry so that all the independently defined geometric components (such as wing and fuselage) can be intersected to form a watertight CFD geometry. The software also computes the intersection curves of surface patches at any resolution (up to 10.4 accuracy) specified by the user, and it writes the B-spline surface patches, and the corresponding boundary points, for the watertight CFD geometry in the format that can be directly used by the grid generation tool VGRID. iPatch requires that input geometry be in PLOT3D format where each component surface is defined by a rectangular grid {(x(i,j), y(i,j), z(i,j)):1less than or equal to i less than or equal to m, 1 less than or equal to j less than or equal to n} that represents a smooth B-spline surface. All surfaces in the PLOT3D file conceptually represent a watertight geometry of components of an aircraft on the half-space y greater than or equal to 0. Overlapping surfaces are not allowed, but could be fixed by a utility code "fixp3d". The fixp3d utility code first finds the two grid lines on the two surface grids that are closest to each other in Hausdorff distance (a metric to measure the discrepancies of two sets); then uses one of the grid lines as the transition line, extending grid lines on one grid to the other grid to form a merged grid. Any two connecting surfaces shall have a "visually" common boundary curve, or can be described by an intersection relationship defined in a geometry specification file. The intersection of two surfaces can be at a conceptual level. However, the intersection is directional (along either i or j index direction), and each intersecting grid line (or its spine extrapolation) on the first surface should intersect the second surface. No two intersection relationships will result in a common intersection point of three surfaces. The output files of iPatch are IGES, d3m, and mapbc files that define the CFD geometry in VGRID format. The IGES file gives the NURBS definition of the outer mold line in the geometry. The d3m file defines how the outer mold line is broken into surface patches whose boundary curves are defined by points. The mapbc file specifies what the boundary condition is on each patch and the corresponding NURBS surface definition of each non-planar patch in the IGES file.

Square-antiprismatic eight-coordinate complexes of divalent first-row transition metal cations: a density functional theory exploration of the electronic-structural landscape.

PubMed

Conradie, Jeanet; Patra, Ashis K; Harrop, Todd C; Ghosh, Abhik

2015-02-16

Density functional theory (in the form of the PW91, BP86, OLYP, and B3LYP exchange-correlation functionals) has been used to map out the low-energy states of a series of eight-coordinate square-antiprismatic (D2d) first-row transition metal complexes, involving Mn(II), Fe(II), Co(II), Ni(II), and Cu(II), along with a pair of tetradentate N4 ligands. Of the five complexes, the Mn(II) and Fe(II) complexes have been synthesized and characterized structurally and spectroscopically, whereas the other three are as yet unknown. Each N4 ligand consists of a pair of terminal imidazole units linked by an o-phenylenediimine unit. The imidazole units are the strongest ligands in these complexes and dictate the spatial disposition of the metal three-dimensional orbitals. Thus, the dx(2)-y(2) orbital, whose lobes point directly at the coordinating imidazole nitrogens, has the highest orbital energy among the five d orbitals, whereas the dxy orbital has the lowest orbital energy. In general, the following orbital ordering (in order of increasing orbital energy) was found to be operative: dxy < dxz = dyz ≤ dz(2) < dx(2)-y(2). The square-antiprism geometry does not lead to large energy gaps between the d orbitals, which leads to an S = 2 ground state for the Fe(II) complex. Nevertheless, the dxy orbital has significantly lower energy relative to that of the dxz and dyz orbitals. Accordingly, the ground state of the Fe(II) complex corresponds unambiguously to a dxy(2)dxz(1)dyz(1)dz(2)(1)dx(2)-y(2)(1) electronic configuration. Unsurprisingly, the Mn(II) complex has an S = 5/2 ground state and no low-energy d-d excited states within 1.0 eV of the ground state. The Co(II) complex, on the other hand, has both a low-lying S = 1/2 state and multiple low-energy S = 3/2 states. Very long metal-nitrogen bonds are predicted for the Ni(II) and Cu(II) complexes; these bonds may be too fragile to survive in solution or in the solid state, and the complexes may therefore not be isolable. Overall, the different exchange-correlation functionals provided a qualitatively consistent and plausible picture of the low-energy d-d excited states of the complexes.

Detecting and estimating errors in 3D restoration methods using analog models.

NASA Astrophysics Data System (ADS)

José Ramón, Ma; Pueyo, Emilio L.; Briz, José Luis

2015-04-01

Some geological scenarios may be important for a number of socio-economic reasons, such as water or energy resources, but the available underground information is often limited, scarce and heterogeneous. A truly 3D reconstruction, which is still necessary during the decision-making process, may have important social and economic implications. For this reason, restoration methods were developed. By honoring some geometric or mechanical laws, they help build a reliable image of the subsurface. Pioneer methods were firstly applied in 2D (balanced and restored cross-sections) during the sixties and seventies. Later on, and due to the improvements of computational capabilities, they were extended to 3D. Currently, there are some academic and commercial restoration solutions; Unfold by the Université de Grenoble, Move by Midland Valley Exploration, Kine3D (on gOcad code) by Paradigm, Dynel3D by igeoss-Schlumberger. We have developed our own restoration method, Pmag3Drest (IGME-Universidad de Zaragoza), which is designed to tackle complex geometrical scenarios using paleomagnetic vectors as a pseudo-3D indicator of deformation. However, all these methods have limitations based on the assumptions they need to establish. For this reason, detecting and estimating uncertainty in 3D restoration methods is of key importance to trust the reconstructions. Checking the reliability and the internal consistency of every method, as well as to compare the results among restoration tools, is a critical issue never tackled so far because of the impossibility to test out the results in Nature. To overcome this problem we have developed a technique using analog models. We built complex geometric models inspired in real cases of superposed and/or conical folding at laboratory scale. The stratigraphic volumes were modeled using EVA sheets (ethylene vinyl acetate). Their rheology (tensile and tear strength, elongation, density etc) and thickness can be chosen among a large number of values, allowing to simulate many geologic settings. Besides, we also developed a novel technique to reconstruct the deformation ellipsoid. It consists in the screen-printing of an orthogonal net in every single EVA plate. The CT scan of the stack of plates allows the numbering of the nodes in 3D. Then, the geologic geometry is simulated and scanned again. The comparison of the nets before and after the deformation allows computing the distribution of strain ellipsoids in 3D. After extracting the principal axes, we can calculate dilation, total anisotropy etc. with a density proportional to the mesh size. The resultant geometry is perfectly known and thus, the expected result if we apply any restoration method. In this contribution we will show the first results obtained after testing some restoration methods with this stress test.

Spectral-element simulations of wave propagation in complex exploration-industry models: Mesh generation and forward simulations

NASA Astrophysics Data System (ADS)

Nissen-Meyer, T.; Luo, Y.; Morency, C.; Tromp, J.

2008-12-01

Seismic-wave propagation in exploration-industry settings has seen major research and development efforts for decades, yet large-scale applications have often been limited to 2D or 3D finite-difference, (visco- )acoustic wave propagation due to computational limitations. We explore the possibility of including all relevant physical signatures in the wavefield using the spectral- element method (SPECFEM3D, SPECFEM2D), thereby accounting for acoustic, (visco-)elastic, poroelastic, anisotropic wave propagation in meshes which honor all crucial discontinuities. Mesh design is the crux of the problem, and we use CUBIT (Sandia Laboratories) to generate unstructured quadrilateral 2D and hexahedral 3D meshes for these complex background models. While general hexahedral mesh generation is an unresolved problem, we are able to accommodate most of the relevant settings (e.g., layer-cake models, salt bodies, overthrusting faults, and strong topography) with respectively tailored workflows. 2D simulations show localized, characteristic wave effects due to these features that shall be helpful in designing survey acquisition geometries in a relatively economic fashion. We address some of the fundamental issues this comprehensive modeling approach faces regarding its feasibility: Assessing geological structures in terms of the necessity to honor the major structural units, appropriate velocity model interpolation, quality control of the resultant mesh, and computational cost for realistic settings up to frequencies of 40 Hz. The solution to this forward problem forms the basis for subsequent 2D and 3D adjoint tomography within this context, which is the subject of a companion paper.

Three dimensional range geometry and texture data compression with space-filling curves.

PubMed

Chen, Xia; Zhang, Song

2017-10-16

This paper presents a novel method to effectively store three-dimensional (3D) data and 2D texture data into a regular 24-bit image. The proposed method uses the Hilbert space-filling curve to map the normalized unwrapped phase map to two 8-bit color channels, and saves the third color channel for 2D texture storage. By further leveraging existing 2D image and video compression techniques, the proposed method can achieve high compression ratios while effectively preserving data quality. Since the encoding and decoding processes can be applied to most of the current 2D media platforms, this proposed compression method can make 3D data storage and transmission available for many electrical devices without requiring special hardware changes. Experiments demonstrate that if a lossless 2D image/video format is used, both original 3D geometry and 2D color texture can be accurately recovered; if lossy image/video compression is used, only black-and-white or grayscale texture can be properly recovered, but much higher compression ratios (e.g., 1543:1 against the ASCII OBJ format) are achieved with slight loss of 3D geometry quality.

The influence of arene-ring size on stacking interaction with canonical base pairs

NASA Astrophysics Data System (ADS)

Formánek, Martin; Burda, Jaroslav V.

2014-04-01

Stacking interactions between aromatic molecules (benzene, p-cymene, biphenyl, and di- and tetra-hydrogen anthracene) and G.C and A.T canonical Watson-Crick (WC) base pairs are explored. Two functionals with dispersion corrections: ω-B97XD and B3LYP-D3 are used. For a comparison also the MP2 and B3LYP-D3/PCM methods were used for the most stable p-cymene…WC geometries. It was found that the stacking interaction increases with the size of π-conjugation system. Its extent is in agreement with experimental finding on anticancer activity of Ru(II) piano-stool complexes where intercalation of these aromatic molecules should play an important role. The explored structures are considered as ternary system so that decomposition of the interaction energy to pairwise and non-additivity contributions is also examined.

Plenoptic layer-based modeling for image based rendering.

PubMed

Pearson, James; Brookes, Mike; Dragotti, Pier Luigi

2013-09-01

Image based rendering is an attractive alternative to model based rendering for generating novel views because of its lower complexity and potential for photo-realistic results. To reduce the number of images necessary for alias-free rendering, some geometric information for the 3D scene is normally necessary. In this paper, we present a fast automatic layer-based method for synthesizing an arbitrary new view of a scene from a set of existing views. Our algorithm takes advantage of the knowledge of the typical structure of multiview data to perform occlusion-aware layer extraction. In addition, the number of depth layers used to approximate the geometry of the scene is chosen based on plenoptic sampling theory with the layers placed non-uniformly to account for the scene distribution. The rendering is achieved using a probabilistic interpolation approach and by extracting the depth layer information on a small number of key images. Numerical results demonstrate that the algorithm is fast and yet is only 0.25 dB away from the ideal performance achieved with the ground-truth knowledge of the 3D geometry of the scene of interest. This indicates that there are measurable benefits from following the predictions of plenoptic theory and that they remain true when translated into a practical system for real world data.

NASAL-Geom, a free upper respiratory tract 3D model reconstruction software

NASA Astrophysics Data System (ADS)

Cercos-Pita, J. L.; Cal, I. R.; Duque, D.; de Moreta, G. Sanjuán

2018-02-01

The tool NASAL-Geom, a free upper respiratory tract 3D model reconstruction software, is here described. As a free software, researchers and professionals are welcome to obtain, analyze, improve and redistribute it, potentially increasing the rate of development, and reducing at the same time ethical conflicts regarding medical applications which cannot be analyzed. Additionally, the tool has been optimized for the specific task of reading upper respiratory tract Computerized Tomography scans, and producing 3D geometries. The reconstruction process is divided into three stages: preprocessing (including Metal Artifact Reduction, noise removal, and feature enhancement), segmentation (where the nasal cavity is identified), and 3D geometry reconstruction. The tool has been automatized (i.e. no human intervention is required) a critical feature to avoid bias in the reconstructed geometries. The applied methodology is discussed, as well as the program robustness and precision.

Probing Nuclear Spin Effects on Electronic Spin Coherence via EPR Measurements of Vanadium(IV) Complexes.

PubMed

Graham, Michael J; Krzyaniak, Matthew D; Wasielewski, Michael R; Freedman, Danna E

2017-07-17

Quantum information processing (QIP) has the potential to transform numerous fields from cryptography, to finance, to the simulation of quantum systems. A promising implementation of QIP employs unpaired electronic spins as qubits, the fundamental units of information. Though molecular electronic spins offer many advantages, including chemical tunability and facile addressability, the development of design principles for the synthesis of complexes that exhibit long qubit superposition lifetimes (also known as coherence times, or T 2 ) remains a challenge. As nuclear spins in the local qubit environment are a primary cause of shortened superposition lifetimes, we recently conducted a study which employed a modular spin-free ligand scaffold to place a spin-laden propyl moiety at a series of fixed distances from an S = 1 / 2 vanadium(IV) ion in a series of vanadyl complexes. We found that, within a radius of 4.0(4)-6.6(6) Å from the metal center, nuclei did not contribute to decoherence. To assess the generality of this important design principle and test its efficacy in a different coordination geometry, we synthesized and investigated three vanadium tris(dithiolene) complexes with the same ligand set employed in our previous study: K 2 [V(C 5 H 6 S 4 ) 3 ] (1), K 2 [V(C 7 H 6 S 6 ) 3 ] (2), and K 2 [V(C 9 H 6 S 8 ) 3 ] (3). We specifically interrogated solutions of these complexes in DMF-d 7 /toluene-d 8 with pulsed electron paramagnetic resonance spectroscopy and electron nuclear double resonance spectroscopy and found that the distance dependence present in the previously synthesized vanadyl complexes holds true in this series. We further examined the coherence properties of the series in a different solvent, MeCN-d 3 /toluene-d 8 , and found that an additional property, the charge density of the complex, also affects decoherence across the series. These results highlight a previously unknown design principle for augmenting T 2 and open new pathways for the rational synthesis of complexes with long coherence times.

Massive parallel 3D PIC simulation of negative ion extraction

NASA Astrophysics Data System (ADS)

Revel, Adrien; Mochalskyy, Serhiy; Montellano, Ivar Mauricio; Wünderlich, Dirk; Fantz, Ursel; Minea, Tiberiu

2017-09-01

The 3D PIC-MCC code ONIX is dedicated to modeling Negative hydrogen/deuterium Ion (NI) extraction and co-extraction of electrons from radio-frequency driven, low pressure plasma sources. It provides valuable insight on the complex phenomena involved in the extraction process. In previous calculations, a mesh size larger than the Debye length was used, implying numerical electron heating. Important steps have been achieved in terms of computation performance and parallelization efficiency allowing successful massive parallel calculations (4096 cores), imperative to resolve the Debye length. In addition, the numerical algorithms have been improved in terms of grid treatment, i.e., the electric field near the complex geometry boundaries (plasma grid) is calculated more accurately. The revised model preserves the full 3D treatment, but can take advantage of a highly refined mesh. ONIX was used to investigate the role of the mesh size, the re-injection scheme for lost particles (extracted or wall absorbed), and the electron thermalization process on the calculated extracted current and plasma characteristics. It is demonstrated that all numerical schemes give the same NI current distribution for extracted ions. Concerning the electrons, the pair-injection technique is found well-adapted to simulate the sheath in front of the plasma grid.

Coastal cliff geometry derived from structure-from-motion photogrammetry at Stara Ba\\vska, Krk Island, Croatia

NASA Astrophysics Data System (ADS)

Ružić, Igor; Marović, Ivan; Benac, Čedomir; Ilić, Suzana

2014-12-01

The aim of this study was to examine the capability of structure-from-motion photogrammetry in defining the geometry of cliffs and undercuts in rocks of complex geomorphology. A case site was chosen along pocket beaches near the village of Stara Ba\\vska on the Adriatic Sea island of Krk, Gulf of Kvarner, Croatia, where cliff erosion of 5 m in breccias was identified by comparison of aerial photographs from 1960 and 2004. The 3D point cloud was derived from approx. 800 photos taken on 9 January 2014 by a single camera from various elevations and angles, and processed using the online software ReCap (Autodesk). Data acquisition was found to be quick and the method easy to implement. The difference between the georeferenced 3D cloud points and an RTK-GPS survey was 7 cm, i.e. within the limits of RTK-GPS precision. Quantifying the spatial variation in undercut geometries revealed that the deepest and largest (17 m3) undercut was in the south-eastern sector of the beach. Reconstructing the detailed geomorphology of this 3.8-m-deep undercut convincingly demonstrates the high efficiency of the method. Such assessments of spatiotemporal changes in undercut and overhang volumes can prove useful for evaluations of cliff erosion risk. Coupled with the low cost and relatively simple application, this is evidently an attractive technique for meaningful geotechnical and coastal engineering monitoring in the future on the island of Krk and, for that matter, also on other Adriatic islands and in similar settings worldwide.

A Nonfullerene Small Molecule Acceptor with 3D Interlocking Geometry Enabling Efficient Organic Solar Cells.

PubMed

Lee, Jaewon; Singh, Ranbir; Sin, Dong Hun; Kim, Heung Gyu; Song, Kyu Chan; Cho, Kilwon

2016-01-06

A new 3D nonfullerene small-molecule acceptor is reported. The 3D interlocking geometry of the small-molecule acceptor enables uniform molecular conformation and strong intermolecular connectivity, facilitating favorable nanoscale phase separation and electron charge transfer. By employing both a novel polymer donor and a nonfullerene small-molecule acceptor in the solution-processed organic solar cells, a high-power conversion efficiency of close to 6% is demonstrated. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

High-Performance and Omnidirectional Thin-Film Amorphous Silicon Solar Cell Modules Achieved by 3D Geometry Design.

PubMed

Yu, Dongliang; Yin, Min; Lu, Linfeng; Zhang, Hanzhong; Chen, Xiaoyuan; Zhu, Xufei; Che, Jianfei; Li, Dongdong

2015-11-01

High-performance thin-film hydrogenated amorphous silicon solar cells are achieved by combining macroscale 3D tubular substrates and nanoscaled 3D cone-like antireflective films. The tubular geometry delivers a series of advantages for large-scale deployment of photovoltaics, such as omnidirectional performance, easier encapsulation, decreased wind resistance, and easy integration with a second device inside the glass tube. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Capillary Flows Along Open Channel Conduits: The Open-Star Section

NASA Technical Reports Server (NTRS)

Weislogel, Mark; Geile, John; Chen, Yongkang; Nguyen, Thanh Tung; Callahan, Michael

2014-01-01

Capillary rise in tubes, channels, and grooves has received significant attention in the literature for over 100 years. In yet another incremental extension of such work, a transient capillary rise problem is solved for spontaneous flow along an interconnected array of open channels forming what is referred to as an 'open-star' section. This geometry possesses several attractive characteristics including passive phase separations and high diffusive gas transport. Despite the complex geometry, novel and convenient approximations for capillary pressure and viscous resistance enable closed form predictions of the flow. As part of the solution, a combined scaling approach is applied that identifies unsteady-inertial-capillary, convective-inertial-capillary, and visco-capillary transient regimes in a single parameter. Drop tower experiments are performed employing 3-D printed conduits to corroborate all findings.

Post-processing of 3D-printed parts using femtosecond and picosecond laser radiation

NASA Astrophysics Data System (ADS)

Mingareev, Ilya; Gehlich, Nils; Bonhoff, Tobias; Meiners, Wilhelm; Kelbassa, Ingomar; Biermann, Tim; Richardson, Martin C.

2014-03-01

Additive manufacturing, also known as 3D-printing, is a near-net shape manufacturing approach, delivering part geometry that can be considerably affected by various process conditions, heat-induced distortions, solidified melt droplets, partially fused powders, and surface modifications induced by the manufacturing tool motion and processing strategy. High-repetition rate femtosecond and picosecond laser radiation was utilized to improve surface quality of metal parts manufactured by laser additive techniques. Different laser scanning approaches were utilized to increase the ablation efficiency and to reduce the surface roughness while preserving the initial part geometry. We studied post-processing of 3D-shaped parts made of Nickel- and Titanium-base alloys by utilizing Selective Laser Melting (SLM) and Laser Metal Deposition (LMD) as additive manufacturing techniques. Process parameters such as the pulse energy, the number of layers and their spatial separation were varied. Surface processing in several layers was necessary to remove the excessive material, such as individual powder particles, and to reduce the average surface roughness from asdeposited 22-45 μm to a few microns. Due to the ultrafast laser-processing regime and the small heat-affected zone induced in materials, this novel integrated manufacturing approach can be used to post-process parts made of thermally and mechanically sensitive materials, and to attain complex designed shapes with micrometer precision.

Multivariate Tensor-based Morphometry on Surfaces: Application to Mapping Ventricular Abnormalities in HIV/AIDS

PubMed Central

Wang, Yalin; Zhang, Jie; Gutman, Boris; Chan, Tony F.; Becker, James T.; Aizenstein, Howard J.; Lopez, Oscar L.; Tamburo, Robert J.; Toga, Arthur W.; Thompson, Paul M.

2010-01-01

Here we developed a new method, called multivariate tensor-based surface morphometry (TBM), and applied it to study lateral ventricular surface differences associated with HIV/AIDS. Using concepts from differential geometry and the theory of differential forms, we created mathematical structures known as holomorphic one-forms, to obtain an efficient and accurate conformal parameterization of the lateral ventricular surfaces in the brain. The new meshing approach also provides a natural way to register anatomical surfaces across subjects, and improves on prior methods as it handles surfaces that branch and join at complex 3D junctions. To analyze anatomical differences, we computed new statistics from the Riemannian surface metrics - these retain multivariate information on local surface geometry. We applied this framework to analyze lateral ventricular surface morphometry in 3D MRI data from 11 subjects with HIV/AIDS and 8 healthy controls. Our method detected a 3D profile of surface abnormalities even in this small sample. Multivariate statistics on the local tensors gave better effect sizes for detecting group differences, relative to other TBM-based methods including analysis of the Jacobian determinant, the largest and smallest eigenvalues of the surface metric, and the pair of eigenvalues of the Jacobian matrix. The resulting analysis pipeline may improve the power of surface-based morphometry studies of the brain. PMID:19900560

* A 3D Tissue-Printing Approach for Validation of Diffusion Tensor Imaging in Skeletal Muscle.

PubMed

Berry, David B; You, Shangting; Warner, John; Frank, Lawrence R; Chen, Shaochen; Ward, Samuel R

2017-09-01

The ability to noninvasively assess skeletal muscle microstructure, which predicts function and disease, would be of significant clinical value. One method that holds this promise is diffusion tensor magnetic resonance imaging (DT-MRI), which is sensitive to the microscopic diffusion of water within tissues and has become ubiquitous in neuroimaging as a way of assessing neuronal structure and damage. However, its application to the assessment of changes in muscle microstructure associated with injury, pathology, or age remains poorly defined, because it is difficult to precisely control muscle microstructural features in vivo. However, recent advances in additive manufacturing technologies allow precision-engineered diffusion phantoms with histology informed skeletal muscle geometry to be manufactured. Therefore, the goal of this study was to develop skeletal muscle phantoms at relevant size scales to relate microstructural features to MRI-based diffusion measurements. A digital light projection based rapid 3D printing method was used to fabricate polyethylene glycol diacrylate based diffusion phantoms with (1) idealized muscle geometry (no geometry; fiber sizes of 30, 50, or 70 μm or fiber size of 50 μm with 40% of walls randomly deleted) or (2) histology-based geometry (normal and after 30-days of denervation) containing 20% or 50% phosphate-buffered saline (PBS). Mean absolute percent error (8%) of the printed phantoms indicated high conformity to templates when "fibers" were >50 μm. A multiple spin-echo echo planar imaging diffusion sequence, capable of acquiring diffusion weighted data at several echo times, was used in an attempt to combine relaxometry and diffusion techniques with the goal of separating intracellular and extracellular diffusion signals. When fiber size increased (30-70 μm) in the 20% PBS phantom, fractional anisotropy (FA) decreased (0.32-0.26) and mean diffusivity (MD) increased (0.44 × 10 -3 mm 2 /s-0.70 × 10 -3 mm 2 /s). Similarly, when fiber size increased from 30 to 70 μm in the 50% PBS diffusion phantoms, a small change in FA was observed (0.18-0.22), but MD increased from 0.86 × 10 -3 mm 2 /s to 1.79 × 10 -3 mm 2 /s. This study demonstrates a novel application of tissue engineering to understand complex diffusion signals in skeletal muscle. Through this work, we have also demonstrated the feasibility of 3D printing for skeletal muscle with relevant matrix geometries and physiologically relevant tissue characteristics.

Seamless lamination of a concave-convex architecture with single-layer graphene.

PubMed

Park, Ji-Hoon; Lim, Taekyung; Baik, Jaeyoon; Seo, Keumyoung; Moon, Youngkwon; Park, Noejung; Shin, Hyun-Joon; Kwak, Sang Kyu; Ju, Sanghyun; Ahn, Joung Real

2015-11-21

Graphene has been used as an electrode and channel material in electronic devices because of its superior physical properties. Recently, electronic devices have changed from a planar to a complicated three-dimensional (3D) geometry to overcome the limitations of planar devices. The evolution of electronic devices requires that graphene be adaptable to a 3D substrate. Here, we demonstrate that chemical-vapor-deposited single-layer graphene can be transferred onto a silicon dioxide substrate with a 3D geometry, such as a concave-convex architecture. A variety of silicon dioxide concave-convex architectures were uniformly and seamlessly laminated with graphene using a thermal treatment. The planar graphene was stretched to cover the concave-convex architecture, and the resulting strain on the curved graphene was spatially resolved by confocal Raman spectroscopy; molecular dynamic simulations were also conducted and supported the observations. Changes in electrical resistivity caused by the spatially varying strain induced as the graphene-silicon dioxide laminate varies dimensionally from 2D to 3D were measured by using a four-point probe. The resistivity measurements suggest that the electrical resistivity can be systematically controlled by the 3D geometry of the graphene-silicon dioxide laminate. This 3D graphene-insulator laminate will broaden the range of graphene applications beyond planar structures to 3D materials.

Multi-purpose two- and three-dimensional momentum imaging of charged particles for attosecond experiments at 1 kHz repetition rate

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

Månsson, Erik P., E-mail: erik.mansson@sljus.lu.se; Sorensen, Stacey L.; Gisselbrecht, Mathieu

2014-12-15

We report on the versatile design and operation of a two-sided spectrometer for the imaging of charged-particle momenta in two dimensions (2D) and three dimensions (3D). The benefits of 3D detection are to discern particles of different mass and to study correlations between fragments from multi-ionization processes, while 2D detectors are more efficient for single-ionization applications. Combining these detector types in one instrument allows us to detect positive and negative particles simultaneously and to reduce acquisition times by using the 2D detector at a higher ionization rate when the third dimension is not required. The combined access to electronic andmore » nuclear dynamics available when both sides are used together is important for studying photoreactions in samples of increasing complexity. The possibilities and limitations of 3D momentum imaging of electrons or ions in the same spectrometer geometry are investigated analytically and three different modes of operation demonstrated experimentally, with infrared or extreme ultraviolet light and an atomic/molecular beam.« less

Panoramic 3D Reconstruction by Fusing Color Intensity and Laser Range Data

NASA Astrophysics Data System (ADS)

Jiang, Wei; Lu, Jian

Technology for capturing panoramic (360 degrees) three-dimensional information in a real environment have many applications in fields: virtual and complex reality, security, robot navigation, and so forth. In this study, we examine an acquisition device constructed of a regular CCD camera and a 2D laser range scanner, along with a technique for panoramic 3D reconstruction using a data fusion algorithm based on an energy minimization framework. The acquisition device can capture two types of data of a panoramic scene without occlusion between two sensors: a dense spatio-temporal volume from a camera and distance information from a laser scanner. We resample the dense spatio-temporal volume for generating a dense multi-perspective panorama that has equal spatial resolution to that of the original images acquired using a regular camera, and also estimate a dense panoramic depth-map corresponding to the generated reference panorama by extracting trajectories from the dense spatio-temporal volume with a selecting camera. Moreover, for determining distance information robustly, we propose a data fusion algorithm that is embedded into an energy minimization framework that incorporates active depth measurements using a 2D laser range scanner and passive geometry reconstruction from an image sequence obtained using the CCD camera. Thereby, measurement precision and robustness can be improved beyond those available by conventional methods using either passive geometry reconstruction (stereo vision) or a laser range scanner. Experimental results using both synthetic and actual images show that our approach can produce high-quality panoramas and perform accurate 3D reconstruction in a panoramic environment.

Realistic micromechanical modeling and simulation of two-phase heterogeneous materials

NASA Astrophysics Data System (ADS)

Sreeranganathan, Arun

This dissertation research focuses on micromechanical modeling and simulations of two-phase heterogeneous materials exhibiting anisotropic and non-uniform microstructures with long-range spatial correlations. Completed work involves development of methodologies for realistic micromechanical analyses of materials using a combination of stereological techniques, two- and three-dimensional digital image processing, and finite element based modeling tools. The methodologies are developed via its applications to two technologically important material systems, namely, discontinuously reinforced aluminum composites containing silicon carbide particles as reinforcement, and boron modified titanium alloys containing in situ formed titanium boride whiskers. Microstructural attributes such as the shape, size, volume fraction, and spatial distribution of the reinforcement phase in these materials were incorporated in the models without any simplifying assumptions. Instrumented indentation was used to determine the constitutive properties of individual microstructural phases. Micromechanical analyses were performed using realistic 2D and 3D models and the results were compared with experimental data. Results indicated that 2D models fail to capture the deformation behavior of these materials and 3D analyses are required for realistic simulations. The effect of clustering of silicon carbide particles and associated porosity on the mechanical response of discontinuously reinforced aluminum composites was investigated using 3D models. Parametric studies were carried out using computer simulated microstructures incorporating realistic microstructural attributes. The intrinsic merit of this research is the development and integration of the required enabling techniques and methodologies for representation, modeling, and simulations of complex geometry of microstructures in two- and three-dimensional space facilitating better understanding of the effects of microstructural geometry on the mechanical behavior of materials.

Graph-based segmentation for RGB-D data using 3-D geometry enhanced superpixels.

PubMed

Yang, Jingyu; Gan, Ziqiao; Li, Kun; Hou, Chunping

2015-05-01

With the advances of depth sensing technologies, color image plus depth information (referred to as RGB-D data hereafter) is more and more popular for comprehensive description of 3-D scenes. This paper proposes a two-stage segmentation method for RGB-D data: 1) oversegmentation by 3-D geometry enhanced superpixels and 2) graph-based merging with label cost from superpixels. In the oversegmentation stage, 3-D geometrical information is reconstructed from the depth map. Then, a K-means-like clustering method is applied to the RGB-D data for oversegmentation using an 8-D distance metric constructed from both color and 3-D geometrical information. In the merging stage, treating each superpixel as a node, a graph-based model is set up to relabel the superpixels into semantically-coherent segments. In the graph-based model, RGB-D proximity, texture similarity, and boundary continuity are incorporated into the smoothness term to exploit the correlations of neighboring superpixels. To obtain a compact labeling, the label term is designed to penalize labels linking to similar superpixels that likely belong to the same object. Both the proposed 3-D geometry enhanced superpixel clustering method and the graph-based merging method from superpixels are evaluated by qualitative and quantitative results. By the fusion of color and depth information, the proposed method achieves superior segmentation performance over several state-of-the-art algorithms.

Magneto-Structural Correlations in Pseudotetrahedral Forms of the [Co(SPh)4]2- Complex Probed by Magnetometry, MCD Spectroscopy, Advanced EPR Techniques, and ab Initio Electronic Structure Calculations.

PubMed

Suturina, Elizaveta A; Nehrkorn, Joscha; Zadrozny, Joseph M; Liu, Junjie; Atanasov, Mihail; Weyhermüller, Thomas; Maganas, Dimitrios; Hill, Stephen; Schnegg, Alexander; Bill, Eckhard; Long, Jeffrey R; Neese, Frank

2017-03-06

The magnetic properties of pseudotetrahedral Co(II) complexes spawned intense interest after (PPh 4 ) 2 [Co(SPh) 4 ] was shown to be the first mononuclear transition-metal complex displaying slow relaxation of the magnetization in the absence of a direct current magnetic field. However, there are differing reports on its fundamental magnetic spin Hamiltonian (SH) parameters, which arise from inherent experimental challenges in detecting large zero-field splittings. There are also remarkable changes in the SH parameters of [Co(SPh) 4 ] 2- upon structural variations, depending on the counterion and crystallization conditions. In this work, four complementary experimental techniques are utilized to unambiguously determine the SH parameters for two different salts of [Co(SPh) 4 ] 2- : (PPh 4 ) 2 [Co(SPh) 4 ] (1) and (NEt 4 ) 2 [Co(SPh) 4 ] (2). The characterization methods employed include multifield SQUID magnetometry, high-field/high-frequency electron paramagnetic resonance (HF-EPR), variable-field variable-temperature magnetic circular dichroism (VTVH-MCD), and frequency domain Fourier transform THz-EPR (FD-FT THz-EPR). Notably, the paramagnetic Co(II) complex [Co(SPh) 4 ] 2- shows strong axial magnetic anisotropy in 1, with D = -55(1) cm -1 and E/D = 0.00(3), but rhombic anisotropy is seen for 2, with D = +11(1) cm -1 and E/D = 0.18(3). Multireference ab initio CASSCF/NEVPT2 calculations enable interpretation of the remarkable variation of D and its dependence on the electronic structure and geometry.

3D printing of MRI compatible components: why every MRI research group should have a low-budget 3D printer.

PubMed

Herrmann, Karl-Heinz; Gärtner, Clemens; Güllmar, Daniel; Krämer, Martin; Reichenbach, Jürgen R

2014-10-01

To evaluate low budget 3D printing technology to create MRI compatible components. A 3D printer is used to create customized MRI compatible components, a loop-coil platform and a multipart mouse fixation. The mouse fixation is custom fit for a dedicated coil and facilitates head fixation with bite bar, anesthetic gas supply and biomonitoring sensors. The mouse fixation was tested in a clinical 3T scanner. All parts were successfully printed and proved MR compatible. Both design and printing were accomplished within a few days and the final print results were functional with well defined details and accurate dimensions (Δ<0.4mm). MR images of the mouse head clearly showed reduced motion artifacts, ghosting and signal loss when using the fixation. We have demonstrated that a low budget 3D printer can be used to quickly progress from a concept to a functional device at very low production cost. While 3D printing technology does impose some restrictions on model geometry, additive printing technology can create objects with complex internal structures that can otherwise not be created by using lathe technology. Thus, we consider a 3D printer a valuable asset for MRI research groups. Copyright © 2014 IPEM. Published by Elsevier Ltd. All rights reserved.

Unsteady Analysis of Turbine Main Flow Coupled with Secondary Air Flow

NASA Technical Reports Server (NTRS)

Hah, Chunill

2006-01-01

Two numerical approaches are used to model the interaction between the turbine main gas flow and the wheelspace cavity seal flow. The 3-D, unsteady Reynolds-averaged Navier-Stokes equations are solved with a CFD code based on a structured grid to study the interaction between the turbine main gas flow and the wheelspace cavity seal flow. A CFD code based on an unstructured grid is used to solve detailed flow feature in the cavity seal which has a complex geometry. The numerical results confirm various observations from earlier experimental studies under similar flow conditions. When the flow rate through the rim cavity seal is increased, the ingestion of the main turbine flow into the rim seal area decreases drastically. However, a small amount of main gas flow is ingested to the rim seal area even with very high level of seal flow rate. This is due to the complex nature of 3-D, unsteady flow interaction near the hub of the turbine stage.

From LIDAR Scanning to 3d FEM Analysis for Complex Surface and Underground Excavations

NASA Astrophysics Data System (ADS)

Chun, K.; Kemeny, J.

2017-12-01

Light detection and ranging (LIDAR) has been a prevalent remote-sensing technology applied in the geological fields due to its high precision and ease to use. One of the major applications is to use the detailed geometrical information of underground structures as a basis for the generation of three-dimensional numerical model that can be used in FEM analysis. To date, however, straightforward techniques in reconstructing numerical model from the scanned data of underground structures have not been well established or tested. In this paper, we propose a comprehensive approach integrating from LIDAR scanning to finite element numerical analysis, specifically converting LIDAR 3D point clouds of object containing complex surface geometry into finite element model. This methodology has been applied to the Kartchner Caverns in Arizona for the stability analysis. Numerical simulations were performed using the finite element code ABAQUS. The results indicate that the highlights of our technologies obtained from LIDAR is effective and provide reference for other similar engineering project in practice.

Synthesis, characterization and biological activity of complexes of 2-hydroxy-3,5-dimethylacetophenoneoxime (HDMAOX) with copper(II), cobalt(II), nickel(II) and palladium(II)

NASA Astrophysics Data System (ADS)

Singh, Bibhesh K.; Jetley, Umesh K.; Sharma, Rakesh K.; Garg, Bhagwan S.

2007-09-01

A new series of complexes of 2-hydroxy-3,5-dimethyl acetophenone oxime (HDMAOX) with Cu(II), Co(II), Ni(II) and Pd(II) have been prepared and characterized by different physical techniques. Infrared spectra of the complexes indicate deprotonation and coordination of the phenolic OH. It also confirms that nitrogen atom of the oximino group contributes to the complexation. Electronic spectra and magnetic susceptibility measurements reveal square planar geometry for Cu(II), Ni(II) and Pd(II) complexes and tetrahedral geometry for Co(II) complex. The elemental analyses and mass spectral data have justified the ML 2 composition of complexes. Kinetic and thermodynamic parameters were computed from the thermal decomposition data using Coats and Redfern method. The geometry of the metal complexes has been optimized with the help of molecular modeling. The free ligand (HDMAOX) and its metal complexes have been tested in vitro against Alternarie alternate, Aspergillus flavus, Aspergillus nidulans and Aspergillus niger fungi and Streptococcus, Staph, Staphylococcus and Escherchia coli bacteria in order to assess their antimicrobial potential. The results indicate that the ligand and its metal complexes possess antimicrobial properties.

Synthesis, characterization and biological activity of complexes of 2-hydroxy-3,5-dimethylacetophenoneoxime (HDMAOX) with copper(II), cobalt(II), nickel(II) and palladium(II).

PubMed

Singh, Bibhesh K; Jetley, Umesh K; Sharma, Rakesh K; Garg, Bhagwan S

2007-09-01

A new series of complexes of 2-hydroxy-3,5-dimethyl acetophenone oxime (HDMAOX) with Cu(II), Co(II), Ni(II) and Pd(II) have been prepared and characterized by different physical techniques. Infrared spectra of the complexes indicate deprotonation and coordination of the phenolic OH. It also confirms that nitrogen atom of the oximino group contributes to the complexation. Electronic spectra and magnetic susceptibility measurements reveal square planar geometry for Cu(II), Ni(II) and Pd(II) complexes and tetrahedral geometry for Co(II) complex. The elemental analyses and mass spectral data have justified the ML(2) composition of complexes. Kinetic and thermodynamic parameters were computed from the thermal decomposition data using Coats and Redfern method. The geometry of the metal complexes has been optimized with the help of molecular modeling. The free ligand (HDMAOX) and its metal complexes have been tested in vitro against Alternarie alternate, Aspergillus flavus, Aspergillus nidulans and Aspergillus niger fungi and Streptococcus, Staph, Staphylococcus and Escherchia coli bacteria in order to assess their antimicrobial potential. The results indicate that the ligand and its metal complexes possess antimicrobial properties.

On the Use of CAD and Cartesian Methods for Aerodynamic Optimization

NASA Technical Reports Server (NTRS)

Nemec, M.; Aftosmis, M. J.; Pulliam, T. H.

2004-01-01

The objective for this paper is to present the development of an optimization capability for Curt3D, a Cartesian inviscid-flow analysis package. We present the construction of a new optimization framework and we focus on the following issues: 1) Component-based geometry parameterization approach using parametric-CAD models and CAPRI. A novel geometry server is introduced that addresses the issue of parallel efficiency while only sparingly consuming CAD resources; 2) The use of genetic and gradient-based algorithms for three-dimensional aerodynamic design problems. The influence of noise on the optimization methods is studied. Our goal is to create a responsive and automated framework that efficiently identifies design modifications that result in substantial performance improvements. In addition, we examine the architectural issues associated with the deployment of a CAD-based approach in a heterogeneous parallel computing environment that contains both CAD workstations and dedicated compute engines. We demonstrate the effectiveness of the framework for a design problem that features topology changes and complex geometry.

Computational modeling of carbohydrate recognition in protein complex

NASA Astrophysics Data System (ADS)

Ishida, Toyokazu

2017-11-01

To understand the mechanistic principle of carbohydrate recognition in proteins, we propose a systematic computational modeling strategy to identify complex carbohydrate chain onto the reduced 2D free energy surface (2D-FES), determined by MD sampling combined with QM/MM energy corrections. In this article, we first report a detailed atomistic simulation study of the norovirus capsid proteins with carbohydrate antigens based on ab initio QM/MM combined with MD-FEP simulations. The present result clearly shows that the binding geometries of complex carbohydrate antigen are determined not by one single, rigid carbohydrate structure, but rather by the sum of averaged conformations mapped onto the minimum free energy region of QM/MM 2D-FES.

Electronic Absorption and MCD Spectra for Pd(AuPPh(3))(8)(2+), Pt(AuPPh(3))(8)(2+), and Related Platinum-Centered Gold Cluster Complexes.

PubMed

Adrowski, Michael J.; Mason, W. Roy

1997-03-26

Electronic absorption and 7.0 T magnetic circular dichroism (MCD) spectra in the UV-vis region, 1.6 to approximately 4.0 &mgr;m(-)(1) (1 &mgr;m(-)(1) = 10(4) cm(-)(1)) are reported for [Pd(AuPPh(3))(8)](NO(3))(2) and [Pt(AuPPh(3))(8)](NO(3))(2) in acetonitrile solutions at room temperature. The MCD spectra are better resolved than the absorption spectra and consist of both A and B terms. The spectra are interpreted in terms of D(4)(d)() skeletal geometry and MO's that are approximated by 5s and 6s orbitals for Pd and Pt/Au atoms, respectively. The lowest energy excited configurations and states are attributed to intraframework (IF) Au(8)(2+) transitions. Evidence is also presented for Pt 5d --> Au 6s transitions in the MCD spectra for Pt(AuPPh(3))(8)(2+). Acetonitrile solution absorption and MCD spectra for the related Pt-centered cluster complexes [Pt(CO)(AuPPh(3))(8)](NO(3))(2), [Pt(AuP(p-tolyl)(3))(8)](NO(3))(2), [Pt(CuCl)(AuPPh(3))(8)](NO(3))(2), [Pt(AgNO(3))(AuPPh(3))(8)](NO(3))(2), [Pt(Hg)(2)(AuPPh(3))(8)](NO(3))(2), [Pt(HgCl)(2)(AuPPh(3))(8)](BF(4))(2), and [Pt(HgNO(3))(2)(AuPPh(3))(8)](BF(4))(2) are also reported and interpreted within the context of the model developed for the M(AuPPh(3))(8)(2+) complexes.

An unusual stable mononuclear Mn(III) bis-terpyridine complex exhibiting Jahn-Teller compression: electrochemical synthesis, physical characterisation and theoretical study.

PubMed

Romain, Sophie; Duboc, Carole; Neese, Frank; Rivière, Eric; Hanton, Lyall R; Blackman, Allan G; Philouze, Christian; Leprêtre, Jean-Claude; Deronzier, Alain; Collomb, Marie-Noëlle

2009-01-01

The mononuclear manganese bis-terpyridine complex [Mn(tolyl-terpy)(2)](X)(3) (1(X)(3); X=BF(4), ClO(4), PF(6); tolyl-terpy=4'-(4-methylphenyl)-2,2':6',2"-terpyridine), containing Mn in the unusual +III oxidation state, has been isolated and characterised. The 1(3+) ion is a rare example of a mononuclear Mn(III) complex stabilised solely by neutral N ligands. Complex 1(3+) is obtained by electrochemical oxidation of the corresponding Mn(II) compound 1(2+) in anhydrous acetonitrile. Under these conditions the cyclic voltammogram of 1(2+) exhibits not only the well-known Mn(II)/Mn(III) oxidation at E(1/2)=+0.91 V versus Ag/Ag(+) (+1.21 V vs. SCE) but also a second metal-based oxidation process corresponding to Mn(III)/Mn(IV) at E(1/2)=+1.63 V (+1.93 V vs. SCE). Single crystals of 1(PF(6))(3)2 CH(3)CN were obtained by an electrocrystallisation procedure. X-ray analysis unambiguously revealed its tetragonally compressed octahedral geometry and high-spin character. The electronic properties of 1(3+) were investigated in detail by magnetic measurements and theoretical calculations, from which a D value of +4.82 cm(-1) was precisely determined. Density functional and complete active space self consistent field ab initio calculations both correctly predict a positive sign of D, in agreement with the compressed tetragonal distortion observed in the X-ray structure of 1(PF(6))(3)2 CH(3)CN. The different contributions to D were calculated, and the results show that 1) the spin-orbit coupling part (+2.593 cm(-1)) is predominant compared to the spin-spin interaction (+1.075 cm(-1)) and 2) the excited triplet states make the dominant contribution to the total D value.

Electronic Structure and Bonding in Transition Metal Inorganic and Organometallic Complexes: New Basis Sets, Linear Semibridging Carbonyls and Thiocarbonyls, and Oxidative Addition of Molecular Hydrogen to Square - Iridium Complexes.

NASA Astrophysics Data System (ADS)

Sargent, Andrew Landman

Approximate molecular orbital and ab initio quantum chemical techniques are used to investigate the electronic structure, bonding and reactivity of several transition metal inorganic and organometallic complexes. Modest-sized basis sets are developed for the second-row transition metal atoms and are designed for use in geometry optimizations of inorganic and organometallic complexes incorporating these atoms. The basis sets produce optimized equilibrium geometries which are slightly better than those produced with standard 3-21G basis sets, and which are significantly better than those produced with effective core potential basis sets. Linear semibridging carbonyl ligands in heterobimetallic complexes which contain a coordinatively unsaturated late transition metal center are found to accept electron density from, rather than donate electron density to, these centers. Only when the secondary metal center is a coordinatively unsaturated early transition metal center does the semibridging ligand donate electron density to this center. Large holes in the d shell around the metal center are more prominent and prevalent in early than in late transition metal centers, and the importance of filling in these holes outweighs the importance of mitigating the charge imbalance due to the dative metal-metal interaction. Semibridging thiocarbonyl ligands are more effective donors of electron density than the carbonyl ligands since the occupied donor orbitals of pi symmetry are higher in energy. The stereoselectivity of H_2 addition to d^8 square-planar transition metal complexes is controlled by the interactions between the ligands in the plane of addition and the concentrations of electronic charge around the metal center as the complex evolves from a four-coordinate to a six-coordinate species. Electron -withdrawing ligands help stabilize the five-coordinate species while strong electron donor ligands contribute only to the destabilizing repulsive interactions. The relative thermodynamic stabilities of the final complexes can be predicted based on the relative orientations of the strongest sigma-donor ligands.

Ruthenium(II) bipyridine complexes bearing new keto-enol azoimine ligands: synthesis, structure, electrochemistry and DFT calculations.

PubMed

Al-Noaimi, Mousa; Awwadi, Firas F; Mansi, Ahmad; Abdel-Rahman, Obadah S; Hammoudeh, Ayman; Warad, Ismail

2015-01-25

The novel azoimine ligand, Ph-NH-N=C(COCH3)-NHPh(C≡CH) (H2L), was synthesized and its molecular structure was determined by X-ray crystallography. Catalytic hydration of the terminal acetylene of H2L in the presence of RuCl3·3H2O in ethanol at reflux temperature yielded a ketone (L1=Ph-N=N-C(COCH3)=N-Ph(COCH3) and an enol (L2=Ph-N=N-C(COCH3)=N-PhC(OH)=CH2) by Markovnikov addition of water. Two mixed-ligand ruthenium complexes having general formula, trans-[Ru(bpy)(Y)Cl2] (1-2) (where Y=L1 (1) and Y=L2 (2), bpy is 2.2'-bipyrdine) were achieved by the stepwise addition of equimolar amounts of (H2L) and bpy ligands to RuCl3·3H2O in absolute ethanol. Theses complexes were characterized by elemental analyses and spectroscopic (IR, UV-Vis, and NMR (1D (1)H NMR, (13)C NMR, (DEPT-135), (DEPT-90), 2D (1)H-(1)H and (13)C-(1)H correlation (HMQC) spectroscopy)). The two complexes exhibit a quasi-reversible one electron Ru(II)/Ru(III) oxidation couple at 604 mV vs. ferrocene/ferrocenium (Cp2Fe(0/+)) couple along with one electron ligand reduction at -1010 mV. The crystal structure of complex 1 showed that the bidentate ligand L1 coordinates to Ru(II) by the azo- and imine-nitrogen donor atoms. The complex adopts a distorted trans octahedral coordination geometry of chloride ligands. The electronic spectra of 1 and 1+ in dichloromethane have been modeled by time-dependent density functional theory (TD-DFT). Copyright © 2014 Elsevier B.V. All rights reserved.

Structural and spectroscopic investigation of the N-methylformamide-water (NMF···3H2O) complex

NASA Astrophysics Data System (ADS)

Hammami, F.; Ghalla, H.; Chebaane, A.; Nasr, S.

2015-01-01

In this work, theoretical studies on the structure, molecular properties, hydrogen bonding, and vibrational spectra of the N-methylformamide-water (NMF...3H2O) complex will be presented. The molecular geometry was optimised by using Hartree-Fock (HF), second Møller-Plesset (MP2), and density functional theory methods with different basis sets. The harmonic vibrational frequencies are computed by using the B3LYP method with 6-311++G(d,p) as a basis set and then scaled with a suitable scale factor to yield good coherence with the observed values. The temperature dependence of various thermodynamic functions (heat capacity, entropy, and enthalpy changes) was also studied. A detailed analysis of the nature of the hydrogen bonding, using natural bond orbital (NBO) and topological atoms in molecules theory, has been reported.

Improving the strength of additively manufactured objects via modified interior structure

NASA Astrophysics Data System (ADS)

Al, Can Mert; Yaman, Ulas

2017-10-01

Additive manufacturing (AM), in other words 3D printing, is becoming more common because of its crucial advantages such as geometric complexity, functional interior structures, etc. over traditional manufacturing methods. Especially, Fused Filament Fabrication (FFF) 3D printing technology is frequently used because of the fact that desktop variants of these types of printers are highly appropriate for different fields and are improving rapidly. In spite of the fact that there are significant advantages of AM, the strength of the parts fabricated with AM is still a major problem especially when plastic materials, such as Acrylonitrile butadiene styrene (ABS), Polylactic acid (PLA), Nylon, etc., are utilized. In this study, an alternative method is proposed in which the strength of AM fabricated parts is improved employing direct slicing approach. Traditional Computer Aided Manufacturing (CAM) software of 3D printers takes only the geometry as an input in triangular mesh form (stereolithography, STL file) generated by Computer Aided Design software. This file format includes data only about the outer boundaries of the geometry. Interior of the artifacts are manufactured with homogeneous infill patterns, such as diagonal, honeycomb, linear, etc. according to the paths generated in CAM software. The developed method within this study provides a way to fabricate parts with heterogeneous infill patterns by utilizing the stress field data obtained from a Finite Element Analysis software, such as ABAQUS. According to the performed tensile tests, the strength of the test specimen is improved by about 45% compared to the conventional way of 3D printing.

Annular beam shaping system for advanced 3D laser brazing

NASA Astrophysics Data System (ADS)

Pütsch, Oliver; Stollenwerk, Jochen; Kogel-Hollacher, Markus; Traub, Martin

2012-10-01

As laser brazing benefits from advantages such as smooth joints and small heat-affected zones, it has become established as a joining technology that is widely used in the automotive industry. With the processing of complex-shaped geometries, recent developed brazing heads suffer, however, from the need for continuous reorientation of the optical system and/or limited accessibility due to lateral wire feeding. This motivates the development of a laser brazing head with coaxial wire feeding and enhanced functionality. An optical system is designed that allows to generate an annular intensity distribution in the working zone. The utilization of complex optical components avoids obscuration of the optical path by the wire feeding. The new design overcomes the disadvantages of the state-of-the-art brazing heads with lateral wire feeding and benefits from the independence of direction while processing complex geometries. To increase the robustness of the brazing process, the beam path also includes a seam tracking system, leading to a more challenging design of the whole optical train. This paper mainly discusses the concept and the optical design of the coaxial brazing head, and also presents the results obtained with a prototype and selected application results.

Free and open-source automated 3-D microscope.

PubMed

Wijnen, Bas; Petersen, Emily E; Hunt, Emily J; Pearce, Joshua M

2016-11-01

Open-source technology not only has facilitated the expansion of the greater research community, but by lowering costs it has encouraged innovation and customizable design. The field of automated microscopy has continued to be a challenge in accessibility due the expense and inflexible, noninterchangeable stages. This paper presents a low-cost, open-source microscope 3-D stage. A RepRap 3-D printer was converted to an optical microscope equipped with a customized, 3-D printed holder for a USB microscope. Precision measurements were determined to have an average error of 10 μm at the maximum speed and 27 μm at the minimum recorded speed. Accuracy tests yielded an error of 0.15%. The machine is a true 3-D stage and thus able to operate with USB microscopes or conventional desktop microscopes. It is larger than all commercial alternatives, and is thus capable of high-depth images over unprecedented areas and complex geometries. The repeatability is below 2-D microscope stages, but testing shows that it is adequate for the majority of scientific applications. The open-source microscope stage costs less than 3-9% of the closest proprietary commercial stages. This extreme affordability vastly improves accessibility for 3-D microscopy throughout the world. © 2016 The Authors Journal of Microscopy © 2016 Royal Microscopical Society.

Phononic Band Gaps in 2D Quadratic and 3D Cubic Cellular Structures

PubMed Central

Warmuth, Franziska; Körner, Carolin

2015-01-01

The static and dynamic mechanical behaviour of cellular materials can be designed by the architecture of the underlying unit cell. In this paper, the phononic band structure of 2D and 3D cellular structures is investigated. It is shown how the geometry of the unit cell influences the band structure and eventually leads to full band gaps. The mechanism leading to full band gaps is elucidated. Based on this knowledge, a 3D cellular structure with a broad full band gap is identified. Furthermore, the dependence of the width of the gap on the geometry parameters of the unit cell is presented. PMID:28793713

Phononic Band Gaps in 2D Quadratic and 3D Cubic Cellular Structures.

PubMed

Warmuth, Franziska; Körner, Carolin

2015-12-02

The static and dynamic mechanical behaviour of cellular materials can be designed by the architecture of the underlying unit cell. In this paper, the phononic band structure of 2D and 3D cellular structures is investigated. It is shown how the geometry of the unit cell influences the band structure and eventually leads to full band gaps. The mechanism leading to full band gaps is elucidated. Based on this knowledge, a 3D cellular structure with a broad full band gap is identified. Furthermore, the dependence of the width of the gap on the geometry parameters of the unit cell is presented.

A new method for 3D thinning of hybrid shaped porous media using artificial intelligence. Application to trabecular bone.

PubMed

Jennane, Rachid; Aufort, Gabriel; Benhamou, Claude Laurent; Ceylan, Murat; Ozbay, Yüksel; Ucan, Osman Nuri

2012-04-01

Curve and surface thinning are widely-used skeletonization techniques for modeling objects in three dimensions. In the case of disordered porous media analysis, however, neither is really efficient since the internal geometry of the object is usually composed of both rod and plate shapes. This paper presents an alternative to compute a hybrid shape-dependent skeleton and its application to porous media. The resulting skeleton combines 2D surfaces and 1D curves to represent respectively the plate-shaped and rod-shaped parts of the object. For this purpose, a new technique based on neural networks is proposed: cascade combinations of complex wavelet transform (CWT) and complex-valued artificial neural network (CVANN). The ability of the skeleton to characterize hybrid shaped porous media is demonstrated on a trabecular bone sample. Results show that the proposed method achieves high accuracy rates about 99.78%-99.97%. Especially, CWT (2nd level)-CVANN structure converges to optimum results as high accuracy rate-minimum time consumption.

Statistical assessment of normal mitral annular geometry using automated three-dimensional echocardiographic analysis.

PubMed

Pouch, Alison M; Vergnat, Mathieu; McGarvey, Jeremy R; Ferrari, Giovanni; Jackson, Benjamin M; Sehgal, Chandra M; Yushkevich, Paul A; Gorman, Robert C; Gorman, Joseph H

2014-01-01

The basis of mitral annuloplasty ring design has progressed from qualitative surgical intuition to experimental and theoretical analysis of annular geometry with quantitative imaging techniques. In this work, we present an automated three-dimensional (3D) echocardiographic image analysis method that can be used to statistically assess variability in normal mitral annular geometry to support advancement in annuloplasty ring design. Three-dimensional patient-specific models of the mitral annulus were automatically generated from 3D echocardiographic images acquired from subjects with normal mitral valve structure and function. Geometric annular measurements including annular circumference, annular height, septolateral diameter, intercommissural width, and the annular height to intercommissural width ratio were automatically calculated. A mean 3D annular contour was computed, and principal component analysis was used to evaluate variability in normal annular shape. The following mean ± standard deviations were obtained from 3D echocardiographic image analysis: annular circumference, 107.0 ± 14.6 mm; annular height, 7.6 ± 2.8 mm; septolateral diameter, 28.5 ± 3.7 mm; intercommissural width, 33.0 ± 5.3 mm; and annular height to intercommissural width ratio, 22.7% ± 6.9%. Principal component analysis indicated that shape variability was primarily related to overall annular size, with more subtle variation in the skewness and height of the anterior annular peak, independent of annular diameter. Patient-specific 3D echocardiographic-based modeling of the human mitral valve enables statistical analysis of physiologically normal mitral annular geometry. The tool can potentially lead to the development of a new generation of annuloplasty rings that restore the diseased mitral valve annulus back to a truly normal geometry. Copyright © 2014 The Society of Thoracic Surgeons. Published by Elsevier Inc. All rights reserved.

WE-H-BRA-04: Biological Geometries for the Monte Carlo Simulation Toolkit TOPASNBio

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

McNamara, A; Held, K; Paganetti, H

2016-06-15

Purpose: New advances in radiation therapy are most likely to come from the complex interface of physics, chemistry and biology. Computational simulations offer a powerful tool for quantitatively investigating radiation interactions with biological tissue and can thus help bridge the gap between physics and biology. The aim of TOPAS-nBio is to provide a comprehensive tool to generate advanced radiobiology simulations. Methods: TOPAS wraps and extends the Geant4 Monte Carlo (MC) simulation toolkit. TOPAS-nBio is an extension to TOPAS which utilizes the physics processes in Geant4-DNA to model biological damage from very low energy secondary electrons. Specialized cell, organelle and molecularmore » geometries were designed for the toolkit. Results: TOPAS-nBio gives the user the capability of simulating biological geometries, ranging from the micron-scale (e.g. cells and organelles) to complex nano-scale geometries (e.g. DNA and proteins). The user interacts with TOPAS-nBio through easy-to-use input parameter files. For example, in a simple cell simulation the user can specify the cell type and size as well as the type, number and size of included organelles. For more detailed nuclear simulations, the user can specify chromosome territories containing chromatin fiber loops, the later comprised of nucleosomes on a double helix. The chromatin fibers can be arranged in simple rigid geometries or within factual globules, mimicking realistic chromosome territories. TOPAS-nBio also provides users with the capability of reading protein data bank 3D structural files to simulate radiation damage to proteins or nucleic acids e.g. histones or RNA. TOPAS-nBio has been validated by comparing results to other track structure simulation software and published experimental measurements. Conclusion: TOPAS-nBio provides users with a comprehensive MC simulation tool for radiobiological simulations, giving users without advanced programming skills the ability to design and run complex simulations.« less

3D MR flow analysis in realistic rapid-prototyping model systems of the thoracic aorta: comparison with in vivo data and computational fluid dynamics in identical vessel geometries.

PubMed

Canstein, C; Cachot, P; Faust, A; Stalder, A F; Bock, J; Frydrychowicz, A; Küffer, J; Hennig, J; Markl, M

2008-03-01

The knowledge of local vascular anatomy and function in the human body is of high interest for the diagnosis and treatment of cardiovascular disease. A comprehensive analysis of the hemodynamics in the thoracic aorta is presented based on the integration of flow-sensitive 4D MRI with state-of-the-art rapid prototyping technology and computational fluid dynamics (CFD). Rapid prototyping was used to transform aortic geometries as measured by contrast-enhanced MR angiography into realistic vascular models with large anatomical coverage. Integration into a flow circuit with patient-specific pulsatile in-flow conditions and application of flow-sensitive 4D MRI permitted detailed analysis of local and global 3D flow dynamics in a realistic vascular geometry. Visualization of characteristic 3D flow patterns and quantitative comparisons of the in vitro experiments with in vivo data and CFD simulations in identical vascular geometries were performed to evaluate the accuracy of vascular model systems. The results indicate the potential of such patient-specific model systems for detailed experimental simulation of realistic vascular hemodynamics. Further studies are warranted to examine the influence of refined boundary conditions of the human circulatory system such as fluid-wall interaction and their effect on normal and pathological blood flow characteristics associated with vascular geometry. (c) 2008 Wiley-Liss, Inc.

Image-based 3D reconstruction and virtual environmental walk-through

NASA Astrophysics Data System (ADS)

Sun, Jifeng; Fang, Lixiong; Luo, Ying

2001-09-01

We present a 3D reconstruction method, which combines geometry-based modeling, image-based modeling and rendering techniques. The first component is an interactive geometry modeling method which recovery of the basic geometry of the photographed scene. The second component is model-based stereo algorithm. We discus the image processing problems and algorithms of walking through in virtual space, then designs and implement a high performance multi-thread wandering algorithm. The applications range from architectural planning and archaeological reconstruction to virtual environments and cinematic special effects.

Oxidation Chemistry of Inorganic Benzene Complexes.

PubMed

Fleischmann, Martin; Dielmann, Fabian; Balázs, Gábor; Scheer, Manfred

2016-10-17

The oxidation of the 28 VE cyclo-E 6 triple-decker complexes [(Cp R Mo) 2 (μ,η 6 :η 6 -E 6 )] (E=P, Cp R =Cp(2 a), Cp*(2 b), Cp Bn (2 c)=C 5 (CH 2 Ph) 5 ; E=As, Cp R =Cp*(3)) by Cu + or Ag + leads to cationic 27 VE complexes that retain their general triple-decker geometry in the solid state. The obtained products have been characterized by cyclic voltammetry (CV), EPR, Evans NMR, multinuclear NMR spectroscopy, MS, and structural analysis by single-crystal X-ray diffraction. The cyclo-E 6 middle decks of the oxidized complexes are distorted to a quinoid (2 a) or bisallylic (2 b, 2 c, 3) geometry. DFT calculations of 2 a, 2 b, and 3 persistently result in the bisallylic distortion as the minimum geometry and show that the oxidation leads to a depopulation of the σ-system of the cyclo-E 6 ligands in 2 a-3. Among the starting complexes, 2 c is reported for the first time including its preparation and full characterization. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Novel mixed ligand complexes of bioactive Schiff base (E)-4-(phenyl (phenylimino) methyl) benzene-1,3-diol and 2-aminophenol/2-aminobenzoic acid: Synthesis, spectral characterization, antimicrobial and nuclease studies

NASA Astrophysics Data System (ADS)

Subbaraj, P.; Ramu, A.; Raman, N.; Dharmaraja, J.

2014-01-01

A novel bidentate Schiff base ligand has been synthesized using 2,4-dihydroxybenzophenone and aniline. Its mixed ligand complexes of MAB type [M = Mn(II), Co(II), Ni(II), Cu(II) and Zn(II); HA = Schiff base and B = 2-aminophenol/2-aminobenzoic acid] have been synthesized and characterized on the basis of spectral data UV-Vis, IR, 1H NMR, FAB-Mass, EPR, SEM and magnetic studies. All the complexes were soluble in DMF and DMSO. Elemental analysis and molar conductance values indicate that the complexes are non-electrolytes. HA binds with M(II) ions through azomethine and deprotonated phenolic group and B binds through the primary amine group and deprotonated phenolic/carboxylic groups. Using FAB-Mass the cleavage pattern of the ligand (HA) has been established. All the complexes adopt octahedral geometry around the metal ions. It has been confirmed with the help of UV-Vis, IR, 1H NMR and FAB-Mass spectral data. DNA binding activities of the complexes 1d and 2d are studied by UV-Vis spectroscopy and cleavage studies of Schiff base ligand and its complexes 1d and 2d have been by agarose gel electrophoresis method. In vitro biological activities of the free ligand (HA) and their metal complexes (1a-1e and 2a-2e) were screened against few bacteria, Escherichia coli, Staphylococcus saphyphiticus, Staphylococcus aureus, Pseudomonas aeruginosa and fungi Aspergillus niger, Enterobacter species, Candida albicans by well diffusion technique.

Nanoparticle transport and delivery in a heterogeneous pulmonary vasculature.

PubMed

Sohrabi, Salman; Wang, Shunqiang; Tan, Jifu; Xu, Jiang; Yang, Jie; Liu, Yaling

2017-01-04

Quantitative understanding of nanoparticles delivery in a complex vascular networks is very challenging because it involves interplay of transport, hydrodynamic force, and multivalent interactions across different scales. Heterogeneous pulmonary network includes up to 16 generations of vessels in its arterial tree. Modeling the complete pulmonary vascular system in 3D is computationally unrealistic. To save computational cost, a model reconstructed from MRI scanned images is cut into an arbitrary pathway consisting of the upper 4-generations. The remaining generations are represented by an artificially rebuilt pathway. Physiological data such as branch information and connectivity matrix are used for geometry reconstruction. A lumped model is used to model the flow resistance of the branches that are cut off from the truncated pathway. Moreover, since the nanoparticle binding process is stochastic in nature, a binding probability function is used to simplify the carrier attachment and detachment processes. The stitched realistic and artificial geometries coupled with the lumped model at the unresolved outlets are used to resolve the flow field within the truncated arterial tree. Then, the biodistribution of 200nm, 700nm and 2µm particles at different vessel generations is studied. At the end, 0.2-0.5% nanocarrier deposition is predicted during one time passage of drug carriers through pulmonary vascular tree. Our truncated approach enabled us to efficiently model hemodynamics and accordingly particle distribution in a complex 3D vasculature providing a simple, yet efficient predictive tool to study drug delivery at organ level. Copyright © 2016 Elsevier Ltd. All rights reserved.

Effects of molecular geometry on the properties of compressed diamondoid crystals

DOE PAGES

Yang, Fan; Lin, Yu; Baldini, Maria; ...

2016-11-01

Diamondoids are an intriguing group of carbon-based nanomaterials, which combine desired properties of inorganic nanomaterials and small hydrocarbon molecules with atomic-level uniformity. In this Letter, we report the first comparative study on the effect of pressure on a series of diamondoid crystals with systematically varying molecular geometries and shapes, including zero-dimensional (0D) adamantane; one-dimensional (1D) diamantane, [121]tetramantane, [123]tetramantane, and [1212]pentamantane; two-dimensional (2D) [12312]hexamantane; and three-dimensional (3D) triamantane and [1(2,3)4]pentamantane. We find the bulk moduli of these diamondoid crystals are strongly dependent on the diamondoids’ molecular geometry with 3D [1(2,3)4]pentamantane being the least compressible and 0D adamantane being the most compressible.more » These diamondoid crystals possess excellent structural rigidity and are able to sustain large volume deformation without structural failure even after repetitive pressure loading cycles. These properties are desirable for constructing cushioning devices. Furthermore, we also demonstrate that lower diamondoids outperform the conventional cushioning materials in both the working pressure range and energy absorption density.« less

SPECT3D - A multi-dimensional collisional-radiative code for generating diagnostic signatures based on hydrodynamics and PIC simulation output

NASA Astrophysics Data System (ADS)

MacFarlane, J. J.; Golovkin, I. E.; Wang, P.; Woodruff, P. R.; Pereyra, N. A.

2007-05-01

SPECT3D is a multi-dimensional collisional-radiative code used to post-process the output from radiation-hydrodynamics (RH) and particle-in-cell (PIC) codes to generate diagnostic signatures (e.g. images, spectra) that can be compared directly with experimental measurements. This ability to post-process simulation code output plays a pivotal role in assessing the reliability of RH and PIC simulation codes and their physics models. SPECT3D has the capability to operate on plasmas in 1D, 2D, and 3D geometries. It computes a variety of diagnostic signatures that can be compared with experimental measurements, including: time-resolved and time-integrated spectra, space-resolved spectra and streaked spectra; filtered and monochromatic images; and X-ray diode signals. Simulated images and spectra can include the effects of backlighters, as well as the effects of instrumental broadening and time-gating. SPECT3D also includes a drilldown capability that shows where frequency-dependent radiation is emitted and absorbed as it propagates through the plasma towards the detector, thereby providing insights on where the radiation seen by a detector originates within the plasma. SPECT3D has the capability to model a variety of complex atomic and radiative processes that affect the radiation seen by imaging and spectral detectors in high energy density physics (HEDP) experiments. LTE (local thermodynamic equilibrium) or non-LTE atomic level populations can be computed for plasmas. Photoabsorption rates can be computed using either escape probability models or, for selected 1D and 2D geometries, multi-angle radiative transfer models. The effects of non-thermal (i.e. non-Maxwellian) electron distributions can also be included. To study the influence of energetic particles on spectra and images recorded in intense short-pulse laser experiments, the effects of both relativistic electrons and energetic proton beams can be simulated. SPECT3D is a user-friendly software package that runs on Windows, Linux, and Mac platforms. A parallel version of SPECT3D is supported for Linux clusters for large-scale calculations. We will discuss the major features of SPECT3D, and present example results from simulations and comparisons with experimental data.

Three-Dimensional Printing of Bisphenol A-Free Polycarbonates.

PubMed

Zhu, Wei; Pyo, Sang-Hyun; Wang, Pengrui; You, Shangting; Yu, Claire; Alido, Jeffrey; Liu, Justin; Leong, Yew; Chen, Shaochen

2018-02-14

Polycarbonates are widely used in food packages, drink bottles, and various healthcare products such as dental sealants and tooth coatings. However, bisphenol A (BPA) and phosgene used in the production of commercial polycarbonates pose major concerns to public health safety. Here, we report a green pathway to prepare BPA-free polycarbonates (BFPs) by thermal ring-opening polymerization and photopolymerization. Polycarbonates prepared from two cyclic carbonates in different mole ratios demonstrated tunable mechanical stiffness, excellent thermal stability, and high optical transparency. Three-dimensional (3D) printing of the new BFPs was demonstrated using a two-photon laser direct writing system and a rapid 3D optical projection printer to produce structures possessing complex high-resolution geometries. Seeded C3H10T1/2 cells also showed over 95% viability with potential applications in biological studies. By combining biocompatible BFPs with 3D printing, novel safe and high-performance biomedical devices and healthcare products could be developed with broad long-term benefits to society.

Controls on shallow landslide initiation: Diverse hydrologic pathways, 3D failure geometries, and unsaturated soil suctions

NASA Astrophysics Data System (ADS)

Reid, Mark; Iverson, Richard; Brien, Dianne; Iverson, Neal; LaHusen, Richard; Logan, Matthew

2017-04-01

Shallow landslides and ensuing debris flows are a common hazard worldwide, yet forecasting their initiation at a specific site is challenging. These challenges arise, in part, from diverse near-surface hydrologic pathways under different wetting conditions, 3D failure geometries, and the effects of suction in partially saturated soils. Simplistic hydrologic models typically used for regional hazard assessment disregard these complexities. As an alterative to field studies where the effects of these governing factors can be difficult to isolate, we used the USGS debris-flow flume to conduct controlled, field-scale landslide initiation experiments. Using overhead sprinklers or groundwater injectors on the flume bed, we triggered failures using three different wetting conditions: groundwater inflow from below, prolonged moderate-intensity precipitation, and bursts of high-intensity precipitation. Failures occurred in 6 m3 (0.65-m thick and 2-m wide) prisms of loamy sand on a 31° slope; these field-scale failures enabled realistic incorporation of nonlinear scale-dependent effects such as soil suction. During the experiments, we monitored soil deformation, variably saturated pore pressures, and moisture changes using ˜50 sensors sampling at 20 Hz. From ancillary laboratory tests, we determined shear strength, saturated hydraulic conductivities, and unsaturated moisture retention characteristics. The three different wetting conditions noted above led to different hydrologic pathways and influenced instrumental responses and failure timing. During groundwater injection, pore-water pressures increased from the bed of the flume upwards into the sediment, whereas prolonged moderate infiltration wet the sediment from the ground surface downward. In both cases, pore pressures acting on the impending failure surface slowly rose until abrupt failure. In contrast, a burst of intense sprinkling caused rapid failure without precursory development of widespread positive pore pressures. Using coupled 2D variably saturated groundwater flow modeling and 3D limit-equilibrium analyses, we simulated the observed hydrologic behaviors and the time evolution of changes in factors of safety. Our measured parameters successfully reproduced pore pressure observations without calibration. We also quantified the mechanical effects of 3D geometry and unsaturated soil suction on stability. Although suction effects appreciably increased the stability of drier sediment, they were dampened (to <10% increase) in wetted sediment. 3D geometry effects from the lateral margins consistently increased factors of safety by >20% in wet or dry sediment. Importantly, both 3D and suction effects enabled more accurate simulation of failure times. Without these effects, failure timing and/or back-calculated shear strengths would be markedly incorrect. Our results indicate that simplistic models could not consistently predict the timing of slope failure given diverse hydrologic pathways. Moreover, high frequency monitoring (with sampling periods < ˜60 s) would be required to measure and interpret the effects of rapid hydrologic triggers, such as intense rain bursts.

Recent developments in multi-layer flat knitting technology for waste free production of complex shaped 3D-reinforcing structures for composites

NASA Astrophysics Data System (ADS)

Trümper, W.; Lin, H.; Callin, T.; Bollengier, Q.; Cherif, C.; Krzywinski, S.

2016-07-01

Constantly increasing prices for raw materials and energy as well as the current discourse on the reduction of CO2-emissions places a special emphasis on the advantages of lightweight constructions and its resource conserving production methods. Fibre-reinforced composites are already seeing a number of applications in automobile, energy and mechanical engineering. Future applications within the named areas require greater material and energy efficiency and therefore manufacturing methods for textile preforms and lightweight constructions enabling an optimal arrangement of the reinforcing fibres while in the same time limiting waste to a minimum. One manufacturing method for textile reinforced preforms fulfilling quite many of the named requirements is the multilayer weft knitting technology. Multilayer weft knitted fabrics containing straight reinforcing yarns at least in two directions. The arrangement of these yarns is fixed by the loop yarn. Used yarn material in each knitting row is adaptable e. g. according to the load requirements or for the local integration of sensors. Draping properties of these fabrics can be varied within a great range and through this enabling draping of very complex shaped 3D-preforms without wrinkles from just one uncut fabric. The latest developments at ITM are concentrating on the development of a full production chain considering the 3D-CAD geometry, the load analysis, the generation of machine control programs as well as the development of technology and machines to enable the manufacturing of innovative net shape 3D-multilayer weft knitted fabrics such as complex shaped spacer fabrics and tubular fabrics with biaxial reinforcement.

Assessment and Mitigation of Radiation, EMP, Debris & Shrapnel Impacts at Megajoule-Class Laser Facilities

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

Eder, D C; Anderson, R W; Bailey, D S

2009-10-05

The generation of neutron/gamma radiation, electromagnetic pulses (EMP), debris and shrapnel at mega-Joule class laser facilities (NIF and LMJ) impacts experiments conducted at these facilities. The complex 3D numerical codes used to assess these impacts range from an established code that required minor modifications (MCNP - calculates neutron and gamma radiation levels in complex geometries), through a code that required significant modifications to treat new phenomena (EMSolve - calculates EMP from electrons escaping from laser targets), to a new code, ALE-AMR, that is being developed through a joint collaboration between LLNL, CEA, and UC (UCSD, UCLA, and LBL) for debrismore » and shrapnel modelling.« less

Simplified versus geometrically accurate models of forefoot anatomy to predict plantar pressures: A finite element study.

PubMed

Telfer, Scott; Erdemir, Ahmet; Woodburn, James; Cavanagh, Peter R

2016-01-25

Integration of patient-specific biomechanical measurements into the design of therapeutic footwear has been shown to improve clinical outcomes in patients with diabetic foot disease. The addition of numerical simulations intended to optimise intervention design may help to build on these advances, however at present the time and labour required to generate and run personalised models of foot anatomy restrict their routine clinical utility. In this study we developed second-generation personalised simple finite element (FE) models of the forefoot with varying geometric fidelities. Plantar pressure predictions from barefoot, shod, and shod with insole simulations using simplified models were compared to those obtained from CT-based FE models incorporating more detailed representations of bone and tissue geometry. A simplified model including representations of metatarsals based on simple geometric shapes, embedded within a contoured soft tissue block with outer geometry acquired from a 3D surface scan was found to provide pressure predictions closest to the more complex model, with mean differences of 13.3kPa (SD 13.4), 12.52kPa (SD 11.9) and 9.6kPa (SD 9.3) for barefoot, shod, and insole conditions respectively. The simplified model design could be produced in <1h compared to >3h in the case of the more detailed model, and solved on average 24% faster. FE models of the forefoot based on simplified geometric representations of the metatarsal bones and soft tissue surface geometry from 3D surface scans may potentially provide a simulation approach with improved clinical utility, however further validity testing around a range of therapeutic footwear types is required. Copyright © 2015 Elsevier Ltd. All rights reserved.

Airframe Icing Research Gaps: NASA Perspective

NASA Technical Reports Server (NTRS)

Potapczuk, Mark

2009-01-01

qCurrent Airframe Icing Technology Gaps: Development of a full 3D ice accretion simulation model. Development of an improved simulation model for SLD conditions. CFD modeling of stall behavior for ice-contaminated wings/tails. Computational methods for simulation of stability and control parameters. Analysis of thermal ice protection system performance. Quantification of 3D ice shape geometric characteristics Development of accurate ground-based simulation of SLD conditions. Development of scaling methods for SLD conditions. Development of advanced diagnostic techniques for assessment of tunnel cloud conditions. Identification of critical ice shapes for aerodynamic performance degradation. Aerodynamic scaling issues associated with testing scale model ice shape geometries. Development of altitude scaling methods for thermal ice protections systems. Development of accurate parameter identification methods. Measurement of stability and control parameters for an ice-contaminated swept wing aircraft. Creation of control law modifications to prevent loss of control during icing encounters. 3D ice shape geometries. Collection efficiency data for ice shape geometries. SLD ice shape data, in-flight and ground-based, for simulation verification. Aerodynamic performance data for 3D geometries and various icing conditions. Stability and control parameter data for iced aircraft configurations. Thermal ice protection system data for simulation validation.

Bridging the Gap: From 2D Cell Culture to 3D Microengineered Extracellular Matrices.

PubMed

Li, Yanfen; Kilian, Kristopher A

2015-12-30

Historically the culture of mammalian cells in the laboratory has been performed on planar substrates with media cocktails that are optimized to maintain phenotype. However, it is becoming increasingly clear that much of biology discerned from 2D studies does not translate well to the 3D microenvironment. Over the last several decades, 2D and 3D microengineering approaches have been developed that better recapitulate the complex architecture and properties of in vivo tissue. Inspired by the infrastructure of the microelectronics industry, lithographic patterning approaches have taken center stage because of the ease in which cell-sized features can be engineered on surfaces and within a broad range of biocompatible materials. Patterning and templating techniques enable precise control over extracellular matrix properties including: composition, mechanics, geometry, cell-cell contact, and diffusion. In this review article we explore how the field of engineered extracellular matrices has evolved with the development of new hydrogel chemistry and the maturation of micro- and nano- fabrication. Guided by the spatiotemporal regulation of cell state in developing tissues, techniques for micropatterning in 2D, pseudo-3D systems, and patterning within 3D hydrogels will be discussed in the context of translating the information gained from 2D systems to synthetic engineered 3D tissues. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Cyanide bridged hetero-metallic polymeric complexes: Syntheses, vibrational spectra, thermal analyses and crystal structures of complexes [M(1,2-dmi)2Ni(μ-CN)4]n (M = Zn(II) and Cd(II))

NASA Astrophysics Data System (ADS)

Kürkçüoğlu, Güneş Süheyla; Sayın, Elvan; Şahin, Onur

2015-12-01

Two cyanide bridged hetero-metallic complexes of general formula, [M(1,2-dmi)2Ni(μ-CN)4]n (1,2-dmi = 1,2-dimethylimidazole and M = Zn(II) or Cd(II)) have been synthesized and characterized by vibrational (FT-IR and Raman) spectroscopy, single crystal X-ray diffraction, thermal analyses and elemental analyses. The crystallographic analyses reveal that the complexes, [Zn(1,2-dmi)2Ni(μ-CN)4] (1) and [Cd(1,2-dmi)2Ni(μ-CN)4] (2), have polymeric 2D networks. In the complexes, four cyanide groups of [Ni(CN)4]2- coordinated to the adjacent M(II) ions and distorted octahedral geometries of complexes are completed by two nitrogen atoms of trans 1,2-dmi ligands. The structures of 1 and 2 are similar and linked via intermolecular hydrogen bonding, C-H⋯Ni interactions to give rise to 3D networks. Vibration assignments are given for all the observed bands and the spectral features also supported to the crystal structures of heteronuclear complexes. The FT-IR and Raman spectra of the complexes are very much consistent with the structural data presented.

The Use of Pro/Engineer CAD Software and Fishbowl Tool Kit in Ray-tracing Analysis

NASA Technical Reports Server (NTRS)

Nounu, Hatem N.; Kim, Myung-Hee Y.; Ponomarev, Artem L.; Cucinotta, Francis A.

2009-01-01

This document is designed as a manual for a user who wants to operate the Pro/ENGINEER (ProE) Wildfire 3.0 with the NASA Space Radiation Program's (SRP) custom-designed Toolkit, called 'Fishbowl', for the ray tracing of complex spacecraft geometries given by a ProE CAD model. The analysis of spacecraft geometry through ray tracing is a vital part in the calculation of health risks from space radiation. Space radiation poses severe risks of cancer, degenerative diseases and acute radiation sickness during long-term exploration missions, and shielding optimization is an important component in the application of radiation risk models. Ray tracing is a technique in which 3-dimensional (3D) vehicle geometry can be represented as the input for the space radiation transport code and subsequent risk calculations. In ray tracing a certain number of rays (on the order of 1000) are used to calculate the equivalent thickness, say of aluminum, of the spacecraft geometry seen at a point of interest called the dose point. The rays originate at the dose point and terminate at a homogenously distributed set of points lying on a sphere that circumscribes the spacecraft and that has its center at the dose point. The distance a ray traverses in each material is converted to aluminum or other user-selected equivalent thickness. Then all equivalent thicknesses are summed up for each ray. Since each ray points to a direction, the aluminum equivalent of each ray represents the shielding that the geometry provides to the dose point from that particular direction. This manual will first list for the user the contact information for help in installing ProE and Fishbowl in addition to notes on the platform support and system requirements information. Second, the document will show the user how to use the software to ray trace a Pro/E-designed 3-D assembly and will serve later as a reference for troubleshooting. The user is assumed to have previous knowledge of ProE and CAD modeling.

Reactive transport simulation via combination of a multiphase-capable transport code for unstructured meshes with a Gibbs energy minimization solver of geochemical equilibria

NASA Astrophysics Data System (ADS)

Fowler, S. J.; Driesner, T.; Hingerl, F. F.; Kulik, D. A.; Wagner, T.

2011-12-01

We apply a new, C++-based computational model for hydrothermal fluid-rock interaction and scale formation in geothermal reservoirs. The model couples the Complex System Modelling Platform (CSMP++) code for fluid flow in porous and fractured media (Matthai et al., 2007) with the Gibbs energy minimization numerical kernel GEMS3K of the GEM-Selektor (GEMS3) geochemical modelling package (Kulik et al., 2010) in a modular fashion. CSMP++ includes interfaces to commercial file formats, accommodating complex geometry construction using CAD (Rhinoceros) and meshing (ANSYS) software. The CSMP++ approach employs finite element-finite volume spatial discretization, implicit or explicit time discretization, and operator splitting. GEMS3K can calculate complex fluid-mineral equilibria based on a variety of equation of state and activity models. A selection of multi-electrolyte aqueous solution models, such as extended Debye-Huckel, Pitzer (Harvie et al., 1984), EUNIQUAC (Thomsen et al., 1996), and the new ELVIS model (Hingerl et al., this conference), makes it well-suited for application to a wide range of geothermal conditions. An advantage of the GEMS3K solver is simultaneous consideration of complex solid solutions (e.g., clay minerals), gases, fluids, and aqueous solutions. Each coupled simulation results in a thermodynamically-based description of the geochemical and physical state of a hydrothermal system evolving along a complex P-T-X path. The code design allows efficient, flexible incorporation of numerical and thermodynamic database improvements. We demonstrate the coupled code workflow and applicability to compositionally and physically complex natural systems relevant to enhanced geothermal systems, where temporally and spatially varying chemical interactions may take place within diverse lithologies of varying geometry. Engesgaard, P. & Kipp, K. L. (1992). Water Res. Res. 28: 2829-2843. Harvie, C. E.; Møller, N. & Weare, J. H. (1984). Geochim. Cosmochim. Acta 48: 723-751. Kulik, D. A., Wagner, T., Dmytrieva S. V, et al. (2010). GEM-Selektor home page, Paul Scherrer Institut. Available at http://gems.web.psi.ch. Matthäi, S. K., Geiger, S., Roberts, S. G., Paluszny, A., Belayneh, M., Burri, A., Mezentsev, A., Lu, H., Coumou, D., Driesner, T. & Heinrich C. A. (2007). Geol. Soc. London, Spec. Publ. 292: 405-429. Thomsen, K. Rasmussen, P. & Gani, R. (1996). Chem. Eng. Sci. 51: 3675-3683.

Two-photon polymerization for fabrication of biomedical devices

NASA Astrophysics Data System (ADS)

Ovsianikov, Aleksandr; Doraiswamy, Anand; Narayan, R.; Chichkov, B. N.

2007-01-01

Two-photon polymerization (2PP) is a novel technology which allows the fabrication of complex three-dimensional (3D) microstructures and nanostructures. The number of applications of this technology is rapidly increasing; it includes the fabrication of 3D photonic crystals [1-4], medical devices, and tissue scaffolds [5-6]. In this contribution, we discuss current applications of 2PP for microstructuring of biomedical devices used in drug delivery. While in general this sector is still dominated by oral administration of drugs, precise dosing, safety, and convenience are being addressed by transdermal drug delivery systems. Currently, main limitations arise from low permeability of the skin. As a result, only few types of pharmacological substances can be delivered in this manner [7]. Application of microneedle arrays, whose function is to help overcome the barrier presented by the epidermis layer of the skin, provides a very promising solution. Using 2PP we have fabricated arrays of hollow microneedles with different geometries. The effect of microneedle geometry on skin penetration is examined. Our results indicate that microneedles created using 2PP technique are suitable for in vivo use, and for integration with the next generation of MEMS- and NEMS-based drug delivery devices.

High resolution microscopy reveals the nuclear shape of budding yeast during cell cycle and in various biological states

PubMed Central

Kamgoue, Alain; Normand, Christophe; Léger-Silvestre, Isabelle; Mangeat, Thomas

2016-01-01

ABSTRACT How spatial organization of the genome depends on nuclear shape is unknown, mostly because accurate nuclear size and shape measurement is technically challenging. In large cell populations of the yeast Saccharomyces cerevisiae, we assessed the geometry (size and shape) of nuclei in three dimensions with a resolution of 30 nm. We improved an automated fluorescence localization method by implementing a post-acquisition correction of the spherical microscopic aberration along the z-axis, to detect the three dimensional (3D) positions of nuclear pore complexes (NPCs) in the nuclear envelope. Here, we used a method called NucQuant to accurately estimate the geometry of nuclei in 3D throughout the cell cycle. To increase the robustness of the statistics, we aggregated thousands of detected NPCs from a cell population in a single representation using the nucleolus or the spindle pole body (SPB) as references to align nuclei along the same axis. We could detect asymmetric changes of the nucleus associated with modification of nucleolar size. Stereotypical modification of the nucleus toward the nucleolus further confirmed the asymmetric properties of the nuclear envelope. PMID:27831493

Synthesis, structure and catalytic activities of nickel(II) complexes bearing N4 tetradentate Schiff base ligand

NASA Astrophysics Data System (ADS)

Sarkar, Saikat; Nag, Sanat Kumar; Chattopadhyay, Asoke Prasun; Dey, Kamalendu; Islam, Sk. Manirul; Sarkar, Avijit; Sarkar, Sougata

2018-05-01

Two new nickel(II) complexes [Ni(L)Cl2] (1) and [Ni(L)(NCS)2] (2) of a neutral tetradentate mono-condensed Schiff base ligand, 3-(2-(2-aminoethylamino)ethylimino)butan-2-one oxime (L) have been synthesized and characterized using different physicochemical techniques e.g. elemental analyses, spectroscopic (IR, Electronic, NMR) methods, conductivity and molecular measurements. The crystal structure of complex (2) has been determined by using single crystal X-ray diffraction method and it suggests a distorted octahedral geometry around nickel(II) having a NiN6 coordinating atmosphere. The non-coordinated Osbnd H group on the ligand L remain engaged in H-bonding interactions with the S end of the coordinated thiocyanate moiety. These H-bonding interactions lead to Osbnd S separations of 3.132 Å and play prominent role in crystal packing. It is observed that the mononuclear units are glued together with such Osbnd H…S interactions and finally results in an 1D supramolecular sheet-like arrangement. DFT/TDDFT based theoretical calculations were also performed on the ligand and the complexes aiming at the accomplishment of idea regarding their optimized geometry, electronic transitions and the molecular energy levels. Finally the catalytic behavior of the complexes for oxidation of styrene has also been carried out. A variety of reaction conditions like the effect of solvent, effect of temperature and time as well as the effect of ratio of substrate to oxidant were thoroughly studied to judge the catalytic efficiency of the Ni(II) coordination entity.

Computation of three-dimensional compressible boundary layers to fourth-order accuracy on wings and fuselages

NASA Technical Reports Server (NTRS)

Iyer, Venkit

1990-01-01

A solution method, fourth-order accurate in the body-normal direction and second-order accurate in the stream surface directions, to solve the compressible 3-D boundary layer equations is presented. The transformation used, the discretization details, and the solution procedure are described. Ten validation cases of varying complexity are presented and results of calculation given. The results range from subsonic flow to supersonic flow and involve 2-D or 3-D geometries. Applications to laminar flow past wing and fuselage-type bodies are discussed. An interface procedure is used to solve the surface Euler equations with the inviscid flow pressure field as the input to assure accurate boundary conditions at the boundary layer edge. Complete details of the computer program used and information necessary to run each of the test cases are given in the Appendix.

Utility of Lithium in Rare-Earth Metal Reduction Reactions to Form Nontraditional Ln2+ Complexes and Unusual [Li(2.2.2-cryptand)]1+ Cations.

PubMed

Huh, Daniel N; Darago, Lucy E; Ziller, Joseph W; Evans, William J

2018-02-19

The utility of lithium compared to other alkali metals in generating Ln 2+ rare-earth metal complexes via reduction of Ln 3+ precursors in reactions abbreviated as LnA 3 /M (Ln = rare-earth metal; A = anionic ligand; M = alkali metal) is described. Lithium reduction of Cp' 3 Ln (Cp' = C 5 H 4 SiMe 3 ; Ln = Y, Tb, Dy, Ho) under Ar in the presence of 2.2.2-cryptand (crypt) forms new examples of crystallographically characterizable Ln 2+ complexes of these metals, [Li(crypt)][Cp' 3 Ln]. In each complex, lithium is found in an N 2 O 4 donor atom coordination geometry that is unusual for the cryptand ligand. Magnetic susceptibility data on these new examples of nontraditional divalent lanthanide complexes are consistent with 4f n 5d 1 electronic configurations. The Dy and Ho complexes have exceptionally high single-ion magnetic moments, 11.35 and 11.67 μ B , respectively. Lithium reduction of Cp' 3 Y under N 2 at -35 °C forms the Y 2+ complex (Cp' 3 Y) 1- , which reduces dinitrogen upon warming to room temperature to generate the (N 2 ) 2- complex [Cp' 2 Y(THF)] 2 (μ-η 2 :η 2 -N 2 ). These results provide insight on the factors that lead to reduced dinitrogen complexes and/or stable divalent lanthanide complexes as a function of the specific reducing agent and conditions.

MorphoGraphX: A platform for quantifying morphogenesis in 4D

PubMed Central

Barbier de Reuille, Pierre; Routier-Kierzkowska, Anne-Lise; Kierzkowski, Daniel; Bassel, George W; Schüpbach, Thierry; Tauriello, Gerardo; Bajpai, Namrata; Strauss, Sören; Weber, Alain; Kiss, Annamaria; Burian, Agata; Hofhuis, Hugo; Sapala, Aleksandra; Lipowczan, Marcin; Heimlicher, Maria B; Robinson, Sarah; Bayer, Emmanuelle M; Basler, Konrad; Koumoutsakos, Petros; Roeder, Adrienne HK; Aegerter-Wilmsen, Tinri; Nakayama, Naomi; Tsiantis, Miltos; Hay, Angela; Kwiatkowska, Dorota; Xenarios, Ioannis; Kuhlemeier, Cris; Smith, Richard S

2015-01-01

Morphogenesis emerges from complex multiscale interactions between genetic and mechanical processes. To understand these processes, the evolution of cell shape, proliferation and gene expression must be quantified. This quantification is usually performed either in full 3D, which is computationally expensive and technically challenging, or on 2D planar projections, which introduces geometrical artifacts on highly curved organs. Here we present MorphoGraphX (www.MorphoGraphX.org), a software that bridges this gap by working directly with curved surface images extracted from 3D data. In addition to traditional 3D image analysis, we have developed algorithms to operate on curved surfaces, such as cell segmentation, lineage tracking and fluorescence signal quantification. The software's modular design makes it easy to include existing libraries, or to implement new algorithms. Cell geometries extracted with MorphoGraphX can be exported and used as templates for simulation models, providing a powerful platform to investigate the interactions between shape, genes and growth. DOI: http://dx.doi.org/10.7554/eLife.05864.001 PMID:25946108

3D FEM Geometry and Material Flow Optimization of Porthole-Die Extrusion

NASA Astrophysics Data System (ADS)

Ceretti, Elisabetta; Mazzoni, Luca; Giardini, Claudio

2007-05-01

The aim of this work is to design and to improve the geometry of a porthole-die for the production of aluminum components by means of 3D FEM simulations. In fact, the use of finite element models will allow to investigate the effects of the die geometry (webs, extrusion cavity) on the material flow and on the stresses acting on the die so to reduce the die wear and to improve the tool life. The software used to perform the simulations was a commercial FEM code, Deform 3D. The technological data introduced in the FE model have been furnished by METRA S.p.A. Company, partner in this research. The results obtained have been considered valid and helpful by the Company for building a new optimized extrusion porthole-die.

Density structure and geometry of the Costa Rican subduction zone from 3-D gravity modeling and local earthquake data

NASA Astrophysics Data System (ADS)

Lücke, O. H.; Arroyo, I. G.

2015-10-01

The eastern part of the oceanic Cocos Plate presents a heterogeneous crustal structure due to diverse origins and ages as well as plate-hot spot interactions which originated the Cocos Ridge, a structure that converges with the Caribbean Plate in southeastern Costa Rica. The complex structure of the oceanic plate directly influences the dynamics and geometry of the subduction zone along the Middle American Trench. In this paper an integrated interpretation of the slab geometry in Costa Rica is presented based on 3-D density modeling of combined satellite and surface gravity data, constrained by available geophysical and geological data and seismological information obtained from local networks. The results show the continuation of steep subduction geometry from the Nicaraguan margin into northwestern Costa Rica, followed by a moderate dipping slab under the Central Cordillera toward the end of the Central American Volcanic Arc. Contrary to commonly assumed, to the southeast end of the volcanic arc, our preferred model shows a steep, coherent slab that extends up to the landward projection of the Panama Fracture Zone. Overall, a gradual change in the depth of the intraplate seismicity is observed, reaching 220 km in the northwestern part, and becoming progressively shallower toward the southeast, where it reaches a maximum depth of 75 km. The changes in the terminal depth of the observed seismicity correlate with the increased density in the modeled slab. The absence of intermediate depth (> 75 km) intraplate seismicity in the southeastern section and the higher densities for the subducted slab in this area, support a model in which dehydration reactions in the subducted slab cease at a shallower depth, originating an anhydrous and thus aseismic slab.

3D printing for health & wealth: Fabrication of custom-made medical devices through additive manufacturing

NASA Astrophysics Data System (ADS)

Colpani, Alessandro; Fiorentino, Antonio; Ceretti, Elisabetta

2018-05-01

Additive Manufacturing (AM) differs from traditional manufacturing technologies by its ability to handle complex shapes with great design flexibility. These features make the technique suitable to fabricate customized components, particularly answering specific custom needs. Although AM mainly referred to prototyping, nowadays the interest in direct manufacturing of actual parts is growing. This article shows the application of AM within the project 3DP-4H&W (3D Printing for Health & Wealth) which involves engineers and physicians for developing pediatric custom-made medical devices to enhance the fulfilling of the patients specific needs. In the project, two types of devices made of a two-component biocompatible silicone are considered. The first application (dental field) consists in a device for cleft lip and palate. The second one (audiological field) consists in an acoustic prosthesis. The geometries of the devices are based on the anatomy of the patient that is obtained through a 3D body scan process. For both devices, two different approaches were planned, namely direct AM and indirect Rapid Tooling (RT). In particular, direct AM consists in the FDM processing of silicone, while RT consists in molds FDM fabrication followed by silicone casting. This paper presents the results of the RT method that is articulated in different phases: the acquisition of the geometry to be realized, the design of the molds taking into account the casting feasibility (as casting channel, vents, part extraction), the realization of molds produced through AM, molds surface chemical finishing, pouring and curing of the silicone. The fabricated devices were evaluated by the physicians team that confirmed the effectiveness of the proposed procedure in fabricating the desired devices. Moreover, the procedure can be used as a general method to extend the range of applications to any custom-made device for anatomic districts, especially where complex shapes are present (as tracheal or maxillary prostheses).

Modeling tree crown dynamics with 3D partial differential equations.

PubMed

Beyer, Robert; Letort, Véronique; Cournède, Paul-Henry

2014-01-01

We characterize a tree's spatial foliage distribution by the local leaf area density. Considering this spatially continuous variable allows to describe the spatiotemporal evolution of the tree crown by means of 3D partial differential equations. These offer a framework to rigorously take locally and adaptively acting effects into account, notably the growth toward light. Biomass production through photosynthesis and the allocation to foliage and wood are readily included in this model framework. The system of equations stands out due to its inherent dynamic property of self-organization and spontaneous adaptation, generating complex behavior from even only a few parameters. The density-based approach yields spatially structured tree crowns without relying on detailed geometry. We present the methodological fundamentals of such a modeling approach and discuss further prospects and applications.

Direct metal writing: Controlling the rheology through microstructure

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

Chen, Wen; Thornley, Luke; Coe, Hannah G.

Most metal additive manufacturing approaches are based on powder-bed melting techniques such as laser selective melting or electron beam melting, which often yield uncontrolled microstructures with defects (e.g., pores or microcracks) and residual stresses. Here, we introduce a proof-of-concept prototype of a 3D metal freeform fabrication process by direct writing of metallic alloys in the semi-solid regime. This process is achieved through controlling the particular microstructure and the rheological behavior of semi-solid alloy slurries, which demonstrate a well suited viscosity and a shear thinning property to retain the shape upon printing. Furthermore, the ability to control the microstructure through thismore » method yields a flexible manufacturing route to fabricating 3D metal parts with full density and complex geometries.« less

Intermittent Lagrangian velocities and accelerations in three-dimensional porous medium flow.

PubMed

Holzner, M; Morales, V L; Willmann, M; Dentz, M

2015-07-01

Intermittency of Lagrangian velocity and acceleration is a key to understanding transport in complex systems ranging from fluid turbulence to flow in porous media. High-resolution optical particle tracking in a three-dimensional (3D) porous medium provides detailed 3D information on Lagrangian velocities and accelerations. We find sharp transitions close to pore throats, and low flow variability in the pore bodies, which gives rise to stretched exponential Lagrangian velocity and acceleration distributions characterized by a sharp peak at low velocity, superlinear evolution of particle dispersion, and double-peak behavior in the propagators. The velocity distribution is quantified in terms of pore geometry and flow connectivity, which forms the basis for a continuous-time random-walk model that sheds light on the observed Lagrangian flow and transport behaviors.

Numerical simulation and experimental investigation about internal and external flows†

NASA Astrophysics Data System (ADS)

Wang, Tao; Yang, Guowei; Huang, Guojun; Zhou, Liandi

2006-06-01

In this paper, TASCflow3D is used to solve inner and outer 3D viscous incompressible turbulent flow (Re=5.6×106) around axisymmetric body with duct. The governing equation is a RANS equation with standard k ɛ turbulence model. The discrete method used is a finite volume method based on the finite element approach. In this method, the description of geometry is very flexible and at the same time important conservative properties are retained. The multi-block and algebraic multi-grid techniques are used for the convergence acceleration. Agreement between experimental results and calculation is good. It indicates that this novel approach can be used to simulate complex flow such as the interaction between rotor and stator or propulsion systems containing tip clearance and cavitation.

Direct metal writing: Controlling the rheology through microstructure

DOE PAGES

Chen, Wen; Thornley, Luke; Coe, Hannah G.; ...

2017-02-27

Most metal additive manufacturing approaches are based on powder-bed melting techniques such as laser selective melting or electron beam melting, which often yield uncontrolled microstructures with defects (e.g., pores or microcracks) and residual stresses. Here, we introduce a proof-of-concept prototype of a 3D metal freeform fabrication process by direct writing of metallic alloys in the semi-solid regime. This process is achieved through controlling the particular microstructure and the rheological behavior of semi-solid alloy slurries, which demonstrate a well suited viscosity and a shear thinning property to retain the shape upon printing. Furthermore, the ability to control the microstructure through thismore » method yields a flexible manufacturing route to fabricating 3D metal parts with full density and complex geometries.« less

Proton radiography in three dimensions: A proof of principle of a new technique

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

Raytchev, Milen; Seco, Joao

2013-10-15

Purpose: Monte Carlo simulations were used to investigate a range of phantom configurations to establish enabling three-dimensional proton radiographic techniques.Methods: A large parameter space of stacked phantom geometries composed of tissue inhomogeneity materials such as lung, bone, and cartilage inserted within water background were simulated using a purposefully modified version of TOPAS, an application running on top of the GEANT4 Monte Carlo code. The phantoms were grouped in two classes, one with the inhomogeneity inserted only half-way in the lateral direction and another with complete inhomogeneity insertion. The former class was used to calculate the track count and the energymore » fluence of the protons as they exit the phantoms either having traversed the inhomogeneity or not. The latter class was used to calculate one yield value accounting for loss of protons due to physical processes only and another yield value accounting for deliberately discarded protons due to large scattering angles. A graphical fingerprinting method was developed to determine the inhomogeneity thickness and location within the phantom based on track count and energy fluence information. Two additional yield values extended this method to the general case which also determines the inhomogeneity material and the phantom thickness.Results: The graphical fingerprinting method was manually validated for two, and automatically tested for all, tissue materials using an exhaustive set of inhomogeneity geometries for 16 cm thick phantoms. Unique recognition of test phantom configurations was achieved in the large majority of cases. The method in the general case was further tested using an exhaustive set of inhomogeneity and phantom tissues and geometries where the phantom thicknesses ranged between 8 and 24 cm. Unique recognition of the test phantom configurations was achieved only for part of the phantom parameter space. The correlations between the remaining false positive recognitions were analyzed.Conclusions: The concept of 3D proton radiography for tissue inhomogeneities of simple geometries was established with the current work. In contrast to conventional 2D proton radiography, the main objective of the demonstrated 3D technique is not proton range. Rather, it is to measure the depth and thickness of an inhomogeneity located in an imaged geometry. Further work is needed to extend and apply the method to more complex geometries.« less

Differential Multiscale Modeling of Chemically Complex Materials under Heavy Deformation: Biological, Bioinspired and Synthetic Hierarchical Materials

DTIC Science & Technology

2010-06-01

Buehler, “Meso- Origami : Folding Multilayer Graphene Sheets”, Applied Physics Letters, Vol. 95, paper #: 123121, 2009 D. Sen and M.J. Buehler, “Size and... geometry effects on flow stress in bioinspired de novo metal-matrix nanocomposites”, Advanced Engineering Materials, Vol. 11(10), pp. 774-781, 2009...behavior is recovered. Second, a subset of all geometries shows the inverse banana curve behavior. Interestingly, only 2% of all structures give the

How much detail is needed in modeling a transcranial magnetic stimulation figure-8 coil: Measurements and brain simulations

PubMed Central

Mandija, Stefano; Sommer, Iris E. C.; van den Berg, Cornelis A. T.; Neggers, Sebastiaan F. W.

2017-01-01

Background Despite TMS wide adoption, its spatial and temporal patterns of neuronal effects are not well understood. Although progress has been made in predicting induced currents in the brain using realistic finite element models (FEM), there is little consensus on how a magnetic field of a typical TMS coil should be modeled. Empirical validation of such models is limited and subject to several limitations. Methods We evaluate and empirically validate models of a figure-of-eight TMS coil that are commonly used in published modeling studies, of increasing complexity: simple circular coil model; coil with in-plane spiral winding turns; and finally one with stacked spiral winding turns. We will assess the electric fields induced by all 3 coil models in the motor cortex using a computer FEM model. Biot-Savart models of discretized wires were used to approximate the 3 coil models of increasing complexity. We use a tailored MR based phase mapping technique to get a full 3D validation of the incident magnetic field induced in a cylindrical phantom by our TMS coil. FEM based simulations on a meshed 3D brain model consisting of five tissues types were performed, using two orthogonal coil orientations. Results Substantial differences in the induced currents are observed, both theoretically and empirically, between highly idealized coils and coils with correctly modeled spiral winding turns. Thickness of the coil winding turns affect minimally the induced electric field, and it does not influence the predicted activation. Conclusion TMS coil models used in FEM simulations should include in-plane coil geometry in order to make reliable predictions of the incident field. Modeling the in-plane coil geometry is important to correctly simulate the induced electric field and to correctly make reliable predictions of neuronal activation PMID:28640923

A combined molecular dynamics simulation and quantum mechanics study on mercaptopurine interaction with the cucurbit [6,7] urils: Analysis of electronic structure

NASA Astrophysics Data System (ADS)

Zaboli, Maryam; Raissi, Heidar

2018-01-01

In the current study, the probability of complex formation between mercaptopurine drug with cucurbit[6]urils and cucurbit[7]urils has been investigated. The calculations for geometry optimization of complexes have been carried out by means of DFT (B3LYP), DFT-D (B3LYP-D) and M06-2X methods. The Atoms In Molecules (AIM), Natural Bond Orbital (NBO), NMR, the density of states (DOSs) and frontier molecular orbital (MO) analyses have been done on the inclusion complexes. In addition, the UV-Vis spectra of the first eight states have been obtained by CAM-B3LYP/TD-DFT calculation. The obtained results of the complexation process reveal that CB[7]-DRG complexes are more favorable than that of CB[6]-DRG interactions. Furthermore, our theoretical results show that configurations III and I are the most stable configurations related to the CB[6]/DRG and CB[7]/DRG interactions, respectively. The positive ∇2ρ(r) and HC values at the bond critical points indicate that exist the weak H-bonds between CB[6] and CB[7] with H atoms of the drug molecule. The obtained negative binding energy values of CB[7]-DRG interaction in solution phase show the stability of these complexes in the aqueous medium. Also, all of the observed parameters of molecular dynamics simulation such as the number of contacts, hydrogen bonding, center-of-mass distance and van der Waals energy values confirm the encapsulation of mercaptopurine molecule inside the cucurbit[7]urils cavity at about 3.2 ns.

Automated segmentation and geometrical modeling of the tricuspid aortic valve in 3D echocardiographic images.

PubMed

Pouch, Alison M; Wang, Hongzhi; Takabe, Manabu; Jackson, Benjamin M; Sehgal, Chandra M; Gorman, Joseph H; Gorman, Robert C; Yushkevich, Paul A

2013-01-01

The aortic valve has been described with variable anatomical definitions, and the consistency of 2D manual measurement of valve dimensions in medical image data has been questionable. Given the importance of image-based morphological assessment in the diagnosis and surgical treatment of aortic valve disease, there is considerable need to develop a standardized framework for 3D valve segmentation and shape representation. Towards this goal, this work integrates template-based medial modeling and multi-atlas label fusion techniques to automatically delineate and quantitatively describe aortic leaflet geometry in 3D echocardiographic (3DE) images, a challenging task that has been explored only to a limited extent. The method makes use of expert knowledge of aortic leaflet image appearance, generates segmentations with consistent topology, and establishes a shape-based coordinate system on the aortic leaflets that enables standardized automated measurements. In this study, the algorithm is evaluated on 11 3DE images of normal human aortic leaflets acquired at mid systole. The clinical relevance of the method is its ability to capture leaflet geometry in 3DE image data with minimal user interaction while producing consistent measurements of 3D aortic leaflet geometry.

Dynamics of tokamak plasma surface current in 3D ideal MHD model

NASA Astrophysics Data System (ADS)

Galkin, Sergei A.; Svidzinski, V. A.; Zakharov, L. E.

2013-10-01

Interest in the surface current which can arise on perturbed sharp plasma vacuum interface in tokamaks was recently generated by a few papers (see and references therein). In dangerous disruption events with plasma-touching-wall scenarios, the surface current can be shared with the wall leading to the strong, damaging forces acting on the wall A relatively simple analytic definition of δ-function surface current proportional to a jump of tangential component of magnetic field nevertheless leads to a complex computational problem on the moving plasma-vacuum interface, requiring the incorporation of non-linear 3D plasma dynamics even in one-fluid ideal MHD. The Disruption Simulation Code (DSC), which had recently been developed in a fully 3D toroidal geometry with adaptation to the moving plasma boundary, is an appropriate tool for accurate self-consistent δfunction surface current calculation. Progress on the DSC-3D development will be presented. Self-consistent surface current calculation under non-linear dynamics of low m kink mode and VDE will be discussed. Work is supported by the US DOE SBIR grant #DE-SC0004487.

Quantification of Cardiomyocyte Alignment from Three-Dimensional (3D) Confocal Microscopy of Engineered Tissue.

PubMed

Kowalski, William J; Yuan, Fangping; Nakane, Takeichiro; Masumoto, Hidetoshi; Dwenger, Marc; Ye, Fei; Tinney, Joseph P; Keller, Bradley B

2017-08-01

Biological tissues have complex, three-dimensional (3D) organizations of cells and matrix factors that provide the architecture necessary to meet morphogenic and functional demands. Disordered cell alignment is associated with congenital heart disease, cardiomyopathy, and neurodegenerative diseases and repairing or replacing these tissues using engineered constructs may improve regenerative capacity. However, optimizing cell alignment within engineered tissues requires quantitative 3D data on cell orientations and both efficient and validated processing algorithms. We developed an automated method to measure local 3D orientations based on structure tensor analysis and incorporated an adaptive subregion size to account for multiple scales. Our method calculates the statistical concentration parameter, κ, to quantify alignment, as well as the traditional orientational order parameter. We validated our method using synthetic images and accurately measured principal axis and concentration. We then applied our method to confocal stacks of cleared, whole-mount engineered cardiac tissues generated from human-induced pluripotent stem cells or embryonic chick cardiac cells and quantified cardiomyocyte alignment. We found significant differences in alignment based on cellular composition and tissue geometry. These results from our synthetic images and confocal data demonstrate the efficiency and accuracy of our method to measure alignment in 3D tissues.

Dimensional flow in discrete quantum geometries

NASA Astrophysics Data System (ADS)

Calcagni, Gianluca; Oriti, Daniele; Thürigen, Johannes

2015-04-01

In various theories of quantum gravity, one observes a change in the spectral dimension from the topological spatial dimension d at large length scales to some smaller value at small, Planckian scales. While the origin of such a flow is well understood in continuum approaches, in theories built on discrete structures a firm control of the underlying mechanism is still missing. We shed some light on the issue by presenting a particular class of quantum geometries with a flow in the spectral dimension, given by superpositions of states defined on regular complexes. For particular superposition coefficients parametrized by a real number 0 <α

Structure, Bonding, and Stability of Mercury Complexes with Thiolate and Thioether Ligands from High-Resolution XANES Spectroscopy and First-Principles Calculations.

PubMed

Manceau, Alain; Lemouchi, Cyprien; Rovezzi, Mauro; Lanson, Martine; Glatzel, Pieter; Nagy, Kathryn L; Gautier-Luneau, Isabelle; Joly, Yves; Enescu, Mironel

2015-12-21

We present results obtained from high energy-resolution L3-edge XANES spectroscopy and first-principles calculations for the structure, bonding, and stability of mercury(II) complexes with thiolate and thioether ligands in crystalline compounds, aqueous solution, and macromolecular natural organic matter (NOM). Core-to-valence XANES features that vary in intensity differentiate with unprecedented sensitivity the number and identity of Hg ligands and the geometry of the ligand environment. Post-Hartree-Fock XANES calculations, coupled with natural population analysis, performed on MP2-optimized Hg[(SR)2···(RSR)n] complexes show that the shape, position, and number of electronic transitions observed at high energy-resolution are directly correlated to the Hg and S (l,m)-projected empty densities of states and occupations of the hybridized Hg 6s and 5d valence orbitals. Linear two-coordination, the most common coordination geometry in mercury chemistry, yields a sharp 2p to 6s + 5d electronic transition. This transition varies in intensity for Hg bonded to thiol groups in macromolecular NOM. The intensity variation is explained by contributions from next-nearest, low-charge, thioether-type RSR ligands at 3.0-3.3 Å from Hg. Thus, Hg in NOM has two strong bonds to thiol S and k additional weak Hg···S contacts, or 2 + k coordination. The calculated stabilization energy is -5 kcal/mol per RSR ligand. Detection of distant ligands beyond the first coordination shell requires precise measurement of, and comparison to, spectra of reference compounds as well as accurate calculation of spectra for representative molecular models. The combined experimental and theoretical approaches described here for Hg can be applied to other closed-shell atoms, such as Ag(I) and Au(I). To facilitate further calculation of XANES spectra, experimental data, a new crystallographic structure of a key mercury thioether complex, Cartesian coordinates of the computed models, and examples of input files are provided as Supporting Information .

Bio-inspired ``jigsaw''-like interlocking sutures: Modeling, optimization, 3D printing and testing

NASA Astrophysics Data System (ADS)

Malik, I. A.; Mirkhalaf, M.; Barthelat, F.

2017-05-01

Structural biological materials such as bone, teeth or mollusk shells draw their remarkable performance from a sophisticated interplay of architectures and weak interfaces. Pushed to the extreme, this concept leads to sutured materials, which contain thin lines with complex geometries. Sutured materials are prominent in nature, and have recently served as bioinspiration for toughened ceramics and glasses. Sutures can generate large deformations, toughness and damping in otherwise all brittle systems and materials. In this study we examine the design and optimization of sutures with a jigsaw puzzle-like geometry, focusing on the non-linear traction behavior generated by the frictional pullout of the jigsaw tabs. We present analytical models which accurately predict the entire pullout response. Pullout strength and energy absorption increase with higher interlocking angles and for higher coefficients of friction, but the associated high stresses in the solid may fracture the tabs. Systematic optimization reveals a counter-intuitive result: the best pullout performance is achieved with interfaces with low coefficient of friction and high interlocking angle. We finally use 3D printing and mechanical testing to verify the accuracy of the models and of the optimization. The models and guidelines we present here can be extended to other types of geometries and sutured materials subjected to other loading/boundary conditions. The nonlinear responses of sutures are particularly attractive to augment the properties and functionalities of inherently brittle materials such as ceramics and glasses.

Self-calibration of cone-beam CT geometry using 3D-2D image registration

NASA Astrophysics Data System (ADS)

Ouadah, S.; Stayman, J. W.; Gang, G. J.; Ehtiati, T.; Siewerdsen, J. H.

2016-04-01

Robotic C-arms are capable of complex orbits that can increase field of view, reduce artifacts, improve image quality, and/or reduce dose; however, it can be challenging to obtain accurate, reproducible geometric calibration required for image reconstruction for such complex orbits. This work presents a method for geometric calibration for an arbitrary source-detector orbit by registering 2D projection data to a previously acquired 3D image. It also yields a method by which calibration of simple circular orbits can be improved. The registration uses a normalized gradient information similarity metric and the covariance matrix adaptation-evolution strategy optimizer for robustness against local minima and changes in image content. The resulting transformation provides a ‘self-calibration’ of system geometry. The algorithm was tested in phantom studies using both a cone-beam CT (CBCT) test-bench and a robotic C-arm (Artis Zeego, Siemens Healthcare) for circular and non-circular orbits. Self-calibration performance was evaluated in terms of the full-width at half-maximum (FWHM) of the point spread function in CBCT reconstructions, the reprojection error (RPE) of steel ball bearings placed on each phantom, and the overall quality and presence of artifacts in CBCT images. In all cases, self-calibration improved the FWHM—e.g. on the CBCT bench, FWHM  =  0.86 mm for conventional calibration compared to 0.65 mm for self-calibration (p  <  0.001). Similar improvements were measured in RPE—e.g. on the robotic C-arm, RPE  =  0.73 mm for conventional calibration compared to 0.55 mm for self-calibration (p  <  0.001). Visible improvement was evident in CBCT reconstructions using self-calibration, particularly about high-contrast, high-frequency objects (e.g. temporal bone air cells and a surgical needle). The results indicate that self-calibration can improve even upon systems with presumably accurate geometric calibration and is applicable to situations where conventional calibration is not feasible, such as complex non-circular CBCT orbits and systems with irreproducible source-detector trajectory.

A simple model for metal cation-phosphate interactions in nucleic acids in the gas phase: alkali metal cations and trimethyl phosphate.

PubMed

Ruan, Chunhai; Huang, Hai; Rodgers, M T

2008-02-01

Threshold collision-induced dissociation techniques are employed to determine the bond dissociation energies (BDEs) of complexes of alkali metal cations to trimethyl phosphate, TMP. Endothermic loss of the intact TMP ligand is the only dissociation pathway observed for all complexes. Theoretical calculations at the B3LYP/6-31G* level of theory are used to determine the structures, vibrational frequencies, and rotational constants of neutral TMP and the M+(TMP) complexes. Theoretical BDEs are determined from single point energy calculations at the B3LYP/6-311+G(2d,2p) level using the B3LYP/6-31G* optimized geometries. The agreement between theory and experiment is reasonably good for all complexes except Li+(TMP). The absolute M+-(TMP) BDEs are found to decrease monotonically as the size of the alkali metal cation increases. No activated dissociation was observed for alkali metal cation binding to TMP. The binding of alkali metal cations to TMP is compared with that to acetone and methanol.

Assessment of SFR Wire Wrap Simulation Uncertainties

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

Delchini, Marc-Olivier G.; Popov, Emilian L.; Pointer, William David

Predictive modeling and simulation of nuclear reactor performance and fuel are challenging due to the large number of coupled physical phenomena that must be addressed. Models that will be used for design or operational decisions must be analyzed for uncertainty to ascertain impacts to safety or performance. Rigorous, structured uncertainty analyses are performed by characterizing the model’s input uncertainties and then propagating the uncertainties through the model to estimate output uncertainty. This project is part of the ongoing effort to assess modeling uncertainty in Nek5000 simulations of flow configurations relevant to the advanced reactor applications of the Nuclear Energy Advancedmore » Modeling and Simulation (NEAMS) program. Three geometries are under investigation in these preliminary assessments: a 3-D pipe, a 3-D 7-pin bundle, and a single pin from the Thermal-Hydraulic Out-of-Reactor Safety (THORS) facility. Initial efforts have focused on gaining an understanding of Nek5000 modeling options and integrating Nek5000 with Dakota. These tasks are being accomplished by demonstrating the use of Dakota to assess parametric uncertainties in a simple pipe flow problem. This problem is used to optimize performance of the uncertainty quantification strategy and to estimate computational requirements for assessments of complex geometries. A sensitivity analysis to three turbulent models was conducted for a turbulent flow in a single wire wrapped pin (THOR) geometry. Section 2 briefly describes the software tools used in this study and provides appropriate references. Section 3 presents the coupling interface between Dakota and a computational fluid dynamic (CFD) code (Nek5000 or STARCCM+), with details on the workflow, the scripts used for setting up the run, and the scripts used for post-processing the output files. In Section 4, the meshing methods used to generate the THORS and 7-pin bundle meshes are explained. Sections 5, 6 and 7 present numerical results for the 3-D pipe, the single pin THORS mesh, and the 7-pin bundle mesh, respectively.« less

Inclusion complexes of cypermethrin and permethrin with monochlorotriazinyl-beta-cyclodextrin: A combined spectroscopy, TG/DSC and DFT study

NASA Astrophysics Data System (ADS)

Yao, Qi; You, Bin; Zhou, Shuli; Chen, Meng; Wang, Yujiao; Li, Wei

2014-01-01

The suitable size hydrophobic cavity and monochlorotriazinyl group as a reactive anchor make MCT-β-CD to be widely used in fabric finishing. In this paper, the inclusion complexes of monochlorotriazinyl-beta-cyclodextrin (MCT-β-CD) with cypermethrin (CYPERM) and permethrin (PERM) are synthesized and analyzed by TG/DSC, FT-IR and Raman spectroscopy. TG/DSC reveals that the decomposed temperatures of inclusion complexes are lower by 25-30 °C than that of physical mixtures. DFT calculations in conjunction with FT-IR and Raman spectral analyses are used to study the structures of MCT-β-CD and their inclusion complexes. Four isomers of trisubstituted MCT-β-CD are designed and DFT calculations reveal that 1,3,5-trisubstituted MCT-β-CD has the lowest energy and can be considered as main component of MCT-β-CD. The ground-state geometries, vibrational wavenumbers, IR and Raman intensities of MCT-β-CD and their inclusion complexes were calculated at B3LYP/6-31G (d) level of theory. Upon examining the optimized geometry of inclusion complex, we find that the CYPERM and PERM are inserted into the toroid of MCT-β-CD from the larger opening. The band at 1646 cm-1 in IR and at 1668 cm-1 in Raman spectrum reveals that monochloroazinyl group of MCT-β-CD exists in ketone form but not in anion form. The noticeable IR and Raman shift of phenyl reveals that these two benzene rings of CYPERM and PERM stays inside the cavity of MCT-β-CD and has weak interaction with MCT-β-CD. This spectroscopy conclusion is consistent with theoretical predicted structure.

An improved version of NCOREL: A computer program for 3-D nonlinear supersonic potential flow computations

NASA Technical Reports Server (NTRS)

Siclari, Michael J.

1988-01-01

A computer code called NCOREL (for Nonconical Relaxation) has been developed to solve for supersonic full potential flows over complex geometries. The method first solves for the conical at the apex and then marches downstream in a spherical coordinate system. Implicit relaxation techniques are used to numerically solve the full potential equation at each subsequent crossflow plane. Many improvements have been made to the original code including more reliable numerics for computing wing-body flows with multiple embedded shocks, inlet flow through simulation, wake model and entropy corrections. Line relaxation or approximate factorization schemes are optionally available. Improved internal grid generation using analytic conformal mappings, supported by a simple geometric Harris wave drag input that was originally developed for panel methods and internal geometry package are some of the new features.