Dosimetry verification of radioactive seed implantation for malignant tumors assisted by 3D printing individual templates and CT guidance

International Nuclear Information System (INIS)

Ji, Zhe; Jiang, Yuliang; Guo, Fuxin; Sun, Haitao; Fan, Jinghong; Zhang, Lujing; Wang, Junjie

2017-01-01

Objective: We compared the dose distributions of postoperative plans with preoperative plans for 3D printing template-assisted radioactive seed implantations. Methods: A total of 14 patients with malignant tumors enrolled in the study. The dose parameters included D90, minimum peripheral dose, V100, V150, and V200. The statistical method was the paired t-test. Results: There was no significant difference in P values between the two groups for all parameters except for V100. Conclusions: The 3D printing guide template can provide good accuracy for radioactive seed implantation. - Highlights: • It is the first study we as for as we know to compare the preoperative and postoperative dosimetry results of 3D printing templates-assisted radioactive seeds implantation for malignant tumor. • 3D printing guide template can provide good accuracy for radioactive seeds implantation. • The actual dose distributions in postoperative validations were closed to the expectations of preoperative plans. • 3D printing template providing us an effective tool for the standardization and normalization of seed implantation, and having a good application prospect and worthy of further development and popularization.

Individualized 3D printing navigation template for pedicle screw fixation in upper cervical spine.

Science.gov (United States)

Guo, Fei; Dai, Jianhao; Zhang, Junxiang; Ma, Yichuan; Zhu, Guanghui; Shen, Junjie; Niu, Guoqi

2017-01-01

Pedicle screw fixation in the upper cervical spine is a difficult and high-risk procedure. The screw is difficult to place rapidly and accurately, and can lead to serious injury of spinal cord or vertebral artery. The aim of this study was to design an individualized 3D printing navigation template for pedicle screw fixation in the upper cervical spine. Using CT thin slices data, we employed computer software to design the navigation template for pedicle screw fixation in the upper cervical spine (atlas and axis). The upper cervical spine models and navigation templates were produced by 3D printer with equal proportion, two sets for each case. In one set (Test group), pedicle screws fixation were guided by the navigation template; in the second set (Control group), the screws were fixed under fluoroscopy. According to the degree of pedicle cortex perforation and whether the screw needed to be refitted, the fixation effects were divided into 3 types: Type I, screw is fully located within the vertebral pedicle; Type II, degree of pedicle cortex perforation is stability and no need to renovate; Type III, degree of pedicle cortex perforation is >1 mm or with the poor internal fixation stability and in need of renovation. Type I and Type II were acceptable placements; Type III placements were unacceptable. A total of 19 upper cervical spine and 19 navigation templates were printed, and 37 pedicle screws were fixed in each group. Type I screw-placements in the test group totaled 32; Type II totaled 3; and Type III totaled 2; with an acceptable rate of 94.60%. Type I screw placements in the control group totaled 23; Type II totaled 3; and Type III totaled 11, with an acceptable rate of 70.27%. The acceptability rate in test group was higher than the rate in control group. The operation time and fluoroscopic frequency for each screw were decreased, compared with control group. The individualized 3D printing navigation template for pedicle screw fixation is easy and safe

Hybrid helical magnetic microrobots obtained by 3D template-assisted electrodeposition.

Science.gov (United States)

Zeeshan, Muhammad A; Grisch, Roman; Pellicer, Eva; Sivaraman, Kartik M; Peyer, Kathrin E; Sort, Jordi; Özkale, Berna; Sakar, Mahmut S; Nelson, Bradley J; Pané, Salvador

2014-04-09

Hybrid helical magnetic microrobots are achieved by sequential electrodeposition of a CoNi alloy and PPy inside a photoresist template patterned by 3D laser lithography. A controlled actuation of the microrobots by a rotating magnetic field is demonstrated in a fluidic environment. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Kinetic Analysis for Macrocyclizations Involving Anionic Template at the Transition State

Directory of Open Access Journals (Sweden)

Vicente Martí-Centelles

2012-01-01

competitive oligomerization/polymerization processes yielding undesired oligomeric/polymeric byproducts. The effect of anions has also been included in the kinetic models, as they can act as catalytic templates in the transition state reducing and stabilizing the transition state. The corresponding differential equation systems for each kinetic model can be solved numerically. Through a comprehensive analysis of these results, it is possible to obtain a better understanding of the different parameters that are involved in the macrocyclization reaction mechanism and to develop strategies for the optimization of the desired processes.

Accelerating orthodontic tooth movement: A new, minimally-invasive corticotomy technique using a 3D-printed surgical template

Science.gov (United States)

Giansanti, Matteo

2016-01-01

Background A reduction in orthodontic treatment time can be attained using corticotomies. The aggressive nature of corticotomy due to the elevation of muco-periosteal flaps and to the duration of the surgery raised reluctance for its employ among patients and dental community. This study aims to provide detailed information on the design and manufacture of a 3D-printed CAD-CAM (computer-aided design and computer-aided manufacturing) surgical guide which can aid the clinician in achieving a minimally-invasive, flapless corticotomy. Material and Methods An impression of dental arches was created; the models were digitally-acquired using a 3D scanner and saved as STereoLithography ( STL ) files. The patient underwent cone beam computed tomography (CBCT): images of jaws and teeth were transformed into 3D models and saved as an STL file. An acrylic template with the design of a surgical guide was manufactured and scanned. The STLs of jaws, scanned casts, and acrylic templates were matched. 3D modeling software allowed the view of the 3D models from different perspectives and planes with perfect rendering. The 3D model of the acrylic template was transformed into a surgical guide with slots designed to guide, at first, a scalpel blade and then a piezoelectric cutting insert. The 3D STL model of the surgical guide was printed. Results This procedure allowed the manufacturing of a 3D-printed CAD/CAM surgical guide, which overcomes the disadvantages of the corticotomy, removing the need for flap elevation. No discomfort, early surgical complications or unexpected events were observed. Conclusions The effectiveness of this minimally-invasive surgical technique can offer the clinician a valid alternative to other methods currently in use. Key words:Corticotomy, orthodontics, CAD/CAM, minimally invasive, surgical template, 3D printer. PMID:27031067

Low-Cost 3D Printing Orbital Implant Templates in Secondary Orbital Reconstructions.

Science.gov (United States)

Callahan, Alison B; Campbell, Ashley A; Petris, Carisa; Kazim, Michael

Despite its increasing use in craniofacial reconstructions, three-dimensional (3D) printing of customized orbital implants has not been widely adopted. Limitations include the cost of 3D printers able to print in a biocompatible material suitable for implantation in the orbit and the breadth of available implant materials. The authors report the technique of low-cost 3D printing of orbital implant templates used in complex, often secondary, orbital reconstructions. A retrospective case series of 5 orbital reconstructions utilizing a technique of 3D printed orbital implant templates is presented. Each patient's Digital Imaging and Communications in Medicine data were uploaded and processed to create 3D renderings upon which a customized implant was designed and sent electronically to printers open for student use at our affiliated institutions. The mock implants were sterilized and used intraoperatively as a stencil and mold. The final implant material was chosen by the surgeons based on the requirements of the case. Five orbital reconstructions were performed with this technique: 3 tumor reconstructions and 2 orbital fractures. Four of the 5 cases were secondary reconstructions. Molded Medpor Titan (Stryker, Kalamazoo, MI) implants were used in 4 cases and titanium mesh in 1 case. The stenciled and molded implants were adjusted no more than 2 times before anchored in place (mean 1). No case underwent further revision. The technique and cases presented demonstrate 1) the feasibility and accessibility of low-cost, independent use of 3D printing technology to fashion patient-specific implants in orbital reconstructions, 2) the ability to apply this technology to the surgeon's preference of any routinely implantable material, and 3) the utility of this technique in complex, secondary reconstructions.

Coupling effects in 3D plasmonic structures templated by Morpho butterfly wings.

Science.gov (United States)

He, Jiaqing; Shen, Qingchen; Yang, Shuai; He, Gufeng; Tao, Peng; Song, Chengyi; Wu, Jianbo; Deng, Tao; Shang, Wen

2018-01-03

This paper presents the study of the coupling effects of three dimensional (3D) plasmonic nanostructures templated by Morpho butterfly wings. Different from the random deposition of metallic nanoparticles (NPs) or conformal coating of metallic layers on butterfly wings reported previously, the 3D plasmonic nanostructures studied in this work consist of gold (Au) nanostrips quasi-periodically arranged in 3D, which allows us to investigate the plasmonic coupling effects. Through refractive index (RI) matching, the plasmonic coupling can be differentiated from the optical contribution of butterfly wings. By tuning the deposition thickness of Au from 30 to 90 nm, the plasmonic coupling effects between the 3D Au nanostrips are gradually enhanced. In particular, the near-field coupling results in two resonant modes and enhances the surface-enhanced Raman scattering (SERS) signals.

Enhanced Preoperative Deep Inferior Epigastric Artery Perforator Flap Planning with a 3D-Printed Perforasome Template: Technique and Case Report.

Science.gov (United States)

Chae, Michael P; Hunter-Smith, David J; Rostek, Marie; Smith, Julian A; Rozen, Warren Matthew

2018-01-01

Optimizing preoperative planning is widely sought in deep inferior epigastric artery perforator (DIEP) flap surgery. One reason for this is that rates of fat necrosis remain relatively high (up to 35%), and that adjusting flap design by an improved understanding of individual perforasomes and perfusion characteristics may be useful in reducing the risk of fat necrosis. Imaging techniques have substantially improved over the past decade, and with recent advances in 3D printing, an improved demonstration of imaged anatomy has become available. We describe a 3D-printed template that can be used preoperatively to mark out a patient's individualized perforasome for flap planning in DIEP flap surgery. We describe this "perforasome template" technique in a case of a 46-year-old woman undergoing immediate unilateral breast reconstruction with a DIEP flap. Routine preoperative computed tomographic angiography was performed, with open-source software (3D Slicer, Autodesk MeshMixer and Cura) and a desktop 3D printer (Ultimaker 3E) used to create a template used to mark intra-flap, subcutaneous branches of deep inferior epigastric artery (DIEA) perforators on the abdomen. An individualized 3D printed template was used to estimate the size and boundaries of a perforasome and perfusion map. The information was used to aid flap design. We describe a new technique of 3D printing a patient-specific perforasome template that can be used preoperatively to infer perforasomes and aid flap design.

Accuracy Evaluation of a Stereolithographic Surgical Template for Dental Implant Insertion Using 3D Superimposition Protocol

Directory of Open Access Journals (Sweden)

Corina Marilena Cristache

2017-01-01

Full Text Available The aim of this study was to evaluate the accuracy of a stereolithographic template, with sleeve structure incorporated into the design, for computer-guided dental implant insertion in partially edentulous patients. Materials and Methods. Sixty-five implants were placed in twenty-five consecutive patients with a stereolithographic surgical template. After surgery, digital impression was taken and 3D inaccuracy of implants position at entry point, apex, and angle deviation was measured using an inspection tool software. Mann–Whitney U test was used to compare accuracy between maxillary and mandibular surgical guides. A p value < .05 was considered significant. Results. Mean (and standard deviation of 3D error at the entry point was 0.798 mm (±0.52, at the implant apex it was 1.17 mm (±0.63, and mean angular deviation was 2.34 (±0.85. A statistically significant reduced 3D error was observed at entry point p=.037, at implant apex p=.008, and also in angular deviation p=.030 in mandible when comparing to maxilla. Conclusions. The surgical template used has proved high accuracy for implant insertion. Within the limitations of the present study, the protocol for comparing a digital file (treatment plan with postinsertion digital impression may be considered a useful procedure for assessing surgical template accuracy, avoiding radiation exposure, during postoperative CBCT scanning.

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

Science.gov (United States)

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.

Catalytic Properties of 3D Graphene-Like Microporous Carbons Synthesized in a Zeolite Template

Czech Academy of Sciences Publication Activity Database

Sazama, Petr; Pastvová, Jana; Rizescu, C.; Tirsoaga, A.; Parvulescu, V. I.; Garcia, H.; Kobera, Libor; Seidel, J.; Rathouský, Jiří; Klein, Petr; Jirka, Ivan; Morávková, Jaroslava; Blechta, Václav

2018-01-01

Roč. 8, č. 3 (2018), s. 1779-1789 ISSN 2155-5435 R&D Projects: GA ČR GA15-12113S; GA MŠk(CZ) LM2015073 Grant - others:GA MŠk(CZ) CZ.02.1.01/0.0/0.0/16_013/0001821 Institutional support: RVO:61388955 ; RVO:61389013 Keywords : catalytic hydrogenation * zeolite-templated carbon * 3D graphene-like microporous carbons Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 10.614, year: 2016

Accuracy evaluation of a 3D-printed individual template for needle guidance in head and neck brachytherapy

International Nuclear Information System (INIS)

Huang, Ming-Wei; Zhang, Jian-Guo; Zheng, Lei; Liu, Shu-Ming; Yu, Guang-Yan

2016-01-01

To transfer the preplan for the head and neck brachytherapy to the clinical implantation procedure, a preplan-based 3D-printed individual template for needle insertion guidance had previously been designed and used. The accuracy of needle insertion using this kind template was assessed in vivo. In the study, 25 patients with head and neck tumors were implanted with 125 I radioactive seeds under the guidance of the 3D-printed individual template. Patients were divided into four groups based on the site of needle insertion: the parotid and masseter region group (nine patients); the maxillary and paranasal region group (eight patients); the submandibular and upper neck area group (five patients); and the retromandibular region group (six patients). The distance and angular deviations between the preplanned and placed needles were compared, and the complications and time required for needle insertion were assessed. The mean entrance point distance deviation for all 619 needles was 1.18 ± 0.81 mm, varying from 0.857 ± 0.545 to 1.930 ± 0.843 mm at different sites. The mean angular deviation was 2.08 ± 1.07 degrees, varying from 1.85 ± 0.93 to 2.73 ± 1.18 degrees at different sites. All needles were manually inserted to their preplanned positions in a single attempt, and the mean time to insert one needle was 7.5 s. No anatomical complications related to inaccurately placed implants were observed. Using the 3D-printed individual template for the implantation of 125 I radioactive seeds in the head and neck region can accurately transfer a CT-based preplan to the brachytherapy needle insertion procedure. Moreover, the addition of individual template guidance can reduce the time required for implantation and minimize the damage to normal tissues.

Production and in vitro characterization of 3D porous scaffolds made of magnesium carbonate apatite (MCA)/anionic collagen using a biomimetic approach

International Nuclear Information System (INIS)

Sader, Marcia S.; Martins, Virginia C.A.; Gomez, Santiago; LeGeros, Racquel Z.; Soares, Gloria A.

2013-01-01

3D porous scaffolds are relevant biomaterials to bone engineering as they can be used as templates to tissue reconstruction. The aim of the present study was to produce and characterize in vitro 3D magnesium-carbonate apatite/collagen (MCA/col) scaffolds. They were prepared by using biomimetic approach, followed by cross-linking with 0.25% glutaraldehyde solution (GA) and liofilization. Results obtained with Fourier-transform infrared spectroscopy (FT-IR) confirmed the type-B carbonate substitution, while by X-ray diffraction (XRD), a crystallite size of ∼ 10 nm was obtained. Optical and electron microscopy showed that the cylindrical samples exhibited an open-porous morphology, with apatite nanocrystals precipitated on collagen fibrils. The cross-linked 3D scaffolds showed integrity when immersed in culture medium up to 14 days. Also, the immersion of such samples into an acid buffer solution, to mimic the osteoclastic resorption environment, promotes the release of important ions for bone repair, such as calcium, phosphorus and magnesium. Bone cells (SaOs2) adhered, and proliferated on the 3D composite scaffolds, showing that synthesis and the cross-linking processes did not induce cytotoxicity. Highlights: • 3D scaffolds of Mg-carbonate–apatite and anionic-collagen were produced. • The biomimetic approach and the cross-linking with 0.25% GA solution were employed. • The scaffolds showed open-porous structure and apatite crystals on collagen fibrils. • The cross-linked scaffolds exhibited integrity when immersed in culture medium. • SaOs2 cells adhered and proliferated on the cross-linked scaffolds confirming no cytotoxicity

Production and in vitro characterization of 3D porous scaffolds made of magnesium carbonate apatite (MCA)/anionic collagen using a biomimetic approach

Energy Technology Data Exchange (ETDEWEB)

Sader, Marcia S., E-mail: msader@metalmat.ufrj.br [Prog. Engenharia Metalúrgica e Materiais, COPPE/UFRJ, RJ (Brazil); Martins, Virginia C.A. [Depto. de Química e Física Molecular, IQSC/USP, SP (Brazil); Gomez, Santiago [Dept. Anatomía Patológica, Universidad de Cádiz, Cadiz (Spain); LeGeros, Racquel Z. [Department of Biomaterials and Biomimetics, New York University College of Dentistry, NY (United States); Soares, Gloria A. [Prog. Engenharia Metalúrgica e Materiais, COPPE/UFRJ, RJ (Brazil)

2013-10-15

3D porous scaffolds are relevant biomaterials to bone engineering as they can be used as templates to tissue reconstruction. The aim of the present study was to produce and characterize in vitro 3D magnesium-carbonate apatite/collagen (MCA/col) scaffolds. They were prepared by using biomimetic approach, followed by cross-linking with 0.25% glutaraldehyde solution (GA) and liofilization. Results obtained with Fourier-transform infrared spectroscopy (FT-IR) confirmed the type-B carbonate substitution, while by X-ray diffraction (XRD), a crystallite size of ∼ 10 nm was obtained. Optical and electron microscopy showed that the cylindrical samples exhibited an open-porous morphology, with apatite nanocrystals precipitated on collagen fibrils. The cross-linked 3D scaffolds showed integrity when immersed in culture medium up to 14 days. Also, the immersion of such samples into an acid buffer solution, to mimic the osteoclastic resorption environment, promotes the release of important ions for bone repair, such as calcium, phosphorus and magnesium. Bone cells (SaOs2) adhered, and proliferated on the 3D composite scaffolds, showing that synthesis and the cross-linking processes did not induce cytotoxicity. Highlights: • 3D scaffolds of Mg-carbonate–apatite and anionic-collagen were produced. • The biomimetic approach and the cross-linking with 0.25% GA solution were employed. • The scaffolds showed open-porous structure and apatite crystals on collagen fibrils. • The cross-linked scaffolds exhibited integrity when immersed in culture medium. • SaOs2 cells adhered and proliferated on the cross-linked scaffolds confirming no cytotoxicity.

Syntheses, characterizations and crystal structures of three new organically templated or organically bonded zinc selenates

International Nuclear Information System (INIS)

Feng Meiling; Mao Jianggao; Song Junling

2004-01-01

Three new organically templated or organically bonded zinc selenates, namely, {H 2 bipy}Zn(SeO 4 ) 2 (H 2 O) 2 1 (bipy=4,4'-bipyridine), {H 2 pip}{Zn(SeO 4 ) 2 (H 2 O) 4 }·2H 2 O 2 (pip=piprazine), and Zn(SeO 4 )(phen)(H 2 O) 2 3 (phen=1,10-phenanthroline) have been synthesized by hydrothermal reactions. The structure of compound 1 features a 1D chain composed of [Zn(SeO 4 ) 2 (H 2 O) 2 ] 2- anions. Compound 2 has a 2D layer structure built from {Zn(SeO 4 ) 2 (H 2 O) 4 } 2- anions that are cross-linked by doubly protonated piperazine cations via N-H···O hydrogen bonds. The structure of compound 3 contains a 1D chain of Zn(SeO 4 )(phen)(H 2 O) 2 , such chains are further interlinked by hydrogen bonds and π···π interactions to form a layer. The different roles the templates played have also been discussed

Fixing of metallic acetates on an anion-exchange resin; Fixation d'acetates metalliques dans une resine echangeuse d'anions

Energy Technology Data Exchange (ETDEWEB)

Brigaudeau-Vaissiere, M [Commissariat a l' Energie Atomique, Fontenay-aux-Roses (France). Centre d' Etude Nucleaires

1966-06-01

After giving a brief review of the theoretical principles governing the fixation of anionic complexes of metallic elements on an anion exchange resin, we consider the particular case of uranyl acetate. By plotting the partition curves we have been able to calculate the exchange constants in the resin. By studying the changes in the logarithm of the limiting partition coefficient as a function of the logarithm of the free acetate ion concentration, it has been possible to calculate the dissociation constants for the complexes in solution. The fixation of a large number of metallic acetates has been studied. All the tests have been negative except in the case of mercury. For this reason we have been able to consider the possibility of separating uranium from a certain number of elements. Some of these separations are possible even in the presence of interfering anions such as chlorides which have a greater affinity for the resin than have the acetate ions. In the case of water-ethanol and water-isopropanol mixtures, we have improved the conditions under which copper acetate and mercury acetate may be fixed. This study has enabled us to calculate the dissociation constant for the CuAc{sub 3}{sup -} complex in the mixtures water +40% (by weight) isopropanol and water +50% (by weight) isopropanol. It should also make it possible to use separation conditions which could not hitherto be applied in aqueous media. (author) [French] Apres avoir rappele les principes theoriques de la fixation des complexes anioniques des elements metalliques dans une resine echangeuse d'anions, nous avons etudie tout particulierement le cas de l'acetate d'uranyle. Le trace des courbes de partage nous a permis de calculer les constantes d'echange dans la resine. L'etude des variations du logarithme du coefficient limite de partage avec le logarithme de la concentration des ions acetate libres nous a conduits aux calculs des constantes de dissociation des complexes en solution. La fixation d

Fabrication of Trabecular Bone-Templated Tissue-Engineered Constructs by 3D Inkjet Printing.

Science.gov (United States)

Vanderburgh, Joseph P; Fernando, Shanik J; Merkel, Alyssa R; Sterling, Julie A; Guelcher, Scott A

2017-11-01

3D printing enables the creation of scaffolds with precisely controlled morphometric properties for multiple tissue types, including musculoskeletal tissues such as cartilage and bone. Computed tomography (CT) imaging has been combined with 3D printing to fabricate anatomically scaled patient-specific scaffolds for bone regeneration. However, anatomically scaled scaffolds typically lack sufficient resolution to recapitulate the 3D constructs are fabricated via a new micro-CT/3D inkjet printing process. It is shown that this process reproducibly fabricates bone-templated constructs that recapitulate the anatomic site-specific morphometric properties of trabecular bone. A significant correlation is observed between the structure model index (a morphometric parameter related to surface curvature) and the degree of mineralization of human mesenchymal stem cells, with more concave surfaces promoting more extensive osteoblast differentiation and mineralization compared to predominately convex surfaces. These findings highlight the significant effects of trabecular architecture on osteoblast function. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Developing Customized Dental Miniscrew Surgical Template from Thermoplastic Polymer Material Using Image Superimposition, CAD System, and 3D Printing

Directory of Open Access Journals (Sweden)

Yu-Tzu Wang

2017-01-01

Full Text Available This study integrates cone-beam computed tomography (CBCT/laser scan image superposition, computer-aided design (CAD, and 3D printing (3DP to develop a technology for producing customized dental (orthodontic miniscrew surgical templates using polymer material. Maxillary bone solid models with the bone and teeth reconstructed using CBCT images and teeth and mucosa outer profile acquired using laser scanning were superimposed to allow miniscrew visual insertion planning and permit surgical template fabrication. The customized surgical template CAD model was fabricated offset based on the teeth/mucosa/bracket contour profiles in the superimposition model and exported to duplicate the plastic template using the 3DP technique and polymer material. An anterior retraction and intrusion clinical test for the maxillary canines/incisors showed that two miniscrews were placed safely and did not produce inflammation or other discomfort symptoms one week after surgery. The fitness between the mucosa and template indicated that the average gap sizes were found smaller than 0.5 mm and confirmed that the surgical template presented good holding power and well-fitting adaption. This study addressed integrating CBCT and laser scan image superposition; CAD and 3DP techniques can be applied to fabricate an accurate customized surgical template for dental orthodontic miniscrews.

Developing Customized Dental Miniscrew Surgical Template from Thermoplastic Polymer Material Using Image Superimposition, CAD System, and 3D Printing.

Science.gov (United States)

Wang, Yu-Tzu; Yu, Jian-Hong; Lo, Lun-Jou; Hsu, Pin-Hsin; Lin, CHun-Li

2017-01-01

This study integrates cone-beam computed tomography (CBCT)/laser scan image superposition, computer-aided design (CAD), and 3D printing (3DP) to develop a technology for producing customized dental (orthodontic) miniscrew surgical templates using polymer material. Maxillary bone solid models with the bone and teeth reconstructed using CBCT images and teeth and mucosa outer profile acquired using laser scanning were superimposed to allow miniscrew visual insertion planning and permit surgical template fabrication. The customized surgical template CAD model was fabricated offset based on the teeth/mucosa/bracket contour profiles in the superimposition model and exported to duplicate the plastic template using the 3DP technique and polymer material. An anterior retraction and intrusion clinical test for the maxillary canines/incisors showed that two miniscrews were placed safely and did not produce inflammation or other discomfort symptoms one week after surgery. The fitness between the mucosa and template indicated that the average gap sizes were found smaller than 0.5 mm and confirmed that the surgical template presented good holding power and well-fitting adaption. This study addressed integrating CBCT and laser scan image superposition; CAD and 3DP techniques can be applied to fabricate an accurate customized surgical template for dental orthodontic miniscrews.

Ultrafast layer based computer-generated hologram calculation with sparse template holographic fringe pattern for 3-D object.

Science.gov (United States)

Kim, Hak Gu; Man Ro, Yong

2017-11-27

In this paper, we propose a new ultrafast layer based CGH calculation that exploits the sparsity of hologram fringe pattern in 3-D object layer. Specifically, we devise a sparse template holographic fringe pattern. The holographic fringe pattern on a depth layer can be rapidly calculated by adding the sparse template holographic fringe patterns at each object point position. Since the size of sparse template holographic fringe pattern is much smaller than that of the CGH plane, the computational load can be significantly reduced. Experimental results show that the proposed method achieves 10-20 msec for 1024x1024 pixels providing visually plausible results.

Anion-induced structural transformation of a sulfate-incorporated 2D Cd(II)–organic framework

Energy Technology Data Exchange (ETDEWEB)

Lee, Li-Wei [Institute of Chemistry, Academia Sinica, Taipei 115, Taiwan (China); Institute of Materials Science and Engineering, National Central University, Taoyuan 320, Taiwan (China); Luo, Tzuoo-Tsair [Institute of Chemistry, Academia Sinica, Taipei 115, Taiwan (China); Wang, Chih-Min [Department of Bioscience and Biotechnology, National Taiwan Ocean University, Keelung 202, Taiwan (China); Lee, Gene-Hsiang; Peng, Shie-Ming [Department of Chemistry, National Taiwan University, Taipei 107, Taiwan (China); Liu, Yen-Hsiang [Department of Chemistry, Fu Jen Catholic University, New Taipei City 242, Taiwan (China); Lee, Sheng-Long [Institute of Materials Science and Engineering, National Central University, Taoyuan 320, Taiwan (China); Lu, Kuang-Lieh [Institute of Chemistry, Academia Sinica, Taipei 115, Taiwan (China)

2016-07-15

A Cd(II)–organic framework {[Cd_2(tpim)_4(SO_4)(H_2O)_2]·(SO_4)·21H_2O}{sub n} (1) was synthesized by reacting CdSO{sub 4}·8/3H{sub 2}O and 2,4,5-tri(4-pyridyl)imidazole (tpim) under hydrothermal conditions. A structural analysis showed that compound 1 adopts a layered structure in which the [Cd(tpim){sub 2}]{sub n} chains are linked by sulfate anions. These 2D layers are further packed into a 3D supramolecular framework via π–π interactions. The structure contains two types of SO{sub 4}{sup 2−} anions, i.e., bridging SO{sub 4}{sup 2−} and free SO{sub 4}{sup 2−} anions, the latter of which are included in the large channels of the framework. Compound 1 exhibits interesting anion exchange behavior. In the presence of SCN{sup −} anions, both the bridging and free SO{sub 4}{sup 2−} anions in 1 were completely exchanged by SCN{sup −} ligands to form a 1D species [Cd(tpim){sub 2}(SCN){sub 2}] (1A), in which the SCN{sup –} moieties function as a monodentate ligand. On the other hand, when compound 1 was ion exchanged with N{sub 3}{sup −} anions in aqueous solution, the bridging SO{sub 4}{sup 2−} moieties remained intact, and only the free guest SO{sub 4}{sup 2−} were replaced by N{sub 3}{sup −} anions. The gas adsorption behavior of the activated compound 1 was also investigated. - Highlights: • An interesting anion-induced structural transformation of a sulfate-incorporated 2D Cd(II)–organic framework is reported. • The sulfate-incorporated 2D layer compound exhibits very different anion exchange behavior with respect to SCN{sup −} and N{sub 3}{sup −}. • Both the bridging and free SO{sub 4}{sup 2−} anions in the 2D structure were completely exchanged by SCN{sup −} ligands, resulting in the formation of a 1D species. However, in the case of N{sub 3}{sup −} anions, only the free guest SO{sub 4}{sup 2−} in the structure was replaced.

2D vector-cyclic deformable templates

DEFF Research Database (Denmark)

Schultz, Nette; Conradsen, Knut

1998-01-01

In this paper the theory of deformable templates is a vector cycle in 2D is described. The deformable template model originated in (Grenander, 1983) and was further investigated in (Grenander et al., 1991). A template vector distribution is induced by parameter distribution from transformation...... matrices applied to the vector cycle. An approximation in the parameter distribution is introduced. The main advantage by using the deformable template model is the ability to simulate a wide range of objects trained by e.g. their biological variations, and thereby improve restoration, segmentation...... and probabillity measurement. The case study concerns estimation of meat percent in pork carcasses. Given two cross-sectional images - one at the front and one near the ham of the carcass - the areas of lean and fat and a muscle in the lean area are measured automatically by the deformable templates....

α-Fe2O3 lithium battery anodes by nanocasting strategy from ordered 2D and 3D templates

International Nuclear Information System (INIS)

Di Lupo, F.; Gerbaldi, C.; Casino, S.; Francia, C.; Meligrana, G.; Tuel, A.; Penazzi, N.

2014-01-01

Highlights: • Nanosized α-Fe 2 O 3 lithium battery conversion anodes with tunable morphology. • Nanocasting technique using MCM-41 and MCM-48 silica moulds is adopted. • Textural/morphological characteristics define the electrochemical behaviour. • α-Fe 2 O 3 replica of MCM-41 exhibits stable capacity (∼300 mA h g −1 ) after 100 cycles. • α-Fe 2 O 3 replica of MCM-41 shows promising prospects as high-capacity Li-ion battery anode. - Abstract: Nanocasting strategy is here proposed as effective approach to tune structure and size of α-Fe 2 O 3 active nanoparticles as a promising anode material for Li-ion cells. MCM-41 and MCM-48 silicas, presenting hexagonal 2D and cubic 3D symmetry, respectively, and regular pore diameter of about 4 nm are selected as moulds. The structural–morphological and electrochemical characteristics are assessed by X-ray diffraction, transmission electron microscopy, N 2 physisorption at 77 K, cyclic voltammetry and galvanostatic discharge/charge cycling. It is here demonstrated that structural–morphological features change accordingly to the template used and careful control of the texture/particle characteristics is likely a fundamental variable noticeably affecting the cycling behaviour

Therapeutic value of 3-D printing template-assisted 125I-seed implantation in the treatment of malignant liver tumors

Directory of Open Access Journals (Sweden)

Han T

2017-07-01

Full Text Available Tao Han,1,* Xiaodan Yang,1,* Ying Xu,2,* Zhendong Zheng,1,* Ying Yan,2 Ning Wang2 1Department of Oncology, 2Department of Radiotherapy, General Hospital of Shenyang Military Region, Shenyang, China *These authors contributed equally to this work Objective: To explore the therapeutic value of 3-D printing template-assisted 125I-seed implantation in the treatment of malignant liver tumors.Materials and methods: Fifteen liver cancer patients with 47 total lesions were treated with 3-D printing template-assisted radioactive seed implantation (group A, and 25 liver-tumor patients with 66 total lesions were treated with 125I-seed implantation without a template auxiliary (group B. Operation time, in-hospital time, operation complications, dose distribution, and response rate (number were compared between the two groups. Results: Shorter operation times and better dose distribution were observed in group A than in group B, and the differences were statistically significant. The response rate after 2 months was 86.7% (13 of 15 in group A and 84% (21 of 25 in group B; differences between the two groups were not significant.Conclusion: Application of 3-D printing template-assisted radioactive seed implantation in the treatment of malignant liver tumors can help shorten operation time and optimize radiation-dose distribution, is worthy of further study, and has clinical significance. Keywords: brachytherapy, stereotactic techniques, iodine isotopes, liver, carcinoma 

Mutagenesis by alkylating agents: coding properties for DNA polymerase of poly (dC) template containing 3-methylcytosine

Energy Technology Data Exchange (ETDEWEB)

Boiteux, S.; Laval, J. (Institut Gustave-Roussy, 94 - Villejuif (France))

After treatment of poly(dC) by the simple alkylating agent (/sup 3/H)dimethylsulfate, 90 percent of the radioactivity cochromatographed with 3-methylcytosine and 10 percent with 5-methylcytosine which is the normally occurring methylated base. In order to study the influence of 3-methylcytosine on DNA replication, untreated and MDS-treated poly(dC) were used as templates for E. coli DNA polymerase I. The alkylation of poly(dC) inhibits DNA chain elongation, and does not induce any mispairing under high fidelity conditions. The alteration of DNA polymerase I fidelity by manganese ions allows some replication of 3-methylcytosine which mispairs with either dAMP or dTMP. Our results suggest that 3-methylcytosine could be responsible, at least partially, for killing and the mutagenesis observed after cell treatment by alkylating agents.

An unusual mono-substituted Keggin anion-chain based 3D framework with 24-membered macrocycles as linker units

International Nuclear Information System (INIS)

Pang Haijun; Ma Huiyuan; Yu Yan; Yang Ming; Xun Ye; Liu Bo

2012-01-01

A new compound, [Cu I (H 2 O)(Hbpp) 2 ]⊂{[Cu I (bpp)] 2 [PW 11 Cu II O 39 ]} (1) (bpp=1,3-bis(4-pyridyl)propane), has been hydrothermally synthesized and structurally characterized by single crystal X-ray diffraction. In compound 1, the unusual –A–B–A–B– array mono-substituted Keggin anion-chains and 24-membered (Cubpp) 2 cation-macrocycles are linked together to form a (2, 4) connected 3D framework with channels of ca. 9.784×7.771 Å 2 along two directions, in which the [Cu(H 2 O)(Hbpp) 2 ] coordination fragments as guest components are trapped. The photocatalytic experiments of compound 1 were performed, which show a good catalytic activity of compound 1 for photodegradation of RhB. Furthermore, the IR, TGA and electrochemical properties of compound 1 were investigated. - Graphical abstract: An unusual example of mono-substituted Keggin anion-chain based hybrid compound that possesses a 3D structure has been synthesized, which offers a feasible route for synthesis of such compounds. Highlights: ► The first example of –A–B–A–B– array mono-substituted Keggin chain is observed. ► An unusual three dimensional structure based mono-substituted Keggin anion-chains. ► The photocatalysis and electrochemical properties of the title compound were studied.

Diatomite-Templated Synthesis of Freestanding 3D Graphdiyne for Energy Storage and Catalysis Application.

Science.gov (United States)

Li, Jiaqiang; Xu, Jing; Xie, Ziqian; Gao, Xin; Zhou, Jingyuan; Xiong, Yan; Chen, Changguo; Zhang, Jin; Liu, Zhongfan

2018-05-01

Graphdiyne (GDY), a new kind of two-dimensional (2D) carbon allotropes, has extraordinary electrical, mechanical, and optical properties, leading to advanced applications in the fields of energy storage, photocatalysis, electrochemical catalysis, and sensors. However, almost all reported methods require metallic copper as a substrate, which severely limits their large-scale application because of the high cost and low specific surface area (SSA) of copper substrate. Here, freestanding three-dimensional GDY (3DGDY) is successfully prepared using naturally abundant and inexpensive diatomite as template. In addition to the intrinsic properties of GDY, the fabricated 3DGDY exhibits a porous structure and high SSA that enable it to be directly used as a lithium-ion battery anode material and a 3D scaffold to create Rh@3DGDY composites, which would hold great potential applications in energy storage and catalysts, respectively. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Experimental and computational studies on the formation of thorium-copper heterobimetallics

Energy Technology Data Exchange (ETDEWEB)

Yang, Pikun; Zhou, Enwei; Hou, Guohua; Zi, Guofu; Ding, Wanjian [Department of Chemistry, Beijing Normal University (China); Walter, Marc D. [Institut fuer Anorganische und Analytische Chemie, Technische Universitaet Braunschweig (Germany)

2016-09-19

The formation of actinide-transition metal heterobimetallics mediated by a terminal actinide imido complex was comprehensively studied. The reaction of the thorium imido complex [(η{sup 5}-C{sub 5}Me{sub 5}){sub 2}Th=N(mesityl)(DMAP)] (3), prepared from [(η{sup 5}-C{sub 5}Me{sub 5}){sub 2}ThMe{sub 2}] (1) and mesitylNH{sub 2} or [(η{sup 5}-C{sub 5}Me{sub 5}){sub 2}Th(NHmesityl){sub 2}] (2) in the presence of 4-(dimethylamino)pyridine (DMAP), with copper(I) halides gave the first thorium-copper heterobimetallic compounds [(η{sup 5}-C{sub 5}Me{sub 5}){sub 2}Th(X){N(mesityl)Cu(DMAP)}] (X=Cl (4), Br (5), I (6)). Complexes 4-6 feature an unusual geometry with a short Th-Cu distance, which DFT studies attribute to a weak donor-acceptor bond from the Cu{sup +} atom to the electropositive Th{sup 4+} atom. They are reactive species, as was shown by their reaction with the dimethyl complex [(η{sup 5}-C{sub 5}Me{sub 5}){sub 2}ThMe{sub 2}] (1). Furthermore, a comparison between Th and early transition metals confirmed that Th{sup 4+} exhibits distinctively different reactivity from d-transition metals. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Preparation of Cationic MOFs with Mobile Anions by Anion Stripping to Remove 2,4-D from Water

Directory of Open Access Journals (Sweden)

Tao Chen

2017-07-01

Full Text Available A cationic porous framework with mobile anions (MIL-101(Cr-Cl was easily and successfully synthesized by utilizing the stronger affinity of F− to Al3+ than Cr3+ in the charge-balanced framework of MIL-101(Cr. The structure, morphology and porosity of MIL-101(Cr-Cl were characterized. The obtained new materials retain the high surface area, good thermostability, and structure topology of MIL-101(Cr. With the mobile Cl− anion, MIL-101(Cr-Cl can be used as an ion-exchange material for anionic organic pollutions. In this work, 2,4-dichlorophenoxyacetic acid (2,4-D was used as a model to test the absorption performance of this new material. This new material exhibited improved adsorbability compared to that of the original metal-organic frameworks (MOFs. At the same time, this material also shows high anti-interference performance with changing solution pH.

Synthesis of hydroxyapatite particles in catanionic mixed surfactants template

International Nuclear Information System (INIS)

Tari, Nesa Esmaeilian; Kashani Motlagh, Mohammad M.; Sohrabi, Beheshteh

2011-01-01

Highlights: ►The mixture of cetyltrimethyl ammonium bromide (CTAB) and sodium dodecyl sulfate (SDS) with different ratio were used as the template for synthesizing HAP particles. ► The overall morphology of the obtained powders at anionic-rich region (SDS:CTAB, 99:1) solution is rod like with high regularity. ► In the presence of cationic rich region (SDS:CTAB, 1:99) the resulted particles was sheet like. ► The resulted HAP nano particles in the presence of SDS were rod like but their morphology was less oriented than anionic-rich region. - Abstract: Different morphologies of nano hydroxyapatite particles, Ca 10 (PO 4 ) 6 (OH) 2 (HAP) are prepared by precipitation method using CaCl 2 and H 3 PO 4 (water phase) and the mixture of cationic surfactant cetyltrimethyl ammonium bromide (CTAB) and anionic one sodium dodecyl sulfate (SDS) as template. The mixture of these surfactants in two regions of cationic-rich and anionic-rich form the various aggregations as template. The results show that by changing the ratio of cationic to anionic surfactant in the mixture the morphology of the nano HAP can be controlled. The nano structure of products is studied by the means of X-ray diffraction (XRD), Fourier transmission infrared spectrometer (FT-IR) and scanning electron microscopy (SEM). With this system we could synthesize nano particles of hydroxyapatite with high crystallinity and least agglomeration.

Synthesis of hydroxyapatite particles in catanionic mixed surfactants template

Energy Technology Data Exchange (ETDEWEB)

Tari, Nesa Esmaeilian [Department of Chemistry, Iran University of Science and Technology, Resalat Square, Hengam Street, Tehran (Iran, Islamic Republic of); Kashani Motlagh, Mohammad M., E-mail: M.Kashani@iust.ac.ir [Department of Chemistry, Iran University of Science and Technology, Resalat Square, Hengam Street, Tehran (Iran, Islamic Republic of); Sohrabi, Beheshteh [Department of Chemistry, Iran University of Science and Technology, Resalat Square, Hengam Street, Tehran (Iran, Islamic Republic of)

2011-12-15

Highlights: Black-Right-Pointing-Pointer The mixture of cetyltrimethyl ammonium bromide (CTAB) and sodium dodecyl sulfate (SDS) with different ratio were used as the template for synthesizing HAP particles. Black-Right-Pointing-Pointer The overall morphology of the obtained powders at anionic-rich region (SDS:CTAB, 99:1) solution is rod like with high regularity. Black-Right-Pointing-Pointer In the presence of cationic rich region (SDS:CTAB, 1:99) the resulted particles was sheet like. Black-Right-Pointing-Pointer The resulted HAP nano particles in the presence of SDS were rod like but their morphology was less oriented than anionic-rich region. - Abstract: Different morphologies of nano hydroxyapatite particles, Ca{sub 10}(PO{sub 4}){sub 6}(OH){sub 2} (HAP) are prepared by precipitation method using CaCl{sub 2} and H{sub 3}PO{sub 4} (water phase) and the mixture of cationic surfactant cetyltrimethyl ammonium bromide (CTAB) and anionic one sodium dodecyl sulfate (SDS) as template. The mixture of these surfactants in two regions of cationic-rich and anionic-rich form the various aggregations as template. The results show that by changing the ratio of cationic to anionic surfactant in the mixture the morphology of the nano HAP can be controlled. The nano structure of products is studied by the means of X-ray diffraction (XRD), Fourier transmission infrared spectrometer (FT-IR) and scanning electron microscopy (SEM). With this system we could synthesize nano particles of hydroxyapatite with high crystallinity and least agglomeration.

Mixed La-Li heterobimetallic complexes for tertiary nitroaldol resolution.

Science.gov (United States)

Tosaki, Shin-ya; Hara, Keiichi; Gnanadesikan, Vijay; Morimoto, Hiroyuki; Harada, Shinji; Sugita, Mari; Yamagiwa, Noriyuki; Matsunaga, Shigeki; Shibasaki, Masakatsu

2006-09-13

A kinetic resolution of tertiary nitroaldols derived from simple ketones is described. Mixed BINOL/biphenol La-Li heterobimetallic complexes gave the best selectivity in retro-nitroaldol reactions of racemic tertiary nitroaldols. By using a mixture of La-Li3-(1a)3 complex (LLB 2a) and La-Li3-(1b)3 (LLB* 2b) complex in a ratio of 2/1, chiral tertiary nitroaldols were obtained in 80-97% ee and 30-47% recovery yield.

A novel 3D template for mandible and maxilla reconstruction: Rapid prototyping using stereolithography

Science.gov (United States)

Kumta, Samir; Kumta, Monica; Jain, Leena; Purohit, Shrirang; Ummul, Rani

2015-01-01

Introduction: Replication of the exact three-dimensional (3D) structure of the maxilla and mandible is now a priority whilst attempting reconstruction of these bones to attain a complete functional and aesthetic rehabilitation. We hereby present the process of rapid prototyping using stereolithography to produce templates for modelling bone grafts and implants for maxilla/mandible reconstructions, its applications in tumour/trauma, and outcomes for primary and secondary reconstruction. Materials and Methods: Stereolithographic template-assisted reconstruction was used on 11 patients for the reconstruction of the mandible/maxilla primarily following tumour excision and secondarily for the realignment of post-traumatic malunited fractures or deformity corrections. Data obtained from the computed tomography (CT) scans with 1-mm resolution were converted into a computer-aided design (CAD) using the CT Digital Imaging and Communications in Medicine (DICOM) data. Once a CAD model was constructed, it was converted into a stereolithographic format and then processed by the rapid prototyping technology to produce the physical anatomical model using a resin. This resin model replicates the native mandible, which can be thus used off table as a guide for modelling the bone grafts. Discussion: This conversion of two-dimensional (2D) data from CT scan into 3D models is a very precise guide to shaping the bone grafts. Further, this CAD can reconstruct the defective half of the mandible using the mirror image principle, and the normal anatomical model can be created to aid secondary reconstructions. Conclusion: This novel approach allows a precise translation of the treatment plan directly to the surgical field. It is also an important teaching tool for implant moulding and fixation, and helps in patient counselling. PMID:26933279

A novel 3D template for mandible and maxilla reconstruction: Rapid prototyping using stereolithography.

Science.gov (United States)

Kumta, Samir; Kumta, Monica; Jain, Leena; Purohit, Shrirang; Ummul, Rani

2015-01-01

Replication of the exact three-dimensional (3D) structure of the maxilla and mandible is now a priority whilst attempting reconstruction of these bones to attain a complete functional and aesthetic rehabilitation. We hereby present the process of rapid prototyping using stereolithography to produce templates for modelling bone grafts and implants for maxilla/mandible reconstructions, its applications in tumour/trauma, and outcomes for primary and secondary reconstruction. Stereolithographic template-assisted reconstruction was used on 11 patients for the reconstruction of the mandible/maxilla primarily following tumour excision and secondarily for the realignment of post-traumatic malunited fractures or deformity corrections. Data obtained from the computed tomography (CT) scans with 1-mm resolution were converted into a computer-aided design (CAD) using the CT Digital Imaging and Communications in Medicine (DICOM) data. Once a CAD model was constructed, it was converted into a stereolithographic format and then processed by the rapid prototyping technology to produce the physical anatomical model using a resin. This resin model replicates the native mandible, which can be thus used off table as a guide for modelling the bone grafts. This conversion of two-dimensional (2D) data from CT scan into 3D models is a very precise guide to shaping the bone grafts. Further, this CAD can reconstruct the defective half of the mandible using the mirror image principle, and the normal anatomical model can be created to aid secondary reconstructions. This novel approach allows a precise translation of the treatment plan directly to the surgical field. It is also an important teaching tool for implant moulding and fixation, and helps in patient counselling.

A novel 3D template for mandible and maxilla reconstruction: Rapid prototyping using stereolithography

Directory of Open Access Journals (Sweden)

Samir Kumta

2015-01-01

Full Text Available Introduction: Replication of the exact three-dimensional (3D structure of the maxilla and mandible is now a priority whilst attempting reconstruction of these bones to attain a complete functional and aesthetic rehabilitation. We hereby present the process of rapid prototyping using stereolithography to produce templates for modelling bone grafts and implants for maxilla/mandible reconstructions, its applications in tumour/trauma, and outcomes for primary and secondary reconstruction. Materials and Methods: Stereolithographic template-assisted reconstruction was used on 11 patients for the reconstruction of the mandible/maxilla primarily following tumour excision and secondarily for the realignment of post-traumatic malunited fractures or deformity corrections. Data obtained from the computed tomography (CT scans with 1-mm resolution were converted into a computer-aided design (CAD using the CT Digital Imaging and Communications in Medicine (DICOM data. Once a CAD model was constructed, it was converted into a stereolithographic format and then processed by the rapid prototyping technology to produce the physical anatomical model using a resin. This resin model replicates the native mandible, which can be thus used off table as a guide for modelling the bone grafts. Discussion: This conversion of two-dimensional (2D data from CT scan into 3D models is a very precise guide to shaping the bone grafts. Further, this CAD can reconstruct the defective half of the mandible using the mirror image principle, and the normal anatomical model can be created to aid secondary reconstructions. Conclusion: This novel approach allows a precise translation of the treatment plan directly to the surgical field. It is also an important teaching tool for implant moulding and fixation, and helps in patient counselling.

Guided Autotransplantation of Teeth: A Novel Method Using Virtually Planned 3-dimensional Templates.

Science.gov (United States)

Strbac, Georg D; Schnappauf, Albrecht; Giannis, Katharina; Bertl, Michael H; Moritz, Andreas; Ulm, Christian

2016-12-01

The aim of this study was to introduce an innovative method for autotransplantation of teeth using 3-dimensional (3D) surgical templates for guided osteotomy preparation and donor tooth placement. This report describes autotransplantation of immature premolars as treatment of an 11-year-old boy having suffered severe trauma with avulsion of permanent maxillary incisors. This approach uses modified methods from guided implant surgery by superimposition of Digital Imaging and Communications in Medicine files and 3D data sets of the jaws in order to predesign 3D printed templates with the aid of a fully digital workflow. The intervention in this complex case could successfully be accomplished by performing preplanned virtual transplantations with guided osteotomies to prevent bone loss and ensure accurate donor teeth placement in new recipient sites. Functional and esthetic restoration could be achieved by modifying methods used in guided implant surgery and prosthodontic rehabilitation. The 1-year follow-up showed vital natural teeth with physiological clinical and radiologic parameters. This innovative approach uses the latest diagnostic methods and techniques of guided implant surgery, enabling the planning and production of 3D printed surgical templates. These accurate virtually predesigned surgical templates could facilitate autotransplantation in the future by full implementation of recommended guidelines, ensuring an atraumatic surgical protocol. Copyright © 2016 American Association of Endodontists. Published by Elsevier Inc. All rights reserved.

Four Novel Zn (II Coordination Polymers Based on 4′-Ferrocenyl-3,2′:6′,3′′-Terpyridine: Engineering a Switch from 1D Helical Polymer Chain to 2D Network by Coordination Anion Modulation

Directory of Open Access Journals (Sweden)

Lufei Xiao

2017-11-01

Full Text Available Four novel ZnII coordination polymers, [(ZnCl22(L2]n (1, [(ZnBr22(L2]n (2, and [(ZnI22(L2]n (3 and {[Zn(SCN2]1.5(L3}n (4, have been synthesized based on 4′-ferrocenyl-3,2′:6′,3′′-terpyridine with ZnII ions and different coordination anions under similar ambient conditions. Their structures have been confirmed using single crystal X-ray diffraction analysis, showing that complexes 1–3 are one-dimensional (1D double-stranded metal ion helical polymer chains and complex 4 is of a two-dimensional (2D network. The structural transformations of them from a 1D polymer chain to a 2D network under the influence of the coordination anions has been systematic investigated. Furthermore, the optical band gaps have been measured by optical diffuse reflectance spectroscopy, revealing that the ligand and the complexes should have semiconductor properties.

Synthesis, structure, and photoluminescence properties of an organically-templated uranyl selenite

Energy Technology Data Exchange (ETDEWEB)

Liu, Dong-Sheng; Kuang, Han-Mao; Chen, Wen-Tong; Luo, Qiu-Yan; Sui, Yan [Institute of Applied Chemistry, School of Chemistry and Chemical Engineering, Jinggangshan University, Ji' an, Jiangxi 343009 (China)

2015-09-15

The organically-templated uranyl selenite, (H{sub 2}en)[(UO{sub 2})(SeO{sub 3})(HSeO{sub 3})](NO{sub 3}).0.5H{sub 2}O (1) (en = 1,2-ethylenediamine) was synthesized and characterized by elemental analyses, IR spectroscopy, TG, and single-crystal X-ray diffraction. Compound 1 crystallizes in the orthorhombic system, space group Pbca, with a = 13.170(3) Aa, b = 11.055(2) Aa, c = 18.009(4) Aa, V = 2621.8(9) Aa{sup 3}, M = 1316.19, Z = 4, D{sub cal} = 3.334 g.cm{sup -3}, μ(Mo-K{sub α}) = 17.998 mm{sup -1}, GOF = 1.059, R{sub 1} = 0.0263, wR{sub 2} = 0.0532 [I>2σ(I)]. The X-ray diffraction analysis reveals that compound 1 has a three-dimensional (3D) supramolecular structure. It contains negatively charged [UO{sub 2}(HSeO{sub 3})(SeO{sub 3})]{sup -} inorganic anion layers and is balanced by [H{sub 2}en]{sup 2+} cations and NO{sub 3}{sup -} anions located in the interlayers. Furthermore, the photoluminescence properties of 1 were investigated. (Copyright copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Well log and seismic data analysis for complex pore-structure carbonate reservoir using 3D rock physics templates

Science.gov (United States)

Li, Hongbing; Zhang, Jiajia

2018-04-01

The pore structure in heterogeneous carbonate rock is usually very complex. This complex pore system makes the relationship between the velocity and porosity of the rock highly scattered, so that for the classical two-dimensional rock physics template (2D RPT) it is not enough to accurately describe the quantitative relationship between the rock elastic parameters of this kind of reservoir and its porosity and water saturation. Therefore it is possible to attribute the effect of pore type to that of the porosity or water saturation, and leads to great deviations when applying such a 2D RPT to predict the porosity and water saturation in seismic reservoir prediction and hydrocarbon detection. This paper first presents a method to establish a new three-dimensional rock physics template (3D RPT) by integrating the Gassmann equations and the porous rock physics model, and use it to characterize the quantitative relation between rock elastic properties and the reservoir parameters including the pore aspect ratio, porosity and water saturation, and to predict these parameters from the known elastic properties. The test results on the real logging and seismic inversion data show that the 3D RPT can accurately describe the variations of elastic properties with the porosity, water saturation and pore-structure parameters, and effectively improve the accuracy of reservoir parameters prediction.

α-Fe{sub 2}O{sub 3} lithium battery anodes by nanocasting strategy from ordered 2D and 3D templates

Energy Technology Data Exchange (ETDEWEB)

Di Lupo, F. [GAME Lab, Department of Applied Science and Technology – DISAT, Politecnico di Torino, C.so Duca degli Abruzzi 24, 10129 Turin (Italy); Gerbaldi, C., E-mail: claudio.gerbaldi@polito.it [GAME Lab, Department of Applied Science and Technology – DISAT, Politecnico di Torino, C.so Duca degli Abruzzi 24, 10129 Turin (Italy); Casino, S.; Francia, C.; Meligrana, G. [GAME Lab, Department of Applied Science and Technology – DISAT, Politecnico di Torino, C.so Duca degli Abruzzi 24, 10129 Turin (Italy); Tuel, A. [Institut de Recherches sur la Catalyse, IRC-CNRS (UPR 5401), 2 Avenue Albert Einstein, 69626 Villeurbanne Cedex (France); Penazzi, N. [GAME Lab, Department of Applied Science and Technology – DISAT, Politecnico di Torino, C.so Duca degli Abruzzi 24, 10129 Turin (Italy)

2014-12-05

Highlights: • Nanosized α-Fe{sub 2}O{sub 3} lithium battery conversion anodes with tunable morphology. • Nanocasting technique using MCM-41 and MCM-48 silica moulds is adopted. • Textural/morphological characteristics define the electrochemical behaviour. • α-Fe{sub 2}O{sub 3} replica of MCM-41 exhibits stable capacity (∼300 mA h g{sup −1}) after 100 cycles. • α-Fe{sub 2}O{sub 3} replica of MCM-41 shows promising prospects as high-capacity Li-ion battery anode. - Abstract: Nanocasting strategy is here proposed as effective approach to tune structure and size of α-Fe{sub 2}O{sub 3} active nanoparticles as a promising anode material for Li-ion cells. MCM-41 and MCM-48 silicas, presenting hexagonal 2D and cubic 3D symmetry, respectively, and regular pore diameter of about 4 nm are selected as moulds. The structural–morphological and electrochemical characteristics are assessed by X-ray diffraction, transmission electron microscopy, N{sub 2} physisorption at 77 K, cyclic voltammetry and galvanostatic discharge/charge cycling. It is here demonstrated that structural–morphological features change accordingly to the template used and careful control of the texture/particle characteristics is likely a fundamental variable noticeably affecting the cycling behaviour.

Nodule Detection in a Lung Region that's Segmented with Using Genetic Cellular Neural Networks and 3D Template Matching with Fuzzy Rule Based Thresholding

International Nuclear Information System (INIS)

Ozekes, Serhat; Osman, Onur; Ucan, N.

2008-01-01

The purpose of this study was to develop a new method for automated lung nodule detection in serial section CT images with using the characteristics of the 3D appearance of the nodules that distinguish themselves from the vessels. Lung nodules were detected in four steps. First, to reduce the number of region of interests (ROIs) and the computation time, the lung regions of the CTs were segmented using Genetic Cellular Neural Networks (G-CNN). Then, for each lung region, ROIs were specified with using the 8 directional search; +1 or -1 values were assigned to each voxel. The 3D ROI image was obtained by combining all the 2-Dimensional (2D) ROI images. A 3D template was created to find the nodule-like structures on the 3D ROI image. Convolution of the 3D ROI image with the proposed template strengthens the shapes that are similar to those of the template and it weakens the other ones. Finally, fuzzy rule based thresholding was applied and the ROI's were found. To test the system's efficiency, we used 16 cases with a total of 425 slices, which were taken from the Lung Image Database Consortium (LIDC) dataset. The computer aided diagnosis (CAD) system achieved 100% sensitivity with 13.375 FPs per case when the nodule thickness was greater than or equal to 5.625 mm. Our results indicate that the detection performance of our algorithm is satisfactory, and this may well improve the performance of computer aided detection of lung nodules

Estimation of πd-Interactions in Organic Conductors Including Magnetic Anions

Science.gov (United States)

Mori, Takehiko; Katsuhara, Mao

2002-03-01

Magnetic interactions in organic conductors including magnetic anions, such as λ-(BETS)2FeCl4 and κ-(BETS)2FeX4 [X = Cl and Br], are estimated from intermolecular overlap integrals; the overlaps between anions afford Jdd, and those between anions and donors give Jπ d. From this, the most stable spin alignments are decided, and such quantities as the Néel and Weiss temperatures, as well as the magnitude of spin polarization on the π-molecules are evaluated on the basis of the mean-field theory of πd-systems. The calculation is extended to several other πd-conductors, which are classified depending on the relative magnitudes of the direct dd- and indirect πd-interactions.

Developing Customized Dental Miniscrew Surgical Template from Thermoplastic Polymer Material Using Image Superimposition, CAD System, and 3D Printing

OpenAIRE

Wang, Yu-Tzu; Yu, Jian-Hong; Lo, Lun-Jou; Hsu, Pin-Hsin; Lin, CHun-Li

2017-01-01

This study integrates cone-beam computed tomography (CBCT)/laser scan image superposition, computer-aided design (CAD), and 3D printing (3DP) to develop a technology for producing customized dental (orthodontic) miniscrew surgical templates using polymer material. Maxillary bone solid models with the bone and teeth reconstructed using CBCT images and teeth and mucosa outer profile acquired using laser scanning were superimposed to allow miniscrew visual insertion planning and permit surgical ...

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

Science.gov (United States)

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

2018-01-28

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

Template Assembly for Detailed Urban Reconstruction

KAUST Repository

Nan, Liangliang

2015-05-04

We propose a new framework to reconstruct building details by automatically assembling 3D templates on coarse textured building models. In a preprocessing step, we generate an initial coarse model to approximate a point cloud computed using Structure from Motion and Multi View Stereo, and we model a set of 3D templates of facade details. Next, we optimize the initial coarse model to enforce consistency between geometry and appearance (texture images). Then, building details are reconstructed by assembling templates on the textured faces of the coarse model. The 3D templates are automatically chosen and located by our optimization-based template assembly algorithm that balances image matching and structural regularity. In the results, we demonstrate how our framework can enrich the details of coarse models using various data sets.

Role of Anions Associated with the Formation and Properties of Silver Clusters.

Science.gov (United States)

Wang, Quan-Ming; Lin, Yu-Mei; Liu, Kuan-Guan

2015-06-16

Metal clusters have been very attractive due to their aesthetic structures and fascinating properties. Different from nanoparticles, each cluster of a macroscopic sample has a well-defined structure with identical composition, size, and shape. As the disadvantages of polydispersity are ruled out, informative structure-property relationships of metal clusters can be established. The formation of a high-nuclearity metal cluster involves the organization of metal ions into a complex entity in an ordered way. To achieve controllable preparation of metal clusters, it is helpful to introduce a directing agent in the formation process of a cluster. To this end, anion templates have been used to direct the formation of high nuclearity clusters. In this Account, the role of anions played in the formation of a variety of silver clusters has been reviewed. Silver ions are positively charged, so anionic species could be utilized to control the formation of silver clusters on the basis of electrostatic interactions, and the size and shape of the resulted clusters can be dictated by the templating anions. In addition, since the anion is an integral component in the silver clusters described, the physical properties of the clusters can be modulated by functional anions. The templating effects of simple inorganic anions and polyoxometales are shown in silver alkynyl clusters and silver thiolate clusters. Intercluster compounds are also described regarding the importance of anions in determining the packing of the ion pairs and making contribution to electron communications between the positive and negative counterparts. The role of the anions is threefold: (a) an anion is advantageous in stabilizing a cluster via balancing local positive charges of the metal cations; (b) an anion template could help control the size and shape of a cluster product; (c) an anion can be a key factor in influencing the function of a cluster through bringing in its intrinsic properties. Properties

Craniofacial Reconstruction by a Cost-Efficient Template-Based Process Using 3D Printing

Directory of Open Access Journals (Sweden)

Bilal Msallem, MD, DMD

2017-11-01

Full Text Available Summary:. Craniofacial defects often result in aesthetic and functional deficits, which affect the patient’s psyche and wellbeing. Patient-specific implants remain the optimal solution, but their use is limited or impractical due to their high costs. This article describes a fast and cost-efficient workflow of in-house manufactured patient-specific implants for craniofacial reconstruction and cranioplasty. As a proof of concept, we present a case of reconstruction of a craniofacial defect with involvement of the supraorbital rim. The following hybrid manufacturing process combines additive manufacturing with silicone molding and an intraoperative, manual fabrication process. A computer-aided design template is 3D printed from thermoplastics by a fused deposition modeling 3D printer and then silicone molded manually. After sterilization of the patient-specific mold, it is used intraoperatively to produce an implant from polymethylmethacrylate. Due to the combination of these 2 straightforward processes, the procedure can be kept very simple, and no advanced equipment is needed, resulting in minimal financial expenses. The whole fabrication of the mold is performed within approximately 2 hours depending on the template’s size and volume. This reliable technique is easy to adopt and suitable for every health facility, especially those with limited financial resources in less privileged countries, enabling many more patients to profit from patient-specific treatment.

Synthesis of a 3D lanthanum(III) MOFs as a multi-chemosensor to Cr(VI)-containing anion and Fe(III) cation based on a flexible ligand

Science.gov (United States)

Ma, Yang-Min; Liu, Tong; Huang, Wen-Huan

2018-02-01

Based on La(NO3)3·6H2O and 4,4‧-((5-carboxy-1,3-phenylene)bis(oxy))dibenzoic acid (H3cpbda), a 3D porous MOFs, [La(cpbda)(H2O)1.5]n (1), was synthesized by hydrothermal method and further characterized by single-crystal X-ray diffraction, power X-ray diffraction, IR spectroscopy, thermal-gravimetric analysis and fluorescence spectroscopy. Owing to its good stabilities and fluorescence property, the sensing experiments on sixteen cations and eleven anions were implemented. Moreover, the further titration processes show 1 can sensitively detect the Fe(III) cation and Cr(VI)-containing anions by quenching responses.

Joomla! 3 template essentials

CERN Document Server

Frankowski, Pawel

2013-01-01

Using this hands-on, step-by step tutorial filled with practical examples, the readers will be able to create beautiful templates and themes for your websites that will make them stand out from others.This book is written for all of you who wish to create your own unique templates for Joomla! 3.x. This book can be used by Joomla! administrators or visual designers (with no programming experience) or those of you who are used to working with common web developer tools like HTML/CSS editors for coding purposes. You would need basic knowledge of Joomla! and some knowledge of CSS and HTML.

Computer-assisted anatomical placement of a double-bundle ACL through 3D-fitting of a statistically generated femoral template into individual knee geometry

NARCIS (Netherlands)

Luites, J. W. H.; Wymenga, A. B.; Sati, M.; Bourquin, Y.; Blankevoort, L.; van der Venne, R.; Kooloos, J. G. M.; Staubli, H. U.

2000-01-01

Femoral graft placement is an important factor in the success of ACL-reconstruction. Besides improving the accuracy of femoral tunnel placement, Computer Assisted Surgery (CAS) can be used to determine the anatomical Location. This requires a 3D femoral template with the position of the anatomical

Construction of programmable interconnected 3D microfluidic networks

International Nuclear Information System (INIS)

Hunziker, Patrick R; Wolf, Marc P; Wang, Xueya; Zhang, Bei; Marsch, Stephan; Salieb-Beugelaar, Georgette B

2015-01-01

Microfluidic systems represent a key-enabling platform for novel diagnostic tools for use at the point-of-care in clinical contexts as well as for evolving single cell diagnostics. The design of 3D microfluidic systems is an active field of development, but construction of true interconnected 3D microfluidic networks is still a challenge, in particular when the goal is rapid prototyping, accurate design and flexibility. We report a novel approach for the construction of programmable 3D microfluidic systems consisting of modular 3D template casting of interconnected threads to allow user-programmable flow paths and examine its structural characteristics and its modular function. To overcome problems with thread template casting reported in the literature, low-surface-energy polymer threads were used, that allow solvent-free production. Connected circular channels with excellent roundness and low diameter variability were created. Variable channel termination allowed programming a flow path on-the-fly, thus rendering the resulting 3D microfluidic systems highly customizable even after production. Thus, construction of programmable/reprogrammable fully 3D microfluidic systems by template casting of a network of interconnecting threads is feasible, leads to high-quality and highly reproducible, complex 3D geometries. (paper)

Heterometallic modular metal-organic 3D frameworks assembled via new tris-β-diketonate metalloligands: nanoporous materials for anion exchange and scaffolding of selected anionic guests.

Science.gov (United States)

Carlucci, Lucia; Ciani, Gianfranco; Maggini, Simona; Proserpio, Davide M; Visconti, Marco

2010-11-02

The modular engineering of heterometallic nanoporous metal-organic frameworks (MOFs) based on novel tris-chelate metalloligands, prepared using the functionalised β-diketone 1,3-bis(4'-cyanophenyl)-1,3-propanedione (HL), is described. The complexes [M(III)L(3)] (M=Fe(3+), Co(3+)) and [M(II)L(3)](NEt(4)) (M=Mn(2+), Co(2+), Zn(2+), Cd(2+)) have been synthesised and characterised, all of which exhibit a distorted octahedral chiral structure. The presence of six exo-oriented cyano donor groups on each complex makes it a suitable building block for networking through interactions with external metal ions. We have prepared two families of MOFs by reacting the metalloligands [M(III)L(3)] and [M(II)L(3)](-) with many silver salts AgX (X=NO(3)(-), BF(4)(-), PF(6)(-), AsF(6)(-), SbF(6)(-), CF(3)SO(3)(-), tosylate), specifically the [M(III)L(3)Ag(3)]X(3)·Solv and [M(II)L(3)Ag(3)]X(2)·Solv network species. Very interestingly, all of these network species exhibit the same type of 3D structure and crystallise in the same trigonal space group with similar cell parameters, in spite of the different metal ions, ionic charges and X(-) counteranions of the silver salts. We have also succeeded in synthesising trimetallic species such as [Zn(x)Fe(y)L(3)Ag(3)](ClO(4))((2x+3y))·Solv and [Zn(x)Cd(y)L(3)Ag(3)](ClO(4))(2)·Solv (with x+y=1). All of the frameworks can be described as sixfold interpenetrated pcu nets, considering the Ag(+) ions as simple digonal spacers. Each individual net is homochiral, containing only Δ or Λ nodes; the whole array contains three nets of type Δ and three nets of type Λ. Otherwise, taking into account the presence of weak Ag-C σ bonds involving the central carbon atoms of the β-diketonate ligands of adjacent nets, the six interpenetrating pcu networks are joined into a unique non-interpenetrated six-connected frame with the rare acs topology. The networks contain large parallel channels of approximate hexagonal-shaped sections that represent 37

Easy access to heterobimetallic complexes for medical imaging applications via microwave-enhanced cycloaddition

Directory of Open Access Journals (Sweden)

Nicolas Desbois

2015-11-01

Full Text Available The Cu(I-catalysed Huisgen cycloaddition, known as “click” reaction, has been applied to the synthesis of a range of triazole-linked porphyrin/corrole to DOTA/NOTA derivatives. Microwave irradiation significantly accelerates the reaction. The synthesis of heterobimetallic complexes was easily achieved in up to 60% isolated yield. Heterobimetallic complexes were easily prepared as potential MRI/PET (SPECT bimodal contrast agents incorporating one metal (Mn, Gd for the enhancement of contrast for MRI applications and one “cold” metal (Cu, Ga, In for future radionuclear imaging applications. Preliminary relaxivity measurements showed that the reported complexes are promising contrast agents (CA in MRI.

Design Application Translates 2-D Graphics to 3-D Surfaces

Science.gov (United States)

2007-01-01

Fabric Images Inc., specializing in the printing and manufacturing of fabric tension architecture for the retail, museum, and exhibit/tradeshow communities, designed software to translate 2-D graphics for 3-D surfaces prior to print production. Fabric Images' fabric-flattening design process models a 3-D surface based on computer-aided design (CAD) specifications. The surface geometry of the model is used to form a 2-D template, similar to a flattening process developed by NASA's Glenn Research Center. This template or pattern is then applied in the development of a 2-D graphic layout. Benefits of this process include 11.5 percent time savings per project, less material wasted, and the ability to improve upon graphic techniques and offer new design services. Partners include Exhibitgroup/Giltspur (end-user client: TAC Air, a division of Truman Arnold Companies Inc.), Jack Morton Worldwide (end-user client: Nickelodeon), as well as 3D Exhibits Inc., and MG Design Associates Corp.

Self-assembled 3D-hierarchical structure Cu2ZnSnS4 photocathodes by tuning anion ratios in precursor solution

International Nuclear Information System (INIS)

Wen, Xin; Shao, Hansen; Fu, Gao; Zhou, Yong; Zou, Zhigang; Luo, Wenjun; Guan, Zhongjie

2016-01-01

Cu 2 ZnSnS 4 (CZTS) is one of the most promising light capture materials for solar cells or solar fuels. Construction of 3D hierarchical structure is very important for efficient optoelectronic devices. It is challenging to directly fabricate 3D hierarchical structure CZTS film by a facile solution method. Herein, we present a one-step sol–gel method for fabrication of CZTS thin films with 3D hierarchical structures. For the first time, it is found that the morphologies of thin films can be adjusted between dense, porous and 3D hierarchical structures by tuning anion ratios of Cl − /Ac − in precursor solution. Further analysis suggests the formation of intermediate phases of SnO 2 nanoparticles and SnS 2 nanosheets by tuning ratios of Cl − /Ac − in precursor solution, which has important effects on the formation of different nanostructures of CZTS. This study can deepen understanding of anion’ effect on morphologies of samples using a solution method and forms a reference to prepare novel nanostructures of other materials. (paper)

ZnO template strategy for the synthesis of 3D interconnected graphene nanocapsules from coal tar pitch as supercapacitor electrode materials

Science.gov (United States)

He, Xiaojun; Li, Xiaojing; Ma, Hao; Han, Jiufeng; Zhang, Hao; Yu, Chang; Xiao, Nan; Qiu, Jieshan

2017-02-01

3D interconnected graphene nanocapsules (GNCs) were prepared from diverse aromatic hydrocarbons by a nano-ZnO-template strategy coupled with in-situ KOH activation technique. The as-made graphene networks feature thin carbonaceous shells with well-balanced micropores and mesopores. Such 3D porous networks provide freeways for good electron conduction, short pores for ion fast transport, and abundant micropores for ion adsorption. As the electrodes in supercapacitors, the unique 3D GNCs show a high capacitance of 277 F g-1 at 0.05 A g-1, a good rate performance of 194 F g-1 at 20 A g-1, and an excellent cycle stability with over 97.4% capacitance retention after 15000 cycles in 6 M KOH electrolyte. This synthesis strategy paves a universal way for mass production of 3D graphene materials from diverse aromatic hydrocarbon sources including coal tar pitch and petroleum pitch for high performance supercapacitors as well as support and sorbent.

Discovery of a cyclic 6 + 6 hexamer of d-biotin and formaldehyde

DEFF Research Database (Denmark)

Lisbjerg, Micke; Jessen, Bo M.; Rasmussen, Brian

2014-01-01

The discovery of receptors using templated synthesis enables the selection of strong receptors from complex mixtures. In this contribution we describe a study of the condensation of d-biotin and formaldehyde in acidic water. We have discovered that halide anions template the formation of a single...... isomer of a 6 + 6 macrocycle. The macrocycle (biotin[6]uril) is water-soluble, chiral and binds halide anions (iodide, bromide and chloride) with selectivity for iodide in water, and it can be isolated on a gram scale in a one-pot reaction in 63% yield....

Self-Assembly Template Driven 3D Inverse Opal Microspheres Functionalized with Catalyst Nanoparticles Enabling a Highly Efficient Chemical Sensing Platform.

Science.gov (United States)

Wang, Tianshuang; Can, Inci; Zhang, Sufang; He, Junming; Sun, Peng; Liu, Fangmeng; Lu, Geyu

2018-02-14

The design of semiconductor metal oxides (SMOs) with well-ordered porous structure has attracted tremendous attention owing to their larger specific surface area. Herein, three-dimensional inverse opal In 2 O 3 microspheres (3D-IO In 2 O 3 MSs) were fabricated through one-step ultrasonic spray pyrolysis (USP) which employed self-assembly sulfonated polystyrene (S-PS) spheres as a sacrificial template. The spherical pores observed in the 3D-IO In 2 O 3 MSs had diameters of about 4 and 80 nm. Subsequently, the catalytic palladium oxide nanoparticles (PdO NPs) were loaded on 3D-IO In 2 O 3 MSs via a simple impregnation method, and their gas sensing properties were investigated. In a comparison with pristine 3D-IO In 2 O 3 MSs, the 3D-IO PdO@In 2 O 3 MSs exhibited a 3.9 times higher response (R air /R gas = 50.9) to 100 ppm acetone at 250 °C and a good acetone selectivity. The detection limit for acetone could extend down to ppb level. Furthermore, the 3D-IO PdO@In 2 O 3 MSs-based sensor also possess good long-term stability. The extraordinary sensing performance can be attributed to the novel 3D periodic porous structure, highly three-dimensional interconnection, larger specific surface area, size-tunable (meso- and macroscale) bimodal pores, and PdO NP catalysts.

Enzymatic methylation of band 3 anion transporter in intact human erythrocytes

International Nuclear Information System (INIS)

Lou, L.L.; Clarke, S.

1987-01-01

Band 3, the anion transport protein of erythrocyte membranes, is a major methyl-accepting substrate of the intracellular erythrocyte protein carboxyl methyltransferase (S-adenosyl-L-methionine: protein-D-aspartate O-methyltransferase; EC 2.1.1.77). The localization of methylation sites in intact cells by analysis of proteolytic fragments indicated that sites were present in the cytoplasmic N-terminal domain as well as the membranous C-terminal portion of the polypeptide. The amino acid residues that serve as carboxyl methylation sites of the erythrocyte anion transporter were also investigated. 3 H-Methylated band 3 was purified from intact erythrocytes incubated with L-[methyl- 3 H]methionine and from trypsinized and lysed erythrocytes incubated with S-adenosyl-L-[methyl- 3 H]methionine. After proteolytic digestion with carboxypeptidase Y, D-aspartic acid beta-[ 3 H]methyl ester was isolated in low yields (9% and 1%, respectively) from each preparation. The bulk of the radioactivity was recovered as [ 3 H]methanol, and the amino acid residue(s) originally associated with these methyl groups could not be determined. No L-aspartic acid beta-[ 3 H]methyl ester or glutamyl gamma-[ 3 H]methyl ester was detected. The formation of D-aspartic acid beta-[ 3 H]methyl esters in this protein in intact cells resulted from protein carboxyl methyltransferase activity since it was inhibited by adenosine and homocysteine thiolactone, which increases the intracellular concentration of the potent product inhibitor S-adenosylhomocysteine, and cycloleucine, which prevents the formation of the substrate S-adenosyl-L-[methyl- 3 H]methionine

New Perspectives for Old Clusters: Anderson-Evans Anions as Building Blocks of Large Polyoxometalate Frameworks in a Series of Heterometallic 3 d-4 f Species.

Science.gov (United States)

Artetxe, Beñat; Reinoso, Santiago; San Felices, Leire; Lezama, Luis; Gutiérrez-Zorrilla, Juan M; Vicent, Cristian; Haso, Fadi; Liu, Tianbo

2016-03-18

A series of nine [Sb7W36O133Ln3M2(OAc)(H2O)8](17-) heterometallic anions (Ln3M2; Ln=La-Gd, M=Co; Ln=Ce, M=Ni and Zn) have been obtained by reacting 3 d metal disubstituted Krebs-type tungstoantimonates(III) with early lanthanides. Their unique tetrameric structure contains a novel {MW9O33} capping unit formed by a planar {MW6O24} fragment to which three {WO2} groups are condensed to form a tungstate skeleton identical to that of a hypothetical trilacunary derivative of the ɛ-Keggin cluster. It is shown, for the first time, that classical Anderson-Evans {MW6O24} anions can act as building blocks to construct purely inorganic large frameworks. Unprecedented reactivity in the outer ring of these disk-shaped species is also revealed. The Ln3M2 anions possess chirality owing to a {Sb4O4} cluster being encapsulated in left- or right-handed orientations. Their ability to self-associate in blackberry-type vesicles in solution has been assessed for the Ce3Co2 derivative. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Rapid fabrication of 2D and 3D photonic crystals and their inversed structures

International Nuclear Information System (INIS)

Huang, C-K; Chan, C-H; Chen, C-Y; Tsai, Y-L; Chen, C-C; Han, J-L; Hsieh, K-H

2007-01-01

In this paper a new technique is proposed for the fabrication of two-dimensional (2D) and three-dimensional (3D) photonic crystals using monodisperse polystyrene microspheres as the templates. In addition, the approaches toward the creation of their corresponding inversed structures are described. The inversed structures were prepared by subjecting an introduced silica source to a sol-gel process; programmed heating was then performed to remove the template without spoiling the inversed structures. Utilizing these approaches, 2D and 3D photonic crystals and their highly ordered inversed hexagonal multilayer or monolayer structures were obtained on the substrate

Synthesis and structural characterization of two cobalt phosphites: 1-D (H3NC6H4NH3)Co(HPO3)2 and 2-D (NH4)2Co2(HPo3)3

International Nuclear Information System (INIS)

Cheng, C.-C.; Chang, W.-K.; Chiang, R.-K.; Wang, S.-L.

2010-01-01

Two new cobalt phosphites, (H 3 NC 6 H 4 NH 3 )Co(HPO 3 ) 2 (1) and (NH 4 ) 2 Co 2 (HPO 3 ) 3 (2), have been synthesized and characterized by single-crystal X-ray diffraction. All the cobalt atoms of 1 are in tetrahedral CoO 4 coordination. The structure of 1 comprises twisted square chains of four-rings, which contain alternating vertex-shared CoO 4 tetrahedra and HPO 3 groups. These chains are interlinked with trans-1,4-diaminocyclohexane cations by hydrogen bonds. The 2-D structure of 2 comprises anionic complex sheets with ammonium cations present between them. An anionic complex sheet contains three-deck phosphite units, which are interconnected by Co 2 O 9 to form complex layers. Magnetic susceptibility measurements of 1 and 2 showed that they have a weak antiferromagnetic interaction. - Graphical abstract: The 2-D structure of (NH 4 ) 2 Co 2 (HPO 3 ) 3 comprises anionic complex sheets with ammonium cations present between them. An anionic complex sheet contains three-deck phosphite units, which are interconnected by dimmeric Co 2 O 9 to form complex layers.

Nanosized LiFePO4-decorated emulsion-templated carbon foam for 3D micro batteries: a study of structure and electrochemical performance

Science.gov (United States)

Asfaw, Habtom D.; Roberts, Matthew R.; Tai, Cheuk-Wai; Younesi, Reza; Valvo, Mario; Nyholm, Leif; Edström, Kristina

2014-07-01

In this article, we report a novel 3D composite cathode fabricated from LiFePO4 nanoparticles deposited conformally on emulsion-templated carbon foam by a sol-gel method. The carbon foam is synthesized via a facile and scalable method which involves the carbonization of a high internal phase emulsion (polyHIPE) polymer template. Various techniques (XRD, SEM, TEM and electrochemical methods) are used to fully characterize the porous electrode and confirm the distribution and morphology of the cathode active material. The major benefits of the carbon foam used in our work are closely connected with its high surface area and the plenty of space suitable for sequential coating with battery components. After coating with a cathode material (LiFePO4 nanoparticles), the 3D electrode presents a hierarchically structured electrode in which a porous layer of the cathode material is deposited on the rigid and bicontinuous carbon foam. The composite electrodes exhibit impressive cyclability and rate performance at different current densities affirming their importance as viable power sources in miniature devices. Footprint area capacities of 1.72 mA h cm-2 at 0.1 mA cm-2 (lowest rate) and 1.1 mA h cm-2 at 6 mA cm-2 (highest rate) are obtained when the cells are cycled in the range 2.8 to 4.0 V vs. lithium.In this article, we report a novel 3D composite cathode fabricated from LiFePO4 nanoparticles deposited conformally on emulsion-templated carbon foam by a sol-gel method. The carbon foam is synthesized via a facile and scalable method which involves the carbonization of a high internal phase emulsion (polyHIPE) polymer template. Various techniques (XRD, SEM, TEM and electrochemical methods) are used to fully characterize the porous electrode and confirm the distribution and morphology of the cathode active material. The major benefits of the carbon foam used in our work are closely connected with its high surface area and the plenty of space suitable for sequential coating

3D Bioprinting of Developmentally Inspired Templates for Whole Bone Organ Engineering.

Science.gov (United States)

Daly, Andrew C; Cunniffe, Gráinne M; Sathy, Binulal N; Jeon, Oju; Alsberg, Eben; Kelly, Daniel J

2016-09-01

The ability to print defined patterns of cells and extracellular-matrix components in three dimensions has enabled the engineering of simple biological tissues; however, bioprinting functional solid organs is beyond the capabilities of current biofabrication technologies. An alternative approach would be to bioprint the developmental precursor to an adult organ, using this engineered rudiment as a template for subsequent organogenesis in vivo. This study demonstrates that developmentally inspired hypertrophic cartilage templates can be engineered in vitro using stem cells within a supporting gamma-irradiated alginate bioink incorporating Arg-Gly-Asp adhesion peptides. Furthermore, these soft tissue templates can be reinforced with a network of printed polycaprolactone fibers, resulting in a ≈350 fold increase in construct compressive modulus providing the necessary stiffness to implant such immature cartilaginous rudiments into load bearing locations. As a proof-of-principal, multiple-tool biofabrication is used to engineer a mechanically reinforced cartilaginous template mimicking the geometry of a vertebral body, which in vivo supported the development of a vascularized bone organ containing trabecular-like endochondral bone with a supporting marrow structure. Such developmental engineering approaches could be applied to the biofabrication of other solid organs by bioprinting precursors that have the capacity to mature into their adult counterparts over time in vivo. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Ab initio theoretical study of dipole-bound anions of molecular complexes: (HF)3- and (HF)4- anions

Science.gov (United States)

Ramaekers, Riet; Smith, Dayle M. A.; Smets, Johan; Adamowicz, Ludwik

1997-12-01

Ab initio calculations have been performed to determine structures and vertical electron detachment energy (VDE) of the hydrogen fluoride trimer and tetramer anions, (HF)3- and (HF)4-. In these systems the excess electron is bound by the dipole field of the complex. It was determined that, unlike the neutral complexes which prefer the cyclic structures, the equilibrium geometries of the anions have "zig-zag" shapes. For both complexes the predicted VDEs are positive [210 meV and 363 meV for (HF)3- and (HF)4-, respectively], indicating that the anions are stable systems with respect to the vertical electron detachment. These results were obtained at the coupled-cluster level of theory with single, double and triple excitations [CCSD(T) method; the triple-excitation contribution in this method is calculated approximately using the perturbation approach] with the anion geometries obtained using the second-order Møller-Plesset perturbation theory (MP2) method. The same approach was also used to determine the adiabatic electron affinities (AEA) of (HF)3 and (HF)4. In addition to the electronic contribution, we also calculated the contributions (using the harmonic approximation) resulting from different zero-point vibration energies of the neutral and anionic clusters. The calculations predicted that while the AEA of (HF)3 is positive (44 meV), the AEA for (HF)4 is marginally negative (-16 meV). This suggests that the (HF)3- anion should be a stable system, while the (HF)4- is probably metastable.

Inclined nanoimprinting lithography for 3D nanopatterning

International Nuclear Information System (INIS)

Liu Zhan; Bucknall, David G; Allen, Mark G

2011-01-01

We report a non-conventional shear-force-driven nanofabrication approach, inclined nanoimprint lithography (INIL), for producing 3D nanostructures of varying heights on planar substrates in a single imprinting step. Such 3D nanostructures are fabricated by exploiting polymer anisotropic dewetting where the degree of anisotropy can be controlled by the magnitude of the inclination angle. The feature size is reduced from micron scale of the template to a resultant nanoscale pattern. The underlying INIL mechanism is investigated both experimentally and theoretically. The results indicate that the shear force generated at a non-zero inclination angle induced by the INIL apparatus essentially leads to asymmetry in the polymer flow direction ultimately resulting in 3D nanopatterns with different heights. INIL removes the requirements in conventional nanolithography of either utilizing 3D templates or using multiple lithographic steps. This technique enables various 3D nanoscale devices including angle-resolved photonic and plasmonic crystals to be fabricated.

Anion-induced reconstitution of a self-assembling system to express a chloride-binding Co10L15 pentagonal prism.

Science.gov (United States)

Riddell, Imogen A; Smulders, Maarten M J; Clegg, Jack K; Hristova, Yana R; Breiner, Boris; Thoburn, John D; Nitschke, Jonathan R

2012-09-01

Biochemical systems are adaptable, capable of reconstitution at all levels to achieve the functions associated with life. Synthetic chemical systems are more limited in their ability to reorganize to achieve new functions; they can reconfigure to bind an added substrate (template effect) or one binding event may modulate a receptor's affinity for a second substrate (allosteric effect). Here we describe a synthetic chemical system that is capable of structural reconstitution on receipt of one anionic signal (perchlorate) to create a tight binding pocket for another anion (chloride). The complex, barrel-like structure of the chloride receptor is templated by five perchlorate anions. This second-order templation phenomenon allows chemical networks to be envisaged that express more complex responses to chemical signals than is currently feasible.

A rational repeating template method for synthesis of 2D hexagonally ordered mesoporous precious metals.

Science.gov (United States)

Takai, Azusa; Doi, Yoji; Yamauchi, Yusuke; Kuroda, Kazuyuki

2011-03-01

A repeating template method is presented for the synthesis of mesoporous metals with 2D hexagonal mesostructures. First, a silica replica (i.e., silica nanorods arranged periodically) is prepared by using 2D hexagonally ordered mesoporous carbon as the template. After that, the obtained silica replica is used as the second template for the preparation of mesoporous ruthenium. After the ruthenium species are introduced into the silica replica, the ruthenium species are then reduced by a vapor-infiltration method by using the reducing agent dimethylamine borane. After the ruthenium deposition, the silica is chemically removed. Analysis by transmission and scanning electron microscopies, a nitrogen-adsorption-desorption isotherm, and small-angle X-ray scattering revealed that the mesoporous ruthenium had a 2D hexagonal mesostructure, although the mesostructural ordering is decreased compared to that of the original mesoporous carbon template. This method is widely applicable to other metal systems. By changing the metal species introduced into the silica replica, several mesoporous metals (palladium and platinum) can be synthesized. Ordered mesoporous ruthenium and palladium, which are not easily attainable by the soft-templating methods, can be prepared. This study has overcome the composition variation limitations of the soft-templating method. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

2D/3D Visual Tracker for Rover Mast

Science.gov (United States)

Bajracharya, Max; Madison, Richard W.; Nesnas, Issa A.; Bandari, Esfandiar; Kunz, Clayton; Deans, Matt; Bualat, Maria

2006-01-01

A visual-tracker computer program controls an articulated mast on a Mars rover to keep a designated feature (a target) in view while the rover drives toward the target, avoiding obstacles. Several prior visual-tracker programs have been tested on rover platforms; most require very small and well-estimated motion between consecutive image frames a requirement that is not realistic for a rover on rough terrain. The present visual-tracker program is designed to handle large image motions that lead to significant changes in feature geometry and photometry between frames. When a point is selected in one of the images acquired from stereoscopic cameras on the mast, a stereo triangulation algorithm computes a three-dimensional (3D) location for the target. As the rover moves, its body-mounted cameras feed images to a visual-odometry algorithm, which tracks two-dimensional (2D) corner features and computes their old and new 3D locations. The algorithm rejects points, the 3D motions of which are inconsistent with a rigid-world constraint, and then computes the apparent change in the rover pose (i.e., translation and rotation). The mast pan and tilt angles needed to keep the target centered in the field-of-view of the cameras (thereby minimizing the area over which the 2D-tracking algorithm must operate) are computed from the estimated change in the rover pose, the 3D position of the target feature, and a model of kinematics of the mast. If the motion between the consecutive frames is still large (i.e., 3D tracking was unsuccessful), an adaptive view-based matching technique is applied to the new image. This technique uses correlation-based template matching, in which a feature template is scaled by the ratio between the depth in the original template and the depth of pixels in the new image. This is repeated over the entire search window and the best correlation results indicate the appropriate match. The program could be a core for building application programs for systems

Dosimetry study of three-dimensional print template-guided precision 125I seed implantation

Directory of Open Access Journals (Sweden)

Zhang Hongtao

2016-01-01

Conclusions: The postplan and preplan dose parameters of 3D print template-guided seed implantation were nearly consistent. The dose parameters of template group superior to the traditional group. The seeds can be implanted accurately with 3D print template.

Coumarin benzothiazole derivatives as chemosensors for cyanide anions

Science.gov (United States)

Wang, Kangnan; Liu, Zhiqiang; Guan, Ruifang; Cao, Duxia; Chen, Hongyu; Shan, Yanyan; Wu, Qianqian; Xu, Yongxiao

2015-06-01

Four coumarin benzothiazole derivatives, N-(benzo[d]thiazol-2-yl)-2-oxo-2H-chromene-3-carboxamide (1), (Z)-N-(3-methylbenzo[d]thiazol-2(3H)-ylidene)-2-oxo-2H-chromene-3-carboxamide (2), 7-(diethylamino)-N-(benzo[d]thiazol-2-yl)-2-oxo-2H-chromene-3-carboxamide (3) and (Z)-7-(diethylamino)-N-(3-methylbenzo[d]thiazol-2(3H)-ylidene)-2-oxo-2H-chromene-3-carboxamide) (4), have been synthesized. Their crystal structures, photophysical properties in acetonitrile and recognition properties for cyanide anions have been investigated. All the compounds are generally planar, especially compound 1 exhibits perfect planarity with dihedral angle between benzothiazolyl group and coumarin group being only 3.63°. Coumarin benzothiazole compounds 1 and 3 can recognize cyanide anions by Michael addition reaction and compound 3 exhibits color change from yellow to colorless and green fluorescence was quenched completely, which can be observed by naked eye. Coumarin benzothiazolyliden compound 4 can recognize cyanide anions with fluorescence turn-on response based on the copper complex ensemble displacement mechanism.

Nanosized LiFePO4-decorated emulsion-templated carbon foam for 3D micro batteries: a study of structure and electrochemical performance.

Science.gov (United States)

Asfaw, Habtom D; Roberts, Matthew R; Tai, Cheuk-Wai; Younesi, Reza; Valvo, Mario; Nyholm, Leif; Edström, Kristina

2014-08-07

In this article, we report a novel 3D composite cathode fabricated from LiFePO4 nanoparticles deposited conformally on emulsion-templated carbon foam by a sol-gel method. The carbon foam is synthesized via a facile and scalable method which involves the carbonization of a high internal phase emulsion (polyHIPE) polymer template. Various techniques (XRD, SEM, TEM and electrochemical methods) are used to fully characterize the porous electrode and confirm the distribution and morphology of the cathode active material. The major benefits of the carbon foam used in our work are closely connected with its high surface area and the plenty of space suitable for sequential coating with battery components. After coating with a cathode material (LiFePO4 nanoparticles), the 3D electrode presents a hierarchically structured electrode in which a porous layer of the cathode material is deposited on the rigid and bicontinuous carbon foam. The composite electrodes exhibit impressive cyclability and rate performance at different current densities affirming their importance as viable power sources in miniature devices. Footprint area capacities of 1.72 mA h cm(-2) at 0.1 mA cm(-2) (lowest rate) and 1.1 mA h cm(-2) at 6 mA cm(-2) (highest rate) are obtained when the cells are cycled in the range 2.8 to 4.0 V vs. lithium.

Variance in predicted cup size by 2-dimensional vs 3-dimensional computerized tomography-based templating in primary total hip arthroplasty.

Science.gov (United States)

Osmani, Feroz A; Thakkar, Savyasachi; Ramme, Austin; Elbuluk, Ameer; Wojack, Paul; Vigdorchik, Jonathan M

2017-12-01

Preoperative total hip arthroplasty templating can be performed with radiographs using acetate prints, digital viewing software, or with computed tomography (CT) images. Our hypothesis is that 3D templating is more precise and accurate with cup size prediction as compared to 2D templating with acetate prints and digital templating software. Data collected from 45 patients undergoing robotic-assisted total hip arthroplasty compared cup sizes templated on acetate prints and OrthoView software to MAKOplasty software that uses CT scan. Kappa analysis determined strength of agreement between each templating modality and the final size used. t tests compared mean cup-size variance from the final size for each templating technique. Interclass correlation coefficient (ICC) determined reliability of digital and acetate planning by comparing predictions of the operating surgeon and a blinded adult reconstructive fellow. The Kappa values for CT-guided, digital, and acetate templating with the final size was 0.974, 0.233, and 0.262, respectively. Both digital and acetate templating significantly overpredicted cup size, compared to CT-guided methods ( P cup size when compared to the significant overpredictions of digital and acetate templating. CT-guided templating may also lead to better outcomes due to bone stock preservation from a smaller and more accurate cup size predicted than that of digital and acetate predictions.

Evidence for anionic redox activity in a tridimensional-ordered Li-rich positive electrode β-Li2IrO3.

Science.gov (United States)

Pearce, Paul E; Perez, Arnaud J; Rousse, Gwenaelle; Saubanère, Mathieu; Batuk, Dmitry; Foix, Dominique; McCalla, Eric; Abakumov, Artem M; Van Tendeloo, Gustaaf; Doublet, Marie-Liesse; Tarascon, Jean-Marie

2017-05-01

Lithium-ion battery cathode materials have relied on cationic redox reactions until the recent discovery of anionic redox activity in Li-rich layered compounds which enables capacities as high as 300 mAh g -1 . In the quest for new high-capacity electrodes with anionic redox, a still unanswered question was remaining regarding the importance of the structural dimensionality. The present manuscript provides an answer. We herein report on a β-Li 2 IrO 3 phase which, in spite of having the Ir arranged in a tridimensional (3D) framework instead of the typical two-dimensional (2D) layers seen in other Li-rich oxides, can reversibly exchange 2.5 e - per Ir, the highest value ever reported for any insertion reaction involving d-metals. We show that such a large activity results from joint reversible cationic (M n+ ) and anionic (O 2 ) n- redox processes, the latter being visualized via complementary transmission electron microscopy and neutron diffraction experiments, and confirmed by density functional theory calculations. Moreover, β-Li 2 IrO 3 presents a good cycling behaviour while showing neither cationic migration nor shearing of atomic layers as seen in 2D-layered Li-rich materials. Remarkably, the anionic redox process occurs jointly with the oxidation of Ir 4+ at potentials as low as 3.4 V versus Li + /Li 0 , as equivalently observed in the layered α-Li 2 IrO 3 polymorph. Theoretical calculations elucidate the electrochemical similarities and differences of the 3D versus 2D polymorphs in terms of structural, electronic and mechanical descriptors. Our findings free the structural dimensionality constraint and broaden the possibilities in designing high-energy-density electrodes for the next generation of Li-ion batteries.

The role of the anionic and cationic pt sites in the adsorption site preference of water and ethanol on defected Pt4/Pt(111) substrates: A density functional theory investigation within the D3 van der waals corrections

Science.gov (United States)

Seminovski, Yohanna; Amaral, Rafael C.; Tereshchuk, Polina; Da Silva, Juarez L. F.

2018-01-01

Platinum (Pt) atoms in the bulk face-centered cubic structure have neutral charge because they are equivalent by symmetry, however, in clean Pt surfaces, the effective charge on Pt atoms can turn slightly negative (anionic) or positive (cationic) while increasing substantially in magnitude for defected (low-coordinated) Pt sites. The effective charge affect the adsorption properties of molecular species on Pt surfaces and it can compete in importance with the coupling of the substrate-molecule electronic states. Although several studies have been reported due to the importance of Pt for catalysis, our understanding of the role played by low-coordinated sites is still limited. Here, we employ density functional theory within the Perdew-Burke-Ernzerhof exchange-correlation functional and the D3 van der Waals (vdW) correction to investigate the role of the cationic and anionic Pt sites on the adsorption properties of ethanol and water on defected Pt4/Pt(111) substrates. Four substrates were carefully selected, namely, two two-dimensional (2D) Pt4 configurations (2D-strand and 2D-island) and two tri-dimensional (3D) Pt4 (3D-fcc and 3D-hcp), to understand the role of coordination, effective charge, and coupling of the electronic states in the adsorption properties. From the Bader charge analysis, we identified the cationic and anionic sites among the Pt atoms exposed to the vacuum region in the Pt4/Pt(111) substrates. We found that ethanol and water bind via the anionic O atoms to the low-coordinated defected Pt sites of the substrates, where the angle PtOH is nearly 100° for most configurations. In the 3D-fcc or 3D-hcp defected configurations, the lowest-coordinated Pt atoms are anionic, hence, those Pt sites are not preferable for the adsorption of O atoms. The charge transfer from water and ethanol to the Pt substrates has similar magnitude for all cases, which implies similar Coulomb contribution to the adsorption energy. Moreover, we found a correlation of the

Fabrication of 3D interconnected porous TiO{sub 2} nanotubes templated by poly(vinyl chloride-g-4-vinyl pyridine) for dye-sensitized solar cells

Energy Technology Data Exchange (ETDEWEB)

Koh, Joo Hwan; Koh, Jong Kwan; Seo, Jin Ah; Kim, Jong Hak [Department of Chemical and Biomolecular Engineering, Yonsei University, 262 Seongsanno, Seodaemun-gu, Seoul 120-749 (Korea, Republic of); Shin, Jong-Shik, E-mail: jonghak@yonsei.ac.kr [Department of Biotechnology, Yonsei University, 262 Seongsanno, Seodaemun-gu, Seoul 120-749 (Korea, Republic of)

2011-09-07

Porous TiO{sub 2} nanotube arrays with three-dimensional (3D) interconnectivity were prepared using a sol-gel process assisted by poly(vinyl chloride-graft-4-vinyl pyridine), PVC-g-P4VP graft copolymer and a ZnO nanorod template. A 7 {mu}m long ZnO nanorod array was grown from the fluorine-doped tin oxide (FTO) glass via a liquid phase deposition method. The TiO{sub 2} sol-gel solution templated by the PVC-g-P4VP graft copolymer produced a random 3D interconnection between the adjacent ZnO nanorods during spin coating. Upon etching of ZnO, TiO{sub 2} nanotubes consisting of 10-15 nm nanoparticles were generated, as confirmed by wide-angle x-ray scattering (WAXS), energy-filtering transmission electron microscopy (EF-TEM) and field-emission scanning electron microscopy (FE-SEM). The ordered and interconnected nanotube architecture showed an enhanced light scattering effect and increased penetration of polymer electrolytes in dye-sensitized solar cells (DSSC). The energy conversion efficiency reached 1.82% for liquid electrolyte, and 1.46% for low molecular weight (M{sub w}) and 0.74% for high M{sub w} polymer electrolytes.

Monoplane 3D-2D registration of cerebral angiograms based on multi-objective stratified optimization

Science.gov (United States)

Aksoy, T.; Špiclin, Ž.; Pernuš, F.; Unal, G.

2017-12-01

Registration of 3D pre-interventional to 2D intra-interventional medical images has an increasingly important role in surgical planning, navigation and treatment, because it enables the physician to co-locate depth information given by pre-interventional 3D images with the live information in intra-interventional 2D images such as x-ray. Most tasks during image-guided interventions are carried out under a monoplane x-ray, which is a highly ill-posed problem for state-of-the-art 3D to 2D registration methods. To address the problem of rigid 3D-2D monoplane registration we propose a novel multi-objective stratified parameter optimization, wherein a small set of high-magnitude intensity gradients are matched between the 3D and 2D images. The stratified parameter optimization matches rotation templates to depth templates, first sampled from projected 3D gradients and second from the 2D image gradients, so as to recover 3D rigid-body rotations and out-of-plane translation. The objective for matching was the gradient magnitude correlation coefficient, which is invariant to in-plane translation. The in-plane translations are then found by locating the maximum of the gradient phase correlation between the best matching pair of rotation and depth templates. On twenty pairs of 3D and 2D images of ten patients undergoing cerebral endovascular image-guided intervention the 3D to monoplane 2D registration experiments were setup with a rather high range of initial mean target registration error from 0 to 100 mm. The proposed method effectively reduced the registration error to below 2 mm, which was further refined by a fast iterative method and resulted in a high final registration accuracy (0.40 mm) and high success rate (> 96%). Taking into account a fast execution time below 10 s, the observed performance of the proposed method shows a high potential for application into clinical image-guidance systems.

New organically templated photoluminescence iodocuprates(I)

International Nuclear Information System (INIS)

Hou Qin; Zhao Jinjing; Zhao Tianqi; Jin Juan; Yu Jiehui; Xu Jiqing

2011-01-01

Two types of organic cyclic aliphatic diamine molecules piperazine (pip) and 1,3-bis(4-piperidyl)propane (bpp) were used, respectively, to react with an inorganic mixture of CuI and KI in the acidic CH 3 OH solutions under the solvothermal conditions, generating finally three new organically templated iodocuprates as 2-D layered [(Hpip)Cu 3 I 4 ] 1, 1-D chained [tmpip][Cu 2 I 4 ] 2 (tmpip=N,N,N',N'-tetramethylpiperazinium) and dinuclear [H 2 bpp] 2 [Cu 2 I 5 ] I.2H 2 O 3. Note that the templating agent tmpip 2+ in compound 2 originated from the in situ N-alkylation reaction between the pip molecule and the methanol solvent. The photoluminescence analysis indicates that the title compounds emit the different lights: yellow for 1, blue for 2 and yellow-green for 3, respectively. - Graphical abstract: The solvothermal self-assemblies of CuI, KI and pip/bpp in acidic CH 3 OH solutions created three iodocuprates 2-D layered [(Hpip)Cu 3 I 4 ] 1, 1-D chained [tmpip][Cu 2 I 4 ] 2 and dinuclear [H 2 bpp] 2 [Cu 2 I 5 ] I.2H 2 O 3. Highlights: → A new layered iodocuprate(I) with 20-membered rings was hydrothermally prepared. → A simple approach to prepare the new organic templating agent was reported. → Photoluminescence analysis indicates the emission for iodocuprate(I) is associated with the Cu...Cu interactions.

Facial contour deformity correction with microvascular flaps based on the 3-dimentional template and facial moulage

Directory of Open Access Journals (Sweden)

Dinesh Kadam

2013-01-01

Full Text Available Introduction: Facial contour deformities presents with varied aetiology and degrees severity. Accurate assessment, selecting a suitable tissue and sculpturing it to fill the defect is challenging and largely subjective. Objective assessment with imaging and software is not always feasible and preparing a template is complicated. A three-dimensional (3D wax template pre-fabricated over the facial moulage aids surgeons to fulfil these tasks. Severe deformities demand a stable vascular tissue for an acceptable outcome. Materials and Methods: We present review of eight consecutive patients who underwent augmentation of facial contour defects with free flaps between June 2005 and January 2011. De-epithelialised free anterolateral thigh (ALT flap in three, radial artery forearm flap and fibula osteocutaneous flap in two each and groin flap was used in one patient. A 3D wax template was fabricated by augmenting the deformity on facial moulage. It was utilised to select the flap, to determine the exact dimensions and to sculpture intraoperatively. Ancillary procedures such as genioplasty, rhinoplasty and coloboma correction were performed. Results: The average age at the presentation was 25 years and average disease free interval was 5.5 years and all flaps survived. Mean follow-up period was 21.75 months. The correction was aesthetically acceptable and was maintained without any recurrence or atrophy. Conclusion: The 3D wax template on facial moulage is simple, inexpensive and precise objective tool. It provides accurate guide for the planning and execution of the flap reconstruction. The selection of the flap is based on the type and extent of the defect. Superiority of vascularised free tissue is well-known and the ALT flap offers a versatile option for correcting varying degrees of the deformities. Ancillary procedures improve the overall aesthetic outcomes and minor flap touch-up procedures are generally required.

Fabrication of Dye-Sensitized Solar Cells with a 3D Nanostructured Electrode

Directory of Open Access Journals (Sweden)

Guo-Yang Chen

2010-01-01

Full Text Available A novel Dye-Sensitized Solar Cell (DSSC scheme for better solar conversion efficiency is proposed. The distinctive characteristic of this novel scheme is that the conventional thin film electrode is replaced by a 3D nanostructured indium tin oxide (ITO electrode, which was fabricated using RF magnetron sputtering with an anodic aluminum oxide (AAO template. The template was prepared by immersing the barrier-layer side of an AAO film into a 30 wt% phosphoric acid solution to produce a contrasting surface. RF magnetron sputtering was then used to deposit a 3D nanostructured ITO thin film on the template. The crystallinity and conductivity of the 3D ITO films were further enhanced by annealing. Titanium dioxide nanoparticles were electrophoretically deposited on the 3D ITO film after which the proposed DSSC was formed by filling vacant spaces in the 3D nanostructured ITO electrode with dye. The measured solar conversion efficiency of the device was 0.125%. It presents a 5-fold improvement over that of conventional spin-coated TiO2 film electrode DSSCs.

Stepwise Construction of Heterobimetallic Cages by an Extended Molecular Library Approach.

Science.gov (United States)

Hardy, Matthias; Struch, Niklas; Topić, Filip; Schnakenburg, Gregor; Rissanen, Kari; Lützen, Arne

2018-04-02

Two novel heterobimetallic complexes, a trigonal-bipyramidal and a cubic one, have been synthesized and characterized using the same C 3 -symmetric metalloligand, prepared by a simple subcomponent self-assembly strategy. Adopting the molecular library approach, we chose a mononuclear, preorganized iron(II) complex as the metalloligand capable of self-assembly into a trigonal-bipyramidal or a cubic aggregate upon coordination to cis-protected C 2 -symmetric palladium(II) or unprotected tetravalent palladium(II) ions, respectively. The trigonal-bipyramidal complex was characterized by NMR and UV-vis spectroscopy, electrospray ionization mass spectrometry (ESI-MS), and single-crystal X-ray diffraction. The cubic structure was characterized by NMR and UV-vis spectroscopy and ESI-MS.

On the nature of actinide- and lanthanide-metal bonds in heterobimetallic compounds

NARCIS (Netherlands)

Vlaisavljevich, Bess; Mirõ, Pere; Cramer, Christopher J.; Gagliardi, Laura; Infante, Ivan; Liddle, Stephen T.

2011-01-01

Eleven experimentally characterized complexes containing heterobimetallic bonds between elements of the f-block and other elements were examined by quantum chemical methods: [(η(5)-C(5)H(5))(2)(THF)LuRu(η(5)-C(5)H(5))(CO)(2)], [(η(5)-C(5)Me(5))(2)(I)ThRu(η(5)-C(5)H(5))(CO)(2)],

(C2N2H10)[Fe xV1-x(HPO3)F3] (x = 0.44, 0.72): Two new organically templated phosphites

International Nuclear Information System (INIS)

Cisneros, Jose L.; Fernandez-Armas, Sergio; Mesa, Jose L.; Pizarro, Jose L.; Arriortua, Maria I.; Rojo, Teofilo

2006-01-01

(C 2 N 2 H 10 )[Fe x V 1-x (HPO 3 )F 3 ] (x = 0.44, 0.72) have been synthesized using mild solvothermal conditions under autogenous pressure and the ethylenediamine molecule as templating agent. The crystal structures have been determined from X-ray single-crystal diffraction data. The compounds crystallize in the orthorhombic P2 1 2 1 2 1 space group with Z = 4 and unit-cell parameters a = 12.8494(9), b = 9.5430(6), c = 6.4372(5) A, and a = 12.8578(1), b = 9.5342(1), c = 6.4370(7) A for (C 2 N 2 H 10 )[Fe 0.44 V 0.56 (HPO 3 )F 3 ] and (C 2 N 2 H 10 )[Fe 0.72 V 0.28 (HPO 3 )F 3 ] (1) and (2), respectively. These isostructural compounds exhibit a monodimensional crystal structure formed by pillared double anionic chains with the formula [M(HPO 3 )F 3 ] 2- , extended along the [0 0 1] direction. These doubled ionic chains are the result of the linking of two simple chains in which there are alternating octahedral [MO 3 F 3 ] and tetrahedral groups [HPO 3 ]. The ethylendiammonium cations are placed in the space delimited by three different chains. The metallic ions are interconnected by the pseudo-pyramidal (HPO 3 ) 2- phosphite oxoanions, adopting a slightly distorted octahedral geometry. The IR spectra show bands corresponding to the phosphite oxoanion and the ethylendiamonium cation at 2400 and 1600 cm -1 , respectively. The thermogravimetric analyses show that these phases are stable up to ca. 280 deg. C, at higher temperatures, the decomposition of the crystal structure begins by calcination of the organic cation and the elimination of the fluoride anions. The diffuse reflectance spectra show bands of the V 3+ ion (d 2 ) in octahedral symmetry. The values of the Dq (1540, 1540 cm -1 ), and Racah parameters, B (560, 535 cm -1 ) and C (3055, 3140 cm -1 ) for (1) and (2), respectively, correspond with those usually found for octahedrically coordinated V(III) compounds. Magnetic measurements, performed on a powered sample from 5.0 to 300 K at 1000 G, in the ZFC and

3-Dimensional printing guide template assisted percutaneous vertebroplasty: Technical note.

Science.gov (United States)

Li, Jian; Lin, JiSheng; Yang, Yong; Xu, JunChuan; Fei, Qi

2018-06-01

Percutaneous vertebroplasty (PVP) is currently considered as an effective treatment for pain caused by acute osteoporotic vertebral compression fracture. Recently, puncture-related complications are increasingly reported. It's important to find a precise technique to reduce the puncture-related complications. We report a case and discussed the novel surgical technique with step-by-step operating procedures, to introduce the precise PVP assisted by a 3-dimensional printing guide template. Based on the preoperative CT scan and infrared scan data, a well-designed individual guide template could be established in a 3-dimensional reconstruction software and printed out by a 3-dimensional printer. In real operation, by matching the guide template to patient's back skin, cement needles' insertion orientation and depth were easily established. Only 14 times C-arm fluoroscopy with HDF mode (total exposure dose was 4.5 mSv) were required during the procedure. The operation took only 17 min. Cement distribution in the vertebral body was very good without any puncture-related complications. Pain was significantly relieved after surgery. In conclusion, the novel precise 3-dimensional printing guide template system may allow (1) comprehensive visualization of the fractured vertebral body and the individual surgical planning, (2) the perfect fitting between skin and guide template to ensure the puncture stability and accuracy, and (3) increased puncture precision and decreased puncture-related complications, surgical time and radiation exposure. Copyright © 2018 Elsevier Ltd. All rights reserved.

A Novel Approach for Computer-Assisted Template-Guided Autotransplantation of Teeth With Custom 3D Designed/Printed Surgical Tooling. An Ex Vivo Proof of Concept.

Science.gov (United States)

Anssari Moin, David; Derksen, Wiebe; Verweij, J P; van Merkesteyn, Richard; Wismeijer, Daniel

2016-05-01

The aim of this study was to introduce a novel method for accurate autotransplantation with computer-assisted guided templates and assembled custom-designed surgical tooling and to test the feasibility and accuracy of this method ex vivo. A partially edentulous human mandibular cadaver was scanned with a cone-beam computed tomography (CBCT) system and an intraoral scan system. The 3-dimensional (3D) data of this cadaver were imported into specialized software and used to analyze the region of the recipient site and the donor tooth was selected. Subsequently, congruent to the donor tooth, custom surgical tools and a surgical guided template were designed and 3D printed. The guided osteotomy was performed and the donor tooth was transplanted. To evaluate the planned position of the donor tooth in relation to the position of the transplanted donor tooth, the mandible with the transplanted donor tooth was rescanned with the CBCT system and software matching was applied to measure the accuracy of the procedure. The angular deflection of the transplanted donor tooth in relation to the planned donor tooth position was 3.1°. When comparing the 3D positions of the shoulder, there was a deviation of 1.25 mm and an apical deviation of 0.89 mm. With the use of currently available technology, it is feasible to accurately plan and create in a virtual simulation a donor tooth position with congruent custom surgical tools and to transfer this to a clinical setting with 3D printing. However, further research on multiple levels is needed to explore this novel approach. Copyright © 2016 American Association of Oral and Maxillofacial Surgeons. Published by Elsevier Inc. All rights reserved.

The organic anion transport polypeptide 1d1 (Oatp1d1) mediates hepatocellular uptake of phalloidin and microcystin into skate liver.

Science.gov (United States)

Meier-Abt, F; Hammann-Hänni, A; Stieger, B; Ballatori, N; Boyer, J L

2007-02-01

Organic anion transporting polypeptides (rodent Oatp; human OATP) mediate cellular uptake of numerous organic compounds including xenobiotic toxins into mammalian hepatocytes. In the little skate Leucoraja erinacea a liver-specific Oatp (Oatp1d1, also called sOatp) has been identified and suggested to represent an evolutionarily ancient precursor of the mammalian liver OATP1B1 (human), Oatp1b2 (rat), and OATP1B3 (human). The present study tested whether Oatp1d1 shares functional transport activity of the xenobiotic oligopeptide toxins phalloidin and microcystin with the mammalian liver Oatps/OATPs. The phalloidin analogue [(3)H]-demethylphalloin was taken up into skate hepatocytes with high affinity (Km approximately 0.4 microM), and uptake could be inhibited by phalloidin and a variety of typical Oatp/OATP substrates such as bromosulfophthalein, bile salts, estrone-3-sulfate, cyclosporine A and high concentrations of microcystin-LR (Ki approximately 150 microM). When expressed in Xenopus laevis oocytes Oatp1d1 increased uptake of demethylphalloin (Km approximately 2.2 microM) and microcystin-LR (Km approximately 27 microM) 2- to 3-fold over water-injected oocytes, whereas the alternative skate liver organic anion transporter, the dimeric Ostalpha/beta, exhibited no phalloidin and only minor microcystin-LR transport. Also, the closest mammalian Oatp1d1 orthologue, the human brain and testis OATP1C1, did not show any phalloidin transport activity. These results demonstrate that the evolutionarily ancient Oatp1d1 is able to mediate uptake of cyclic oligopeptide toxins into skate liver. The findings support the notion that Oatp1d1 is a precursor of the liver-specific mammalian Oatps/OATPs and that its transport properties are closely associated with certain forms of toxic liver injury such as for example protein phosphatase inhibition by the water-borne toxin microcystin.

The organic anion transport polypeptide 1d1 (Oatp1d1) mediates hepatocellular uptake of phalloidin and microcystin into skate liver

International Nuclear Information System (INIS)

Meier-Abt, F.; Hammann-Haenni, A.; Stieger, B.; Ballatori, N.; Boyer, J.L.

2007-01-01

Organic anion transporting polypeptides (rodent Oatp; human OATP) mediate cellular uptake of numerous organic compounds including xenobiotic toxins into mammalian hepatocytes. In the little skate Leucoraja erinacea a liver-specific Oatp (Oatp1d1, also called sOatp) has been identified and suggested to represent an evolutionarily ancient precursor of the mammalian liver OATP1B1 (human), Oatp1b2 (rat), and OATP1B3 (human). The present study tested whether Oatp1d1 shares functional transport activity of the xenobiotic oligopeptide toxins phalloidin and microcystin with the mammalian liver Oatps/OATPs. The phalloidin analogue [ 3 H]-demethylphalloin was taken up into skate hepatocytes with high affinity (Km ∼ 0.4 μM), and uptake could be inhibited by phalloidin and a variety of typical Oatp/OATP substrates such as bromosulfophthalein, bile salts, estrone-3-sulfate, cyclosporine A and high concentrations of microcystin-LR (Ki ∼ 150 μM). When expressed in Xenopus laevis oocytes Oatp1d1 increased uptake of demethylphalloin (Km ∼ 2.2 μM) and microcystin-LR (Km ∼ 27 μM) 2- to 3-fold over water-injected oocytes, whereas the alternative skate liver organic anion transporter, the dimeric Ostα/β, exhibited no phalloidin and only minor microcystin-LR transport. Also, the closest mammalian Oatp1d1 orthologue, the human brain and testis OATP1C1, did not show any phalloidin transport activity. These results demonstrate that the evolutionarily ancient Oatp1d1 is able to mediate uptake of cyclic oligopeptide toxins into skate liver. The findings support the notion that Oatp1d1 is a precursor of the liver-specific mammalian Oatps/OATPs and that its transport properties are closely associated with certain forms of toxic liver injury such as for example protein phosphatase inhibition by the water-borne toxin microcystin

Synthesis and anion binding studies of tris(3-aminopropyl)amine-based tripodal urea and thiourea receptors: Proton transfer-induced selectivity for hydrogen sulfate over sulfate.

Science.gov (United States)

Khansari, Maryam Emami; Johnson, Corey R; Basaran, Ismet; Nafis, Aemal; Wang, Jing; Leszczynski, Jerzy; Hossain, Md Alamgir

2015-01-01

Tris(3-aminopropyl)amine-based tripodal urea and thiourea receptors, tris([(4-cyanophenyl)amino]propyl)urea ( L1 ) and tris([(4-cyanophenyl)amino]propyl)thiourea ( L2 ), have been synthesized and their anion binding properties have been investigated for halides and oxoanions. As investigated by 1 H NMR titrations, each receptor binds an anion with a 1:1 stoichiometry via hydrogen-bonding interactions (NH⋯anion), showing the binding trend in the order of F - > H 2 PO 4 - > HCO 3 - > HSO 4 - > CH 3 COO - > SO 4 2- > Cl - > Br - > I in DMSO- d 6 . The interactions of the receptors were further studied by 2D NOESY, showing the loss of NOESY contacts of two NH resonances for the complexes of F - , H 2 PO 4 - , HCO 3 - , HSO 4 - or CH 3 COO - due to the strong NH⋯anion interactions. The observed higher binding affinity for HSO 4 - than SO 4 2- is attributed to the proton transfer from HSO 4 - to the central nitrogen of L1 or L2 which was also supported by the DFT calculations, leading to the secondary acid-base interactions. The thiourea receptor L2 has a general trend to show a higher affinity for an anion as compared to the urea receptor L1 for the corresponding anion in DMSO- d 6 . In addition, the compound L2 has been exploited for its extraction properties for fluoride in water using a liquid-liquid extraction technique, and the results indicate that the receptor effectively extracts fluoride from water showing ca. 99% efficiency (based on L2 ).

Synthesis of Mesoporous ?-Fe2O3 Nanoparticles by Non-ionic Soft Template and Their Applications to Heavy Oil Upgrading

OpenAIRE

Park, Chulwoo; Jung, Jinhwan; Lee, Chul Wee; Cho, Joungmo

2016-01-01

This paper reports the synthetic route of 3-D network shape ?-Fe2O3 from aqueous solutions of iron precursor using a non-ionic polymeric soft-template, Pluronic P123. During the synthesis of ?-Fe2O3, particle sizes, crystal phases and morphologies were significantly influenced by pH, concentrations of precursor and template. The unique shape of worm-like hematite was obtained only when a starting solution was prepared by a weakly basic pH condition and a very specific composition of constitue...

Improved performance in CAPRI round 37 using LZerD docking and template-based modeling with combined scoring functions.

Science.gov (United States)

Peterson, Lenna X; Shin, Woong-Hee; Kim, Hyungrae; Kihara, Daisuke

2018-03-01

We report our group's performance for protein-protein complex structure prediction and scoring in Round 37 of the Critical Assessment of PRediction of Interactions (CAPRI), an objective assessment of protein-protein complex modeling. We demonstrated noticeable improvement in both prediction and scoring compared to previous rounds of CAPRI, with our human predictor group near the top of the rankings and our server scorer group at the top. This is the first time in CAPRI that a server has been the top scorer group. To predict protein-protein complex structures, we used both multi-chain template-based modeling (TBM) and our protein-protein docking program, LZerD. LZerD represents protein surfaces using 3D Zernike descriptors (3DZD), which are based on a mathematical series expansion of a 3D function. Because 3DZD are a soft representation of the protein surface, LZerD is tolerant to small conformational changes, making it well suited to docking unbound and TBM structures. The key to our improved performance in CAPRI Round 37 was to combine multi-chain TBM and docking. As opposed to our previous strategy of performing docking for all target complexes, we used TBM when multi-chain templates were available and docking otherwise. We also describe the combination of multiple scoring functions used by our server scorer group, which achieved the top rank for the scorer phase. © 2017 Wiley Periodicals, Inc.

Amine-controlled assembly of metal-sulfite architecture from 1D chains to 3D framework.

Science.gov (United States)

Austria, Cristina; Zhang, Jian; Valle, Henry; Zhang, Qichun; Chew, Emily; Nguyen, Dan-Tam; Gu, J Y; Feng, Pingyun; Bu, Xianhui

2007-08-06

Whereas open-framework materials have been made in a variety of chemical compositions, few are known in which 3-connected SO3(2)- anions serve as basic building units. Here, we report four new metal-sulfite polymeric structures, (ZnSO3)Py (1, py = pyridine), (ZnSO3)2(2,2'-bipy)H2O (2, 2,2'-bipy = 2,2'-bipyridine), (ZnSO3)2(TMDPy) (3, TMDPy = 4,4'-trimethylenedipyridine), and (MnSO3)2en (4, en = ethylenediamine) that have been synthesized hydrothermally and structurally characterized. In these compounds, low-dimensional 1D and 2D inorganic subunits are assembled into higher 2D or 3D covalent frameworks by organic ligands. In addition to the structure-directing effect of organic ligands, the flexible coordination chemistry of Zn2+ and SO3(2)- also contributes to the observed structural diversity. In compounds 1-3, Zn2+ sites alternate with trigonal pyramidal SO3(2)- anions to form three types of [ZnSO3]n chains, whereas in compound 4, a 2D-corrugated [MnSO3]n layer is present. Compound 1 features a rail-like chain with pendant pyridine rings. The pi-pi interaction between 2,2'-bipy ligands is found between adjacent chains in compound 2, resulting in 2D sheets that are further stacked through interlayer hydrogen bonds. Compound 3 exhibits a very interesting inorganic [(ZnSO3)2]n chain constructed from two chairlike subunits, and such chains are bridged by TMDPy ligands into a 2D sheet. In compound 4, side-by-side helical chains permeate through 2D-corrugated [MnSO3]n layers, which are pillared by neutral ethylenediamine molecules into a 3D framework that can be topologically represented as a (3,6)-connected net. The results presented here illustrate the rich structural chemistry of metal-sulfites and the potential of sulfite anions as a unique structural building block for the construction of novel open-framework materials, in particular, those containing polymeric inorganic subunits that may have interesting physical properties such as low-dimensional magnetism or

A Cadmium Anionic 1-D Coordination Polymer {[Cd(H2O6][Cd2(atr2(μ2-btc2(H2O4] 2H2O}n within a 3-D Supramolecular Charge-Assisted Hydrogen-Bonded and π-Stacking Network

Directory of Open Access Journals (Sweden)

Anas Tahli

2016-03-01

Full Text Available The hydrothermal reaction of 4,4′-bis(1,2,4-triazol-4-yl (btr and benzene-1,3,5-tricarboxylic acid (H3btc with Cd(OAc2·2H2O at 125 °C in situ forms 4-amino-1,2,4-triazole (atr from btr, which crystallizes to a mixed-ligand, poly-anionic chain of [Cd2(atr2(µ2-btc2(H2O4]2–. Together with a hexaaquacadmium(II cation and water molecules the anionic coordination-polymeric forms a 3-D supramolecular network of hexaaquacadmium(II-catena-[bis(4-amino-1,2,4-triazoletetraaquabis(benzene-1,3,5-tricarboxylatodicadmate(II] dihydrate, 1-D-{[Cd(H2O6][Cd2(atr2(µ2-btc2(H2O4] 2H2O}n which is based on hydrogen bonds (in part charge-assisted and π–π interactions.

Facilitating 3D Virtual World Learning Environments Creation by Non-Technical End Users through Template-Based Virtual World Instantiation

Science.gov (United States)

Liu, Chang; Zhong, Ying; Ozercan, Sertac; Zhu, Qing

2013-01-01

This paper presents a template-based solution to overcome technical barriers non-technical computer end users face when developing functional learning environments in three-dimensional virtual worlds (3DVW). "iVirtualWorld," a prototype of a platform-independent 3DVW creation tool that implements the proposed solution, facilitates 3DVW…

Effect of groundwater geochemistry on pentachlorophenol remediation by smectite-templated nanosized Pd0/Fe0.

Science.gov (United States)

Jia, Hanzhong; Gu, Cheng; Li, Hui; Fan, Xiaoyun; Li, Shouzhu; Wang, Chuanyi

2012-09-01

Zero-valent iron holds great promise in treating groundwater, and its reactivity and efficacy depend on many surrounding factors. In the present work, the effects of solution chemistry such as pH, humic acid (HA), and inorganic ions on pentachlorophenol (PCP) dechlorination by smectite-templated Pd(0)/Fe(0) were systematically studied. Smectite-templated Pd(0)/Fe(0) was prepared by saturating the negatively charged sites of smectite clay with Fe(III) and a small amount of Pd(II), followed by borohydride reduction to convert Fe(III) and Pd(II) into zero-valent metal clusters. Batch experiments were conducted to investigate the effects of water chemistry on PCP remediation. The PCP dechlorination rate critically depends on the reaction pH over the range 6.0~10.0; the rate constant (k (obs)) increases with decreasing the reaction pH value. Also, the PCP remediation is inhibited by HA, which can be attributed to the electron competition of HA with H(+). In addition, the reduction of PCP can be accelerated by various anions, following the order: Cl(-) > HCO (3) (-) > SO (4) (2-) ~no anion. In the case of cations, Ca(2+) and Mg(2+) (10 mM) decrease the dechlorination rate to 0.7959 and 0.7798 from 1.315 h(-1), respectively. After introducing HA into the reaction systems with cations or/and anions, the dechlorination rates are similar to that containing HA alone. This study reveals that low pH and the presence of some anions such as Cl(-) facilitate the PCP dechlorination and induce the rapid consumption of nanosized zero-valent iron simultaneously. However, the dechlorination rate is no longer correlated to the inhibitory or accelerating effects by cations and anions in the presence of 10 mg/L HA.

Heterobimetallic transition metal/rare earth metal bifunctional catalysis: a Cu/Sm/Schiff base complex for syn-selective catalytic asymmetric nitro-Mannich reaction.

Science.gov (United States)

Handa, Shinya; Gnanadesikan, Vijay; Matsunaga, Shigeki; Shibasaki, Masakatsu

2010-04-07

The full details of a catalytic asymmetric syn-selective nitro-Mannich reaction promoted by heterobimetallic Cu/Sm/dinucleating Schiff base complexes are described, demonstrating the effectiveness of the heterobimetallic transition metal/rare earth metal bifunctional catalysis. The first-generation system prepared from Cu(OAc)(2)/Sm(O-iPr)(3)/Schiff base 1a = 1:1:1 with an achiral phenol additive was partially successful for achieving the syn-selective catalytic asymmetric nitro-Mannich reaction. The substrate scope and limitations of the first-generation system remained problematic. After mechanistic studies on the catalyst prepared from Sm(O-iPr)(3), we reoptimized the catalyst preparation method, and a catalyst derived from Sm(5)O(O-iPr)(13) showed broader substrate generality as well as higher reactivity and stereoselectivity compared to Sm(O-iPr)(3). The optimal system with Sm(5)O(O-iPr)(13) was applicable to various aromatic, heteroaromatic, and isomerizable aliphatic N-Boc imines, giving products in 66-99% ee and syn/anti = >20:1-13:1. Catalytic asymmetric synthesis of nemonapride is also demonstrated using the catalyst derived from Sm(5)O(O-iPr)(13).

4fn-15d centroid shift in lanthanides and relation with anion polarizability, covalency, and cation electronegativity

International Nuclear Information System (INIS)

Dorenbos, P.; Andriessen, J.; Eijk, C.W.E. van

2003-01-01

Data collected on the centroid shift of the 5d-configuration of Ce 3+ in oxide and fluoride compounds were recently analyzed with a model involving the correlated motion between 5d-electron and ligand electrons. The correlation effects are proportional to the polarizability of the anion ligands and it leads, like covalency, to lowering of the 5d-orbital energies. By means of ab initio Hartree-Fock-LCAO calculations including configuration interaction the contribution from covalency and correlated motion to the centroid shift are determined separately for Ce 3+ in various compounds. It will be shown that in fluoride compounds, covalency provides an insignificant contribution. In oxides, polarizability appears to be of comparable importance as covalency

Design and Fabrication of a Precision Template for Spine Surgery Using Selective Laser Melting (SLM).

Science.gov (United States)

Wang, Di; Wang, Yimeng; Wang, Jianhua; Song, Changhui; Yang, Yongqiang; Zhang, Zimian; Lin, Hui; Zhen, Yongqiang; Liao, Suixiang

2016-07-22

In order to meet the clinical requirements of spine surgery, this paper proposes the fabrication of the customized template for spine surgery through computer-aided design. A 3D metal printing-selective laser melting (SLM) technique was employed to directly fabricate the 316L stainless steel template, and the metal template with tiny locating holes was used as an auxiliary tool to insert spinal screws inside the patient's body. To guarantee accurate fabrication of the template for cervical vertebra operation, the contact face was placed upwards to improve the joint quality between the template and the cervical vertebra. The joint surface of the printed template had a roughness of Ra = 13 ± 2 μm. After abrasive blasting, the surface roughness was Ra = 7 ± 0.5 μm. The surgical metal template was bound with the 3D-printed Acrylonitrile Butadiene Styrene (ABS) plastic model. The micro-hardness values determined at the cross-sections of SLM-processed samples varied from HV0.3 250 to HV0.3 280, and the measured tensile strength was in the range of 450 MPa to 560 MPa, which showed that the template had requisite strength. Finally, the metal template was clinically used in the patient's surgical operation, and the screws were inserted precisely as the result of using the auxiliary template. The geometrical parameters of the template hole (e.g., diameter and wall thickness) were optimized, and measures were taken to optimize the key geometrical units (e.g., hole units) in metal 3D printing. Compared to the traditional technology of screw insertion, the use of the surgical metal template enabled the screws to be inserted more easily and accurately during spinal surgery. However, the design of the high-quality template should fully take into account the clinical demands of surgeons, as well as the advice of the designing engineers and operating technicians.

An Investigation into the Trueness and Precision of Copy Denture Templates Produced by Rapid Prototyping and Conventional Means.

Science.gov (United States)

Davda, K; Osnes, C; Dillon, S; Wu, J; Hyde, P; Keeling, A

2017-12-01

To assess the trueness and precision of copy denture templates produced using traditional methods and 3D printing. Six copies of a denture were made using: 1. Conventional technique with silicone putty in an impression tray (CT). 2. Conventional technique with no impression tray (CNT). 3. 3D scanning and printing (3D). Scan trueness and precision was investigated by scanning a denture six times and comparing five scans to the sixth. Then the scans of the six CT, CNT and 3D dentures were compared by aligning, in turn, the copies of each denture to the scanned original. Outcome measures were the mean surface-to-surface distance, standard deviation of that distance and the maximum distance. Student's unpaired t-tests with Bonferroni correction were used to analyse the results. The repeated scans of the original denture showed a scan trueness of 0.013mm (SD 0.002) and precision of 0.013mm (SD 0.002). Trueness: CT templates, 0.168mm (0.047), CNT templates 0.195mm (0.034) and 3D 0.103mm (0.021). Precision: CT templates 0.158mm (0.037), CNT 0.233mm (0.073), 3D 0.090mm (0.017). For each outcome measure the 3D templates demonstrated an improvement which was statistically significant (p⟨0.05). 3D printed copy denture templates reproduced the original with greater trueness and precision than conventional techniques. Copyright© 2017 Dennis Barber Ltd.

Photoelectron spectroscopic study on electronic structure of butterfly-templated ZnO

Energy Technology Data Exchange (ETDEWEB)

Kamada, Masao; Sugiyama, Harue; Takahashi, Kazutoshi; Guo, Qixin [Synchrotron Light Application Center, Saga University, Honjo 1, Saga 840-8502 (Japan); Gu, Jiajun; Zhang, Wang; Fan, Tongxiang; Zhang, Di [State Key Laboratory of Metal Matrix Composites, Shanghai Jiaotong University, Shanghai 200030 (China)

2010-06-15

Biological systems have complicated hierarchical architecture involving nano-structures inside, and are expected as another candidate for new nano-templates. The present work reports the photoelectron spectroscopic study on electronic structure of the butterfly-templated ZnO that were successfully produced from butterfly wings. Ultraviolet Photoelectron Spectrum (UPS) of the butterfly-templated ZnO shows clearly the valence band and a Zn-3d peak, indicating that the butterfly-templated ZnO has the same electronic structure as bulk ZnO. However, the details show that the energy positions of the Zn-3d level and the valence-band structure are different between them. The present results indicate that the bonding interaction between Zn-4sp and O-2p orbitals is stronger in the butterfly-templated ZnO, probably due to the nano-structures inside. Important parameters such as band bending and electron affinity are also obtained. The larger band bending and the lower electron affinity are found in the butterfly-templated ZnO (copyright 2010 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

A photoelectron imaging and quantum chemistry study of the deprotonated indole anion.

Science.gov (United States)

Parkes, Michael A; Crellin, Jonathan; Henley, Alice; Fielding, Helen H

2018-05-29

Indole is an important molecular motif in many biological molecules and exists in its deprotonated anionic form in the cyan fluorescent protein, an analogue of green fluorescent protein. However, the electronic structure of the deprotonated indole anion has been relatively unexplored. Here, we use a combination of anion photoelectron velocity-map imaging measurements and quantum chemistry calculations to probe the electronic structure of the deprotonated indole anion. We report vertical detachment energies (VDEs) of 2.45 ± 0.05 eV and 3.20 ± 0.05 eV, respectively. The value for D0 is in agreement with recent high-resolution measurements whereas the value for D1 is a new measurement. We find that the first electronically excited singlet state of the anion, S1(ππ*), lies above the VDE and has shape resonance character with respect to the D0 detachment continuum and Feshbach resonance character with respect to the D1 continuum.

Adaptive template generation for amyloid PET using a deep learning approach.

Science.gov (United States)

Kang, Seung Kwan; Seo, Seongho; Shin, Seong A; Byun, Min Soo; Lee, Dong Young; Kim, Yu Kyeong; Lee, Dong Soo; Lee, Jae Sung

2018-05-11

Accurate spatial normalization (SN) of amyloid positron emission tomography (PET) images for Alzheimer's disease assessment without coregistered anatomical magnetic resonance imaging (MRI) of the same individual is technically challenging. In this study, we applied deep neural networks to generate individually adaptive PET templates for robust and accurate SN of amyloid PET without using matched 3D MR images. Using 681 pairs of simultaneously acquired 11 C-PIB PET and T1-weighted 3D MRI scans of AD, MCI, and cognitively normal subjects, we trained and tested two deep neural networks [convolutional auto-encoder (CAE) and generative adversarial network (GAN)] that produce adaptive best PET templates. More specifically, the networks were trained using 685,100 pieces of augmented data generated by rotating 527 randomly selected datasets and validated using 154 datasets. The input to the supervised neural networks was the 3D PET volume in native space and the label was the spatially normalized 3D PET image using the transformation parameters obtained from MRI-based SN. The proposed deep learning approach significantly enhanced the quantitative accuracy of MRI-less amyloid PET assessment by reducing the SN error observed when an average amyloid PET template is used. Given an input image, the trained deep neural networks rapidly provide individually adaptive 3D PET templates without any discontinuity between the slices (in 0.02 s). As the proposed method does not require 3D MRI for the SN of PET images, it has great potential for use in routine analysis of amyloid PET images in clinical practice and research. © 2018 Wiley Periodicals, Inc.

Specificity of anion-binding in the substrate-pocket ofbacteriorhodopsin

Energy Technology Data Exchange (ETDEWEB)

Facciotti, Marc T.; Cheung, Vincent S.; Lunde, Christopher S.; Rouhani, Shahab; Baliga, Nitin S.; Glaeser, Robert M.

2003-08-30

The structure of the D85S mutant of bacteriorhodopsin with a nitrate anion bound in the Schiff-base binding site, and the structure of the anion-free protein have been obtained in the same crystal form. Together with the previously solved structures of this anion pump, in both the anion-free state and bromide-bound state, these new structures provide insight into how this mutant of bacteriorhodopsin is able to bind a variety of different anions in the same binding pocket. The structural analysis reveals that the main structural change that accommodates different anions is the repositioning of the polar side-chain of S85. On the basis of these x-ray crystal structures, the prediction is then made that the D85S/D212N double mutant might bind similar anions and do so over a broader pH range than does the single mutant. Experimental comparison of the dissociation constants, K{sub d}, for a variety of anions confirms this prediction and demonstrates, in addition, that the binding affinity is dramatically improved by the D212N substitution.

A non-parametric 2D deformable template classifier

DEFF Research Database (Denmark)

Schultz, Nette; Nielsen, Allan Aasbjerg; Conradsen, Knut

2005-01-01

feature space the ship-master will be able to interactively define a segmentation map, which is refined and optimized by the deformable template algorithms. The deformable templates are defined as two-dimensional vector-cycles. Local random transformations are applied to the vector-cycles, and stochastic...

Microporous polymeric 3D scaffolds templated by the layer-by-layer self-assembly.

Science.gov (United States)

Paulraj, Thomas; Feoktistova, Natalia; Velk, Natalia; Uhlig, Katja; Duschl, Claus; Volodkin, Dmitry

2014-08-01

Polymeric scaffolds serve as valuable supports for biological cells since they offer essential features for guiding cellular organization and tissue development. The main challenges for scaffold fabrication are i) to tune an internal structure and ii) to load bio-molecules such as growth factors and control their local concentration and distribution. Here, a new approach for the design of hollow polymeric scaffolds using porous CaCO3 particles (cores) as templates is presented. The cores packed into a microfluidic channel are coated with polymers employing the layer-by-layer (LbL) technique. Subsequent core elimination at mild conditions results in formation of the scaffold composed of interconnected hollow polymer microspheres. The size of the cores determines the feature dimensions and, as a consequence, governs cellular adhesion: for 3T3 fibroblasts an optimal microsphere size is 12 μm. By making use of the carrier properties of the porous CaCO3 cores, the microspheres are loaded with BSA as a model protein. The scaffolds developed here may also be well suited for the localized release of bio-molecules using external triggers such as IR-light. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Body-part templates for recovery of 2D human poses under occlusion

NARCIS (Netherlands)

Poppe, Ronald Walter; Poel, Mannes; Perales, F.J.; Fisher, R.B.

2008-01-01

Detection of humans and estimation of their 2D poses from a single image are challenging tasks. This is especially true when part of the observation is occluded. However, given a limited class of movements, poses can be recovered given the visible body-parts. To this end, we propose a novel template

Synthetic opal as a template for nanostructured materials

Science.gov (United States)

White, Paul A.; Heales, Lindsey; Barber, Richard L.; Turney, Terence W.

2001-04-01

Synthetic opal has been used as a template for making 3D inverse opals of silica, titania and silicone rubber. The materials are mesoporous with connected pores and channels and have better opalescence than the opal templates they replace. Thin films of synthetic opal have been grown onto glass substrates by spin coating and these have also been used as templates for making thin films of inverse opal and as masks for depositing metal nanodots. This method produced hexagonally patterned 50 nm gold dots on a flat graphite substrate.

Options in virtual 3D, optical-impression-based planning of dental implants.

Science.gov (United States)

Reich, Sven; Kern, Thomas; Ritter, Lutz

2014-01-01

If a 3D radiograph, which in today's dentistry often consists of a CBCT dataset, is available for computerized implant planning, the 3D planning should also consider functional prosthetic aspects. In a conventional workflow, the CBCT is done with a specially produced radiopaque prosthetic setup that makes the desired prosthetic situation visible during virtual implant planning. If an exclusively digital workflow is chosen, intraoral digital impressions are taken. On these digital models, the desired prosthetic suprastructures are designed. The entire datasets are virtually superimposed by a "registration" process on the corresponding structures (teeth) in the CBCTs. Thus, both the osseous and prosthetic structures are visible in one single 3D application and make it possible to consider surgical and prosthetic aspects. After having determined the implant positions on the computer screen, a drilling template is designed digitally. According to this design (CAD), a template is printed or milled in CAM process. This template is the first physically extant product in the entire workflow. The article discusses the options and limitations of this workflow.

Rational design of mesoporous metals and related nanomaterials by a soft-template approach.

Science.gov (United States)

Yamauchi, Yusuke; Kuroda, Kazuyuki

2008-04-07

We review recent developments in the preparation of mesoporous metals and related metal-based nanomaterials. Among the many types of mesoporous materials, mesoporous metals hold promise for a wide range of potential applications, such as in electronic devices, magnetic recording media, and metal catalysts, owing to their metallic frameworks. Mesoporous metals with highly ordered networks and narrow pore-size distributions have traditionally been produced by using mesoporous silica as a hard template. This method involves the formation of an original template followed by deposition of metals within the mesopores and subsequent removal of the template. Another synthetic method is the direct-template approach from lyotropic liquid crystals (LLCs) made of nonionic surfactants at high concentrations. Direct-template synthesis creates a novel avenue for the production of mesoporous metals as well as related metal-based nanomaterials. Many mesoporous metals have been prepared by the chemical or electrochemical reduction of metal salts dissolved in aqueous LLC domains. As a soft template, LLCs are more versatile and therefore more advantageous than hard templates. It is possible to produce various nanostructures (e.g., lamellar, 2D hexagonal (p6mm), and 3D cubic (Ia\\3d)), nanoparticles, and nanotubes simply by controlling the composition of the reaction bath.

Multiple anion...π interactions in tris(1,10-phenanthroline-κ(2)N,N')iron(II) bis[1,1,3,3-tetracyano-2-(2-hydroxyethyl)propenide] monohydrate.

Science.gov (United States)

Setifi, Zouaoui; Domasevitch, Konstantin V; Setifi, Fatima; Mach, Pavel; Ng, Seik Weng; Petříček, Vaclav; Dušek, Michal

2013-11-01

In the ionic structure of the title compound, [Fe(C12H8N2)3](C9H5N4O2)2·H2O, the octahedral tris-chelate [Fe(phen)3](2+) dications [Fe-N = 1.9647 (14)-1.9769 (14) Å; phen is 1,10-phenathroline] afford one-dimensional chains by a series of slipped π-π stacking interactions [centroid-to-centroid distances = 3.792 (3) and 3.939 (3) Å]. The 1,1,3,3-tetracyano-2-(2-hydroxyethyl)propenide anions, denoted tcnoetOH(-), reveal an appreciable delocalization of π-electron density, involving the central propenide [C-C = 1.383 (3)-1.401 (2) Å] fragment and four nitrile groups, and this is also supported by density functional theory (DFT) calculations at the B97D/6-311+G(2d,2p) level. Primary noncovalent inter-moiety interactions comprise conventional O-H...O(N) and weak C-H...O(N) hydrogen bonding [O...O(N) = 2.833 (2)-3.289 (5) Å and C...O(N) = 3.132 (2)-3.439 (2) Å]. The double anion...π interaction involving a nitrile group of tcnoetOH(-) and two cis-positioned pyridine rings (`π-pocket') of [Fe(phen)3](2+) [N...centroid = 3.212 (2) and 3.418 (2) Å] suggest the relevance of anion...π stackings for charge-diffuse polycyanoanions and common M-chelate species.

Direct NMR Evidence that Transient Tautomeric and Anionic States in dG·dT Form Watson-Crick-like Base Pairs.

Science.gov (United States)

Szymanski, Eric S; Kimsey, Isaac J; Al-Hashimi, Hashim M

2017-03-29

The replicative and translational machinery utilizes the unique geometry of canonical G·C and A·T/U Watson-Crick base pairs to discriminate against DNA and RNA mismatches in order to ensure high fidelity replication, transcription, and translation. There is growing evidence that spontaneous errors occur when mismatches adopt a Watson-Crick-like geometry through tautomerization and/or ionization of the bases. Studies employing NMR relaxation dispersion recently showed that wobble dG·dT and rG·rU mismatches in DNA and RNA duplexes transiently form tautomeric and anionic species with probabilities (≈0.01-0.40%) that are in concordance with replicative and translational errors. Although computational studies indicate that these exceptionally short-lived and low-abundance species form Watson-Crick-like base pairs, their conformation could not be directly deduced from the experimental data, and alternative pairing geometries could not be ruled out. Here, we report direct NMR evidence that the transient tautomeric and anionic species form hydrogen-bonded Watson-Crick-like base pairs. A guanine-to-inosine substitution, which selectively knocks out a Watson-Crick-type (G)N2H 2 ···O2(T) hydrogen bond, significantly destabilized the transient tautomeric and anionic species, as assessed by lack of any detectable chemical exchange by imino nitrogen rotating frame spin relaxation (R 1ρ ) experiments. An 15 N R 1ρ NMR experiment targeting the amino nitrogen of guanine (dG-N2) provides direct evidence for Watson-Crick (G)N2H 2 ···O2(T) hydrogen bonding in the transient tautomeric state. The strategy presented in this work can be generally applied to examine hydrogen-bonding patterns in nucleic acid transient states including in other tautomeric and anionic species that are postulated to play roles in replication and translational errors.

Design and Fabrication of a Precision Template for Spine Surgery Using Selective Laser Melting (SLM

Directory of Open Access Journals (Sweden)

Di Wang

2016-07-01

Full Text Available In order to meet the clinical requirements of spine surgery, this paper proposes the fabrication of the customized template for spine surgery through computer-aided design. A 3D metal printing-selective laser melting (SLM technique was employed to directly fabricate the 316L stainless steel template, and the metal template with tiny locating holes was used as an auxiliary tool to insert spinal screws inside the patient’s body. To guarantee accurate fabrication of the template for cervical vertebra operation, the contact face was placed upwards to improve the joint quality between the template and the cervical vertebra. The joint surface of the printed template had a roughness of Ra = 13 ± 2 μm. After abrasive blasting, the surface roughness was Ra = 7 ± 0.5 μm. The surgical metal template was bound with the 3D-printed Acrylonitrile Butadiene Styrene (ABS plastic model. The micro-hardness values determined at the cross-sections of SLM-processed samples varied from HV0.3 250 to HV0.3 280, and the measured tensile strength was in the range of 450 MPa to 560 MPa, which showed that the template had requisite strength. Finally, the metal template was clinically used in the patient’s surgical operation, and the screws were inserted precisely as the result of using the auxiliary template. The geometrical parameters of the template hole (e.g., diameter and wall thickness were optimized, and measures were taken to optimize the key geometrical units (e.g., hole units in metal 3D printing. Compared to the traditional technology of screw insertion, the use of the surgical metal template enabled the screws to be inserted more easily and accurately during spinal surgery. However, the design of the high-quality template should fully take into account the clinical demands of surgeons, as well as the advice of the designing engineers and operating technicians.

Early-Late Heterobimetallic Complexes Linked by Phosphinoamide Ligands. Tuning Redox Potentials and Small Molecule Activation

Energy Technology Data Exchange (ETDEWEB)

Thomas, Christine M. [Brandeis Univ., Waltham, MA (United States)

2015-08-01

Recent attention in the chemical community has been focused on the energy efficient and environmentally benign conversion of abundant small molecules (CO2, H2O, etc.) to useful liquid fuels. This project addresses these goals by examining fundamental aspects of catalyst design to ultimately access small molecule activation processes under mild conditions. Specifically, Thomas and coworkers have targetted heterobimetallic complexes that feature metal centers with vastly different electronic properties, dictated both by their respective positions on the periodic table and their coordination environment. Unlike homobimetallic complexes featuring identical or similar metals, the bonds between metals in early/late heterobimetallics are more polarized, with the more electron-rich late metal center donating electron density to the more electron-deficient early metal center. While metal-metal bonds pose an interesting strategy for storing redox equivalents and stabilizing reactive metal fragments, the polar character of metal-metal bonds in heterobimetallic complexes renders these molecules ideally poised to react with small molecule substrates via cleavage of energy-rich single and double bonds. In addition, metal-metal interactions have been shown to dramatically affect redox potentials and promote multielectron redox activity, suggesting that metal-metal interactions may provide a mechanism to tune redox potentials and access substrate reduction/activation at mild overpotentials. This research project has provided a better fundamental understanding of how interactions between transition metals can be used as a strategy to promote and/or control chemical transformations related to the clean production of fuels. While this project focused on the study of homogeneous systems, it is anticipated that the broad conclusions drawn from these investigations will be applicable to heterogeneous catalysis as well, particularly on heterogeneous processes that occur at interfaces in

Template Assembly for Detailed Urban Reconstruction

KAUST Repository

Nan, Liangliang; Wonka, Peter; Ghanem, Bernard; Jiang, Caigui

2015-01-01

Structure from Motion and Multi View Stereo, and we model a set of 3D templates of facade details. Next, we optimize the initial coarse model to enforce consistency between geometry and appearance (texture images). Then, building details are reconstructed

Solid-Phase Synthesis of Molecularly Imprinted Polymer Nanoparticles with a Reusable Template - "Plastic Antibodies".

Science.gov (United States)

Poma, Alessandro; Guerreiro, Antonio; Whitcombe, Michael J; Piletska, Elena V; Turner, Anthony P F; Piletsky, Sergey A

2013-06-13

Molecularly Imprinted Polymers (MIPs) are generic alternatives to antibodies in sensors, diagnostics and separations. To displace biomolecules without radical changes in infrastructure in device manufacture, MIPs should share their characteristics (solubility, size, specificity and affinity, localized binding domain) whilst maintaining the advantages of MIPs (low-cost, short development time and high stability) hence the interest in MIP nanoparticles. Herein we report a reusable solid-phase template approach (fully compatible with automation) for the synthesis of MIP nanoparticles and their precise manufacture using a prototype automated UV photochemical reactor. Batches of nanoparticles (30-400 nm) with narrow size distributions imprinted with: melamine (d = 60 nm, K d = 6.3 × 10 -8 m), vancomycin (d = 250 nm, K d = 3.4 × 10 -9 m), a peptide (d = 350 nm, K d = 4.8 × 10 -8 m) and proteins have been produced. Our instrument uses a column packed with glass beads, bearing the template. Process parameters are under computer control, requiring minimal manual intervention. For the first time we demonstrate the reliable re-use of molecular templates in the synthesis of MIPs (≥ 30 batches of nanoMIPs without loss of performance). NanoMIPs are produced template-free and the solid-phase acts both as template and affinity separation medium.

MRP3, an organic anion transporter able to transport anti-cancer drugs

OpenAIRE

Kool, Marcel; van der Linden, Marcel; de Haas, Marcel; Scheffer, George L.; de Vree, J. Marleen L.; Smith, Alexander J.; Jansen, Gerrit; Peters, Godefridus J.; Ponne, Nico; Scheper, Rik J.; Elferink, Ronald P. J. Oude; Baas, Frank; Borst, Piet

1999-01-01

The human multidrug-resistance protein (MRP) gene family contains at least six members: MRP1, encoding the multidrug-resistance protein; MRP2 or cMOAT, encoding the canalicular multispecific organic anion transporter; and four homologs, called MRP3, MRP4, MRP5, and MRP6. In this report, we characterize MRP3, the closest homolog of MRP1. Cell lines were retrovirally transduced with MRP3 cDNA, and new monoclonal antibodies specific for MRP3 were generated. We show that MRP3 is an organic anion ...

Ionic liquid based on α-amino acid anion and N7,N9-dimethylguaninium cation ([dMG][AA]): theoretical study on the structure and electronic properties.

Science.gov (United States)

Shakourian-Fard, Mehdi; Fattahi, Alireza; Bayat, Ahmad

2012-06-07

The interactions between five amino acid based anions ([AA](-) (AA = Gly, Phe, His, Try, and Tyr)) and N7,N9-dimethylguaninium cation ([dMG](+)) have been investigated by the hybrid density functional theory method B3LYP together with the basis set 6-311++G(d,p). The calculated interaction energy was found to decrease in magnitude with increasing side-chain length in the amino acid anion. The interaction between the [dMG](+) cation and [AA](-) anion in the most stable configurations of ion pairs is a hydrogen bonding interaction. These hydrogen bonds (H bonds) were analyzed by the quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analysis. Finally, several correlations between electron densities in bond critical points of hydrogen bonds and interaction energy as well as vibrational frequencies in the most stable configurations of ion pairs have been checked.

Novel Fragmentation Pathways of Anionic Adducts of Steroids Formed by Electrospray Anion Attachment Involving Regioselective Attachment, Regiospecific Decompositions, Charge-Induced Pathways, and Ion-Dipole Complex Intermediates

Science.gov (United States)

Rannulu, Nalaka S.; Cole, Richard B.

2012-09-01

The analysis of several bifunctional neutral steroids, 5-α-pregnane diol (5-α-pregnane-3α-20βdiol), estradiol (3,17α-dihydroxy-1,3,5(10)-estratriene), progesterone (4-pregnene-3,20-dione), lupeol (3β-hydroxy-20(29)-lupene), pregnenolone (5-pregnen-3β-ol-20-one), and pregnenolone acetate (5-pregnen-3β-ol-20-one acetate) was accomplished by negative ion electrospray mass spectrometry (ESI-MS) employing adduct formation with various anions: fluoride, bicarbonate, acetate, and chloride. Fluoride yielded higher abundances of anionic adducts and more substantial abundances of deprotonated molecules compared with other investigated anions. Collision-induced dissociation (CID) of precursor [M + anion]- adducts of these steroids revealed that fluoride adduct [M + F]- precursors first lose HF to produce [M - H]- and then undergo consecutive decompositions to yield higher abundances of structurally-informative product ions than the other tested anions. In addition to charge-remote fragmentations, the majority of CID pathways of estradiol are deduced to occur via charge-induced fragmentation. Most interestingly, certain anions exhibit preferential attachment to a specific site on these bifunctional steroid molecules, which we are calling "regioselective anion attachment." Regioselective anion attachment is evidenced by subsequent regiospecific decomposition. Regioselective attachment of fluoride (and acetate) anions to low (and moderate) acidity functional groups of pregnenolone, respectively, is demonstrated using deuterated compounds. Moreover, the formation of unique intermediate ion-dipole complexes leading to novel fragmentation pathways of fluoride adducts of pregnenolone acetate, and bicarbonate adducts of d4-pregnenolone, are also discussed.

Organic anion transporter 3- and organic anion transporting polypeptides 1B1- and 1B3-mediated transport of catalposide

Directory of Open Access Journals (Sweden)

Jeong HU

2015-01-01

Full Text Available Hyeon-Uk Jeong,1 Mihwa Kwon,2 Yongnam Lee,3 Ji Seok Yoo,3 Dae Hee Shin,3 Im-Sook Song,2 Hye Suk Lee1 1College of Pharmacy, The Catholic University of Korea, Bucheon 420-743, Korea; 2College of Pharmacy and Research Institute of Pharmaceutical Sciences, Kyungpook National University, Daegu 702-701, Korea; 3Central R&D Institute, Yungjin Pharm Co., Ltd., Suwon 443-270, Korea Abstract: We investigated the in vitro transport characteristics of catalposide in HEK293 cells overexpressing organic anion transporter 1 (OAT1, OAT3, organic anion transporting polypeptide 1B1 (OATP1B1, OATP1B3, organic cation transporter 1 (OCT1, OCT2, P-glycoprotein (P-gp, and breast cancer resistance protein (BCRP. The transport mechanism of catalposide was investigated in HEK293 and LLC-PK1 cells overexpressing the relevant transporters. The uptake of catalposide was 319-, 13.6-, and 9.3-fold greater in HEK293 cells overexpressing OAT3, OATP1B1, and OATP1B3 transporters, respectively, than in HEK293 control cells. The increased uptake of catalposide via the OAT3, OATP1B1, and OATP1B3 transporters was decreased to basal levels in the presence of representative inhibitors such as probenecid, furosemide, and cimetidine (for OAT3 and cyclosporin A, gemfibrozil, and rifampin (for OATP1B1 and OATP1B3. The concentration-dependent OAT3-mediated uptake of catalposide revealed the following kinetic parameters: Michaelis constant (Km =41.5 µM, maximum uptake rate (Vmax =46.2 pmol/minute, and intrinsic clearance (CLint =1.11 µL/minute. OATP1B1- and OATP1B3-mediated catalposide uptake also showed concentration dependency, with low CLint values of 0.035 and 0.034 µL/minute, respectively. However, the OCT1, OCT2, OAT1, P-gp, and BCRP transporters were apparently not involved in the uptake of catalposide into cells. In addition, catalposide inhibited the transport activities of OAT3, OATP1B1, and OATP1B3 with half-maximal inhibitory concentration values of 83, 200, and 235 µ

Dithieno[3,2-a:2',3'-c]phenazine-based Chemical Probe for Anions: A Spectroscopic Study of Binding

KAUST Repository

El-Assaad, Tarek H.

2015-04-27

The synthesis of a new anion-responsive molecule N,N\\'-(2,5-bis(4-(tert-butyl)phenyl)dithieno[3,2-a:2\\',3\\'-c]phenazine-9,10-diyl)bis(4-methylbenzenesulfonamide) (1) is reported. The sensitivities of the spectroscopic properties of 1 in the presence of various anions were examined using UV-vis absorption spectroscopy, fluorescence and 1H NMR titration experiments. Strong binding of 1 to carboxylate, cyanide, fluoride and dihydrogen phosphate anions results in an increase in quantum yield for emission of 1, and changes in its 1H NMR chemical shifts. A significant electrostatic interaction of the tetrabutylammonium cation with 1, upon strong binding with the counter anion, was also indicated by the chemical shifts observed in the 1H NMR titrations. Binding constants of 1 to anions are also calculated based on the binding isotherms derived from NMR and UV-Vis titrations. DFT calculations show that the anion does not significantly impact the HOMO/LUMO levels (and subsequently the S0 -> S1 transition), but rather changes the strength of the S0 -> S2 transition, which accounts for the observed changes in the UV-vis spectra.

Anion-exchange and anthracene-encapsulation within copper(II) and manganese(II)-triazole metal-organic confined space in a single crystal-to-single crystal transformation fashion.

Science.gov (United States)

Liu, Ju-Yan; Wang, Qian; Zhang, Li-Jun; Yuan, Bin; Xu, Yao-Yao; Zhang, Xin; Zhao, Cong-Ying; Wang, Dan; Yuan, Yue; Wang, Ying; Ding, Bin; Zhao, Xiao-Jun; Yue, Min Min

2014-06-16

A new multidentate ligand 1-(9-(1H-1,2,4-triazol-1-yl)anthracen-10-yl)-1H-1,2,4-triazole (tatrz) was designed and synthesized. Using tatrz as a building block, three novel coordination frameworks, namely, {[Cu(tatrz)2(NO3)2]·(CH3OH)·4H2O}n (1), {[Cu(tatrz)2(H2O)2](BF4)2}n (2), and [Mn(tatrz)2(SCN)2(CH3OH)]·2H2O (3) can be isolated. Anion-exchange experiment indicates that NO3(-) anions in the two-dimensional (2D) copper framework of 1 can be completely exchanged by ClO4(-) in an irreversible single crystal-to-single crystal (SC-SC) transformation fashion, as evidenced by the anion-exchange products of {[Cu(tatrz)2(H2O)2](ClO4)2·4CH3OH} (1a). Further, if 1a was employed as a precursor in N,N-dimethylformamide (DMF), an isomorphic solvate of {[Cu(tatrz)2(DMF)2](ClO4)2·2H2O}n (1b) can be generated during the reversible dynamic transformation process. When 1 was immersed in CH3OH, a distinct 2D layer {[Cu(tatrz)2(NO3)2]·4.4CH3OH·0.6H2O}n (1c) was isolated. Interestingly, the solvent-exchange conversion is also invertible between 1 and 1c, which exhibits spongelike dynamic behavior with retention of crystalline integrity. If the 2-fold interpenetrating three-dimensional (3D) framework 2 is selected, it can be transformed into another 2-fold interpenetrating 3D framework {[Cu(tatrz)2(H2O)2](ClO4)2·5.56H2O}n (2a) in a reversible SC-SC transformation fashion. However, when the light yellow crystals of mononuclear complex 3 were exposed to trichloromethane containing aromatic organic anthracene (atan), through our careful observation, the crystals of 3 were dissolved and reassembled into dark brown crystals of 2D crystalline coordination framework {[Mn(tatrz)2(SCN)2]·(atan)}n (3a). X-ray diffraction revealed that in 3a, atan acting as an organic template was encapsulated in the confined space of the 2D grid. Luminescent measurements illustrate that 3a is the first report of multidimensional polymers based on triazole derivatives as luminescent probes of Mg(2+).

3D-DART: a DNA structure modelling server

NARCIS (Netherlands)

van Dijk, M.; Bonvin, A.M.J.J.

2009-01-01

There is a growing interest in structural studies of DNA by both experimental and computational approaches. Often, 3D-structural models of DNA are required, for instance, to serve as templates for homology modeling, as starting structures for macro-molecular docking or as scaffold for NMR structure

Construction of optimal 3-node plate bending triangles by templates

Science.gov (United States)

Felippa, C. A.; Militello, C.

A finite element template is a parametrized algebraic form that reduces to specific finite elements by setting numerical values to the free parameters. The present study concerns Kirchhoff Plate-Bending Triangles (KPT) with 3 nodes and 9 degrees of freedom. A 37-parameter template is constructed using the Assumed Natural Deviatoric Strain (ANDES). Specialization of this template includes well known elements such as DKT and HCT. The question addressed here is: can these parameters be selected to produce high performance elements? The study is carried out by staged application of constraints on the free parameters. The first stage produces element families satisfying invariance and aspect ratio insensitivity conditions. Application of energy balance constraints produces specific elements. The performance of such elements in benchmark tests is presently under study.

Recycling of surfactant template in mesoporous MCM-41 synthesis

Science.gov (United States)

Lai, J. Y.; Twaiq, F.; Ngu, L. H.

2017-06-01

The recycling of surfactant template is investigated through the reuse of the surfactant template in the mesoporous MCM-41 synthesis process. In the synthesis of MCM-41, tetraethylorthosilicate (TEOS) solution in water was utilized as the silica source while hexadecyltrimethylammonium bromide (CTAB) solution in ethyl alcohol was used as a surfactant template. The synthesized gel is formed thoroughly by mixing the two solutions under acid conditions with a pH value of 0.5 for 1 hour and kept for crystallization for 48 hours. The as-synthesized MCM-41 powder is recovered by filtration while the filtrate (mother liquor) was then reused for the second synthesis cycle. The synthesis procedure was repeated till no further solid product was formed. The synthesized gel was not produced in the unifying solution in the fifth cycle of MCM-41 synthesis. The quality of the calcined MCM-41 powder produced in each synthesis cycle was evaluated by calculating the amount of MCM-41 produced and the surface area of the powder product. The result showed that 1.28, 0.37, 1.64, 1.90 and 0.037 g were obtained in the 1st, 2nd, 3rd, 4th and 5th synthesis cycle, respectively. The surface area of the powder produced was found to be 1170, 916, 728, and 508 m2/g for 1st, 2nd, 3rd and 4th respectively. The concentration of the surfactant template has reached value lower than the critical micelle concentration (CMC) and remained constant after the 4th cycle. There was no further formation of gel due to low availability in the interaction between silicate anions and surfactant cations when the amount of TEOS was fixed for every synthesis cycle.

Anion-Dependent Exocyclic Mercury(II) Coordination Polymers of Bis-dithiamacrocycle

Energy Technology Data Exchange (ETDEWEB)

Siewe, Arlette Deukam; Kim, Seul Gi; Choi, Kyu Seong [Kyungnam University, Changwon (Korea, Republic of); Lee, Shim Sung [Gyeongsang National University, Jinju (Korea, Republic of)

2014-09-15

Synthesis and structural characterization of mercury(II) halides and perchlorate complexes of bis-OS{sub 2}-Synthesis and structural characterization of mercury(II) halides and perchlorate complexes of bis-OS{sub 2}- macrocycle (L) are reported. L reacts with mercury(II) chloride and bromide to yield an isostructural 2D coordination polymers with type [Hg(L)X{sub 2}]n (1: X = Cl and 2: X = Br). In 1, each Hg atom which lies outside the cavity is six-coordinate with a distorted octahedral geometry, being bound to four adjacent ligands via monodentate Hg-S bonds and two remaining sites are occupied by two terminal chlorido ligands to form a fishnet-like 2D structure. When reacting with mercury(II) iodide, L afforded a 1D coordination polymer [Hg{sub 2}(L)I{sub 4}]·CHCl{sub 3}n in which each exocyclic Hg atom is four-coordinate, being bound to two sulfur donors from different ligands doubly bridging the ligand molecules in a head-to-tail mode. The coordination sphere in 3 is completed by two iodo terminal ligands, adopting a distorted tetrahedral geometry. On reacting with mercury(II) perchlorate, L forms solvent-coordinated 1D coordination polymer ([Hg{sub 2}(L)(DMF){sub 6}](ClO{sub 4}){sub 4}·2DMF)n instead of the anion-coordination. In 4, the Hg atom is five-coordinate, being bound to two sulfur donors from two different ligands doubly bridging the ligand molecules in a side-by-side mode to form a ribbon-like 1D structure.. The three remaining coordination sites in 4 are completed by three DMF molecules in a monodentate manner. Consequently, the different structures and connectivity patterns for the observed exocyclic coordination polymers depending on the anions used are influenced not only by the coordination ability of the anions but also by anion sizes macrocycle (L) are reported. L reacts with mercury(II) chloride and bromide to yield an isostructural 2D coordination polymers with type [Hg(L)X{sub 2}]n (1: X = Cl and 2: X = Br). In 1, each Hg atom which lies

An ab initio study on BeX 3- superhalogen anions (X = F, Cl, Br)

Science.gov (United States)

Anusiewicz, Iwona; Skurski, Piotr

2002-06-01

The vertical electron detachment energies (VDE) of 10 BeX 3- (X = F, Cl, Br) anions were calculated at the outer valence Green function (OVGF) level with the 6-311++G(3df) basis sets. The largest vertical electron binding energy was found for BeF 3- system (7.63 eV). All negatively charged species possess the vertical electron detachment energies that are larger than 5.5 eV and thus may be termed superhalogen anions. The strong dependence of the VDE of the BeX 3- species on the ligand-central atom (Be-X) distance and on the partial atomic charge localized on Be was observed and discussed, as well as the other factors that may influence the electronic stability of such anions. In addition, the usefulness of the various theoretical treatments for estimating the VDEs of superhalogen anions was tested and analyzed.

New modulated design, docking and synthesis of carbohydrate-conjugate heterobimetallic CuII-SnIV complex as potential topoisomerase II inhibitor: in vitro DNA binding, cleavage and cytotoxicity against human cancer cell lines.

Science.gov (United States)

Tabassum, Sartaj; Afzal, Mohd; Arjmand, Farukh

2014-03-03

New carbohydrate-conjugate heterobimetallic complexes [C₂₂H₅₀N₆O₁₃CuSnCl₂] (3) and [C₂₂H₅₈N₆O₁₇NiSnCl₂] (4) were synthesized from their monometallic analogs [C₂₂H₅₂N₆O₁₃Cu] (1) and [C₂₂H₆₀N₆O₁₇Ni] (2) containing N-glycoside ligand (L). In vitro DNA binding studies of L and complexes (1-4) with CT DNA were carried out by employing various biophysical and molecular docking techniques which revealed that heterobimetallic complex 3 strongly binds to DNA in comparison to 4, monometallic complexes (1 and 2) and the free ligand. Complex 3 cleaves pBR322 DNA via hydrolytic pathway (confirmed by T4 DNA ligase assay) and inhibited Topo-II activity in a dose-dependent manner. Furthermore, complex 3 was docked into the ATPase domain of human-Topo-II in order to probe the possible mechanism of inhibition. Copyright © 2013 Elsevier Masson SAS. All rights reserved.

An ab initio study on MgX3- and CaX3- superhalogen anions (X=F, Cl, Br)

International Nuclear Information System (INIS)

Anusiewicz, Iwona; Sobczyk, Monika; Dabkowska, Iwona; Skurski, Piotr

2003-01-01

The vertical electron detachment energies (VDEs) of twenty MX 3 - (M=Mg, Ca; X=F, Cl, Br) anions were calculated at the OVGF level with the 6-311++G(3df) basis sets. The largest vertical electron binding energy was found for MgF 3 - system (8.793 eV). All negatively charged species possess the VDEs that are larger than 5.9 eV and thus may be termed superhalogen anions. The strong dependence of the VDE of the MX 3 - species on the ligand-central atom (M-X) distance and on the partial atomic charge localized on Mg or Ca was observed and discussed, as well as the other factors that may influence the electronic stability of such anions

An ab initio study on MgX 3- and CaX 3- superhalogen anions (X=F, Cl, Br)

Science.gov (United States)

Anusiewicz, Iwona; Sobczyk, Monika; Dąbkowska, Iwona; Skurski, Piotr

2003-06-01

The vertical electron detachment energies (VDEs) of twenty MX 3- (M=Mg, Ca; X=F, Cl, Br) anions were calculated at the OVGF level with the 6-311++G(3df) basis sets. The largest vertical electron binding energy was found for MgF 3- system (8.793 eV). All negatively charged species possess the VDEs that are larger than 5.9 eV and thus may be termed superhalogen anions. The strong dependence of the VDE of the MX 3- species on the ligand-central atom (M-X) distance and on the partial atomic charge localized on Mg or Ca was observed and discussed, as well as the other factors that may influence the electronic stability of such anions.

3D ear identification based on sparse representation.

Directory of Open Access Journals (Sweden)

Lin Zhang

Full Text Available Biometrics based personal authentication is an effective way for automatically recognizing, with a high confidence, a person's identity. Recently, 3D ear shape has attracted tremendous interests in research field due to its richness of feature and ease of acquisition. However, the existing ICP (Iterative Closet Point-based 3D ear matching methods prevalent in the literature are not quite efficient to cope with the one-to-many identification case. In this paper, we aim to fill this gap by proposing a novel effective fully automatic 3D ear identification system. We at first propose an accurate and efficient template-based ear detection method. By utilizing such a method, the extracted ear regions are represented in a common canonical coordinate system determined by the ear contour template, which facilitates much the following stages of feature extraction and classification. For each extracted 3D ear, a feature vector is generated as its representation by making use of a PCA-based local feature descriptor. At the stage of classification, we resort to the sparse representation based classification approach, which actually solves an l1-minimization problem. To the best of our knowledge, this is the first work introducing the sparse representation framework into the field of 3D ear identification. Extensive experiments conducted on a benchmark dataset corroborate the effectiveness and efficiency of the proposed approach. The associated Matlab source code and the evaluation results have been made publicly online available at http://sse.tongji.edu.cn/linzhang/ear/srcear/srcear.htm.

3-D periodic mesoporous nickel oxide for nonenzymatic uric acid sensors with improved sensitivity

Science.gov (United States)

Huang, Wei; Cao, Yang; Chen, Yong; Zhou, Yang; Huang, Qingyou

2015-12-01

3-D periodic mesoporous nickel oxide (NiO) particles with crystalline walls have been synthesized through the microwave-assisted hard template route toward the KIT-6 silica. It was investigated as a nonenzymatic amperometric sensor for the detection of uric acid. 3-D periodic nickel oxide matrix has been obtained by the hard template route from the KIT-6 silica template. The crystalline nickel oxide belonged to the Ia3d space group, and its structure was characterized by X-ray diffraction (XRD), N2 adsorption-desorption, and transmission electron microscopy (TEM). The analysis results showed that the microwave-assisted mesoporous NiO materials were more appropriate to be electrochemical sensors than the traditional mesoporous NiO. Cyclic voltammetry (CV) revealed that 3-D periodic NiO exhibited a direct electrocatalytic activity for the oxidation of uric acid in sodium hydroxide solution. The enzyme-less amperometric sensor used in the detection of uric acid with detection limit of 0.005 μM (S/N = 3) over wide linear detection ranges up to 0.374 mM and with a high sensitivity of 756.26 μA mM-1 cm-2, and a possible mechanism was also given in the paper.

Simple shape space for 3D face registration

Science.gov (United States)

Košir, Andrej; Perkon, Igor; Bracun, Drago; Tasic, Jurij; Mozina, Janez

2009-09-01

Three dimensional (3D) face recognition is a topic getting increasing interest in biometric applications. In our research framework we developed a laser scanner that provides 3D cloud information and texture data. In a user scenario with cooperative subjects with indoor light conditions, we address three problems of 3D face biometrics: the face registration, the formulation of a shape space together with a special designed gradient algorithm and the impact of initial approximation to the convergence of a registration algorithm. By defining the face registration as a problem of aligning a 3D data cloud with a predefined reference template, we solve the registration problem with a second order gradient algorithm working on a shape space designed for reducing the computational complexity of the method.

Sponge-Templated Macroporous Graphene Network for Piezoelectric ZnO Nanogenerator.

Science.gov (United States)

Li, Xinda; Chen, Yi; Kumar, Amit; Mahmoud, Ahmed; Nychka, John A; Chung, Hyun-Joong

2015-09-23

We report a simple approach to fabricate zinc oxide (ZnO) nanowire based electricity generators on three-dimensional (3D) graphene networks by utilizing a commercial polyurethane (PU) sponge as a structural template. Here, a 3D network of graphene oxide is deposited from solution on the template and then is chemically reduced. Following steps of ZnO nanowire growth, polydimethylsiloxane (PDMS) backfilling and electrode lamination completes the fabrication processes. When compared to conventional generators with 2D planar geometry, the sponge template provides a 3D structure that has a potential to increase power density per unit area. The modified one-pot ZnO synthesis method allows the whole process to be inexpensive and environmentally benign. The nanogenerator yields an open circuit voltage of ∼0.5 V and short circuit current density of ∼2 μA/cm(2), while the output was found to be consistent after ∼3000 cycles. Finite element analysis of stress distribution showed that external stress is concentrated to deform ZnO nanowires by orders of magnitude compared to surrounding PU and PDMS, in agreement with our experiment. It is shown that the backfilled PDMS plays a crucial role for the stress concentration, which leads to an efficient electricity generation.

Synthesis, physicochemical studies and biological evaluation of unimetallic and heterobimetallic complexes of hexadentate dihydrazone ligands

Directory of Open Access Journals (Sweden)

Fathy A. El Saied

2017-03-01

Full Text Available A new coordination unimetallic and heterobimetallic complexes of hexadentate N2O4 donor dihydrazone ligands were prepared by the condensation of 4-formyl antipyrine with adipic dihydrazide and succinic dihydrazide. The ligands (1 and (11 and their complexes thoroughly characterized using various analytical, physical and spectroscopic techniques, which indicate a distorted octahedral geometry around the metal ions. The ESR spectra of solid copper(II complexes (2–4 and (12–14 showed axial symmetry with g||>g⊥ > ge, indicating distorted octahedral structure and the presence of the unpaired electron in a d(x2−y2 orbital with significant covalent bond character. The antimicrobial activity results of the metal compounds (2–5, (7, (10, (12–15 and (17 show that, all these complexes exhibit inhibitory moderate to mild effects towards Bacillus subtilis, Escherichia coli and Aspergillus niger.

In situ tetrazole templated chair-like decanuclear azido-cobalt(II) SMM containing both tetra- and octa-hedral Co(II) ions.

Science.gov (United States)

Zhang, Yuan-Zhu; Gao, Song; Sato, Osamu

2015-01-14

An azido-bridged chair-like decanuclear cluster: [Co(II)10(bzp)8(Metz)2(N3)18]·4MeOH·3H2O (1, bzp = 2-benzoylpyridine and HMetz = 5-methyl-1H-tetrazole) was prepared with in situ tetrazolate anions as templates in a sealed system. 1 containing both octahedral and tetrahedral Co(II) ions exhibited slow relaxation of magnetization with an effective barrier of 26 K under an applied dc field of 1 kOe.

3D accuracy of implant positions in template-guided implant placement as a function of the remaining teeth and the surgical procedure: a retrospective study.

Science.gov (United States)

Schnutenhaus, Sigmar; Edelmann, Cornelia; Rudolph, Heike; Dreyhaupt, Jens; Luthardt, Ralph G

2018-01-22

The aim of this study was to investigate differences between the virtually planned and clinically achieved implant positions in completely template-guided implantations as a function of the type of edentulous space, the residual natural dentition, and the surgical implementation. Fifty-six patient cases with a total of 122 implants were evaluated retrospectively. The implantations were completely template-based. The data of the planned implant positions were overlaid with the actual clinical implant positions, followed by measurements of the 3D deviations in terms of coronal (x c ) and apical distance, height (x h ), and angulation (ang) and statistical analysis. The mean x c was 1.2 mm (SD 0.7 mm); the mean x a was 1.8 mm (SD 0.9 mm), the mean x h was 0.8 mm (SD 0.7 mm); and the mean ang was 4.8° (SD 3.1). The type of edentulous space and the jaw (maxilla/mandible) had no significant effect on the results in terms of implant positions. The presence of an adjacent natural tooth at the time of implantation had a significant influence on x h (p = 0.04) and ang (p = 0.05). No significant differences were found regarding the surgical approach for any of the parameters examined. The results of our study are in the same range as those of other studies. Template-guided implantation offers a high degree of accuracy even in the presence of different configurations of the residual dentition or different surgical approaches. A clinical benefit is therefore present, especially from a prosthetic point of view. The clinically achievable accuracy can be described as sufficient for further prosthetic treatment, given the intrinsic and methodological tolerances, making prosthetic rehabilitation safe and predictable.

3D-printed orthodontic brackets - proof of concept.

Science.gov (United States)

Krey, Karl-Friedrich; Darkazanly, Nawras; Kühnert, Rolf; Ruge, Sebastian

Today, orthodontic treatment with fixed appliances is usually carried out using preprogrammed straight-wire brackets made of metal or ceramics. The goal of this study was to determine the possibility of clinically implementing a fully digital workflow with individually designed and three-dimensionally printed (3D-printed) brackets. Edgewise brackets were designed using computer-aided design (CAD) software for demonstration purposes. After segmentation of the malocclusion model generated based on intraoral scan data, the brackets were digitally positioned on the teeth and a target occlusion model created. The thus-defined tooth position was used to generate a template for an individualized arch form in the horizontal plane. The base contours of the brackets were modified to match the shape of the tooth surfaces, and a positioning guide (fabricated beforehand) was used to ensure that the brackets were bonded at the correct angle and position. The brackets, positioning guide, and retainer splint, digitally designed on the target occlusion model, were 3D printed using a Digital Light Processing (DLP) 3D printer. The archwires were individually pre-bent using the template. In the treatment sequence, it was shown for the first time that, in principle, it is possible to perform treatment with an individualized 3D-printed brackets system by using the proposed fully digital workflow. Technical aspects of the system, problems encountered in treatment, and possible future developments are discussed in this article.

3D-navigation for interstitial stereotactic brachytherapy; 3D-Navigation in der interstitiellen stereotaktischen Brachytherapie

Energy Technology Data Exchange (ETDEWEB)

Auer, T.; Hensler, E.; Eichberger, P.; Bluhm, A.; Lukas, P. [Innsbruck Univ. (Austria). Klinik fuer Strahlentherapie und Radioonkologie; Gunkel, A.; Freysinger, W.; Bale, R.; Thumfart, W.F. [Innsbruck Univ. (Austria). Klinik fuer HNO-Krankheiten; Gaber, O. [Innsbruck Univ. (Austria). Inst. fuer Anatomie

1998-02-01

The aim of this paper is to describe the adaption of 3D-navigation for interstitial brachytherapy. The new method leads to prospective and therefore improved planning of the therapy (position of the needle and dose distribution) and to the possibility of a virtual simulation (control if vessels or nerves are on the pathway of the needle). The EasyGuide Neuro {sup trademark} navigation system (Philips) was adapted in the way, that needles for interstitial bracachytherapy were made connectable to the pointer and correctly displayed on the screen. To determine the positioning accuracy, several attempts were performed to hit defined targets on phantoms. Two methods were used: `Free navigation`, where the needle was under control of the navigation system, and the `guided navigation` where an aligned template was used additionally to lead the needle to the target. In addition a mask system was tested, whether it met the requirements of stable and reproducible positioning. The potential of applying this method is clinical practice was tested with an anatomical specimen. About 91% of all attempts lied within 5 mm. There were even better results on the more rigid table (94%<4 mm). No difference could be seen between both application methods (`free navigation` and `navigation with template`), they showed the same accuracy. (orig./MG) [Deutsch] Es war das Ziel dieser Arbeit, ein 3D-Infrarotnavigationssystem fuer die Anforderungen der interstitiellen stereotaktischen Brachytherapie zu adaptieren. Damit wird die Planung der Therapie verbessert (prospektive Planung der Nadelpositionen und der Dosisverteilung), und eine virtuelle Simulation wird realisierbar (Kontrolle des vorgeplanten Zugangs bezueglich Verletzungsmoeglichkeit von Gefaessen oder Nerven). Das EasyGuide-Neuro {sup trademark} -Navigagationssystem (Philips) wurde so veraendert, dass Nadeln, die in der Brachytherapie Verwendung finden, am Pointer befestigt werden konnten und am Bildschirm angezeigt wurden. Um die

Suspended 3D pyrolytic carbon microelectrodes for electrochemistry

DEFF Research Database (Denmark)

Hemanth, Suhith; Caviglia, Claudia; Keller, Stephan Sylvest

2017-01-01

with cyclic voltammetry (CV) and impedance spectroscopy (EIS) using potassium ferri-ferrocyanide redox probe in a custom made batch system with magnetic clamping. Different 3D pyrolytic carbon microelectrodes were compared and the optimal design displayed twice the peak current and half the charge transfer......Carbon microelectrodes have a wide range of applications because of their unique material properties and biocompatibility. This work presents the fabrication and characterization of suspended pyrolytic carbon microstructures serving as three-dimensional (3D) carbon microelectrodes...... for electrochemical applications. A 3D polymer template in epoxy based photoresist (SU-8) was fabricated with multiple steps of UV photolithography and pyrolysed at 900 °C to obtain 3D carbon microelectrodes. The pyrolytic carbon microstructures were characterized by SEM, Raman spectroscopy and XPS to determine...

Rapid Prototyping across the Spectrum: RF to Optical 3D Electromagnetic Structures

Science.gov (United States)

2015-11-17

fabricated using 3D printer . The fill factor decreases radially outwards and the voids are visible in the unit cells as you approach the periphery of the...fabricated in 3D PhC template. The height of letters is 0.7 mm as designed in the motion stage control program [110...with thin walls) [29]. Figure 6: Examples of lenses fabricated with AM (a) GRIN lens fabricated using 3D printer . The fill factor decreases

Template-mediated, Hierarchical Engineering of Ordered Mesoporous Films and Powders

Science.gov (United States)

Tian, Zheng

techniques to various substrates for low-cost counter-electrodes in dye-sensitized solar cells, as we demonstrate, or as potential high-flux membranes for molecular separations. Inspired by 'one-pot' 'soft'-templating approaches, wherein the pore forming agent and replica precursor are co-assembled, we establish how 'hard'-templating can be carried out in an analogous fashion. Namely, we show how pre-formed silica nanoparticles can be co-assembled from aqueous solutions with a carbon source (glucose), leading to elucidation of a pseudo-phase behavior in which we identify an operating window for synthesis of hierarchically bi-continuous carbon films. Systematic study of the association of carbon precursors with the silica particles in combination with transient coating experiments reveals mechanistic insight into how silica-adsorbed carbon precursor modulates particle assembly and ultimately controls template particle d-spacing. We uncover a critical d-spacing defining the boundary between ordered and disordered mesoporosity within the resulting films. We ultimately extend this thin-film mechanistic insight to realize 'one'-pot, bi-continuous 3DOm carbon powders. Through a combination of X-ray photoelectron spectroscopy (XPS), Raman spectroscopy, and high-resolution transmission electron microscopy (HR-TEM), we elucidate novel synthesis-structure relations for template-mediated microstructuring of the 3DOm replica carbons. Attractive properties of the resulting bi-continuous porous carbons for applications, for example, as novel electrodes, include high surface areas, large mesopore volumes, and tunable graphitic content (i.e. >50%) and character. We specifically demonstrate their performance, in thin film form, as counter-electrodes in dye-sensitized solar cells. We also demonstrate how they can be exploited in powder form as high-performance supercapacitor electrodes exhibiting attractive retention and absolute capacitance. We conclude the thesis by demonstrating the

Fatigue-resistant epitaxial Pb(Zr,Ti)O3 capacitors on Pt electrode with ultra-thin SrTiO3 template layers

International Nuclear Information System (INIS)

Takahara, Seiichi; Morimoto, Akiharu; Kawae, Takeshi; Kumeda, Minoru; Yamada, Satoru; Ohtsubo, Shigeru; Yonezawa, Yasuto

2008-01-01

Lead zirconate-titanate Pb(Zr,Ti)O 3 (PZT) capacitors with Pt bottom electrodes were prepared on MgO substrates by pulsed laser deposition (PLD) technique employing SrTiO 3 (STO) template layer. Perovskite PZT thin films are prepared via stoichiometric target using the ultra-thin STO template layers while it is quite difficult to obtain the perovskite PZT on Pt electrode via stoichiometric target in PLD process. The PZT capacitor prepared with the STO template layer showed good hysteresis and leakage current characteristics, and it showed an excellent fatigue resistance. The ultra-thin STO template layers were characterized by angle-resolved X-ray photoelectron spectroscopy measurement. The effect of the STO template layer is discussed based on the viewpoint of the perovskite nucleation and diffusion of Pb and O atoms

Modelling the transport of carbonic acid anions through anion-exchange membranes

International Nuclear Information System (INIS)

Nikonenko, V.; Lebedev, K.; Manzanares, J.A.; Pourcelly, G.

2003-01-01

Electrodiffusion of carbonate and bicarbonate anions through anion-exchange membranes (AEM) is described on the basis of the Nernst-Planck equations taking into account coupled hydrolysis reactions in the external diffusion boundary layers (DBLs) and internal pore solution. The model supposes local electroneutrality as well as chemical and thermodynamic equilibrium. The transport is considered in three layers being an anion exchange membrane and two adjoining diffusion layers. A mechanism of competitive transport of HCO 3 - and CO 3 2- anions through the membrane which takes into account Donnan exclusion of H + ions is proposed. It is predicted that the pH of the depleting solution decreases and that of the concentrating solution increases during electrodialysis (ED). Eventual deviations from local electroneutrality and local chemical equilibrium are discussed

Interaction of environmental contaminants with zebrafish organic anion transporting polypeptide, Oatp1d1 (Slco1d1)

Energy Technology Data Exchange (ETDEWEB)

Popovic, Marta; Zaja, Roko [Laboratory for Molecular Ecotoxicology, Division for Marine and Environmental Research, Rudjer Boskovic Institute, Bijenicka 54, 10 000 Zagreb (Croatia); Fent, Karl [University of Applied Sciences Northwestern Switzerland, School of Life Sciences, Gründenstrasse 40, CH-4132 Muttenz (Switzerland); Swiss Federal Institute of Technology (ETH Zürich), Department of Environmental System Sciences, Institute of Biogeochemistry and Pollution Dynamics, CH-8092 Zürich (Switzerland); Smital, Tvrtko, E-mail: smital@irb.hr [Laboratory for Molecular Ecotoxicology, Division for Marine and Environmental Research, Rudjer Boskovic Institute, Bijenicka 54, 10 000 Zagreb (Croatia)

2014-10-01

Polyspecific transporters from the organic anion transporting polypeptide (OATP/Oatp) superfamily mediate the uptake of a wide range of compounds. In zebrafish, Oatp1d1 transports conjugated steroid hormones and cortisol. It is predominantly expressed in the liver, brain and testes. In this study we have characterized the transport of xenobiotics by the zebrafish Oatp1d1 transporter. We developed a novel assay for assessing Oatp1d1 interactors using the fluorescent probe Lucifer yellow and transient transfection in HEK293 cells. Our data showed that numerous environmental contaminants interact with zebrafish Oatp1d1. Oatp1d1 mediated the transport of diclofenac with very high affinity, followed by high affinity towards perfluorooctanesulfonic acid (PFOS), nonylphenol, gemfibrozil and 17α-ethinylestradiol; moderate affinity towards carbaryl, diazinon and caffeine; and low affinity towards metolachlor. Importantly, many environmental chemicals acted as strong inhibitors of Oatp1d1. A strong inhibition of Oatp1d1 transport activity was found by perfluorooctanoic acid (PFOA), chlorpyrifos-methyl, estrone (E1) and 17β-estradiol (E2), followed by moderate to low inhibition by diethyl phthalate, bisphenol A, 7-acetyl-1,1,3,4,4,6-hexamethyl-1,2,3,4 tetrahydronapthalene and clofibrate. In this study we identified Oatp1d1 as a first Solute Carrier (SLC) transporter involved in the transport of a wide range of xenobiotics in fish. Considering that Oatps in zebrafish have not been characterized before, our work on zebrafish Oatp1d1 offers important new insights on the understanding of uptake processes of environmental contaminants, and contributes to the better characterization of zebrafish as a model species. - Highlights: • We optimized a novel assay for determination of Oatp1d1 interactors • Oatp1d1 is the first SLC characterized fish xenobiotic transporter • PFOS, nonylphenol, diclofenac, EE2, caffeine are high affinity Oatp1d1substrates • PFOA, chlorpyrifos

Interaction of environmental contaminants with zebrafish organic anion transporting polypeptide, Oatp1d1 (Slco1d1)

International Nuclear Information System (INIS)

Popovic, Marta; Zaja, Roko; Fent, Karl; Smital, Tvrtko

2014-01-01

Polyspecific transporters from the organic anion transporting polypeptide (OATP/Oatp) superfamily mediate the uptake of a wide range of compounds. In zebrafish, Oatp1d1 transports conjugated steroid hormones and cortisol. It is predominantly expressed in the liver, brain and testes. In this study we have characterized the transport of xenobiotics by the zebrafish Oatp1d1 transporter. We developed a novel assay for assessing Oatp1d1 interactors using the fluorescent probe Lucifer yellow and transient transfection in HEK293 cells. Our data showed that numerous environmental contaminants interact with zebrafish Oatp1d1. Oatp1d1 mediated the transport of diclofenac with very high affinity, followed by high affinity towards perfluorooctanesulfonic acid (PFOS), nonylphenol, gemfibrozil and 17α-ethinylestradiol; moderate affinity towards carbaryl, diazinon and caffeine; and low affinity towards metolachlor. Importantly, many environmental chemicals acted as strong inhibitors of Oatp1d1. A strong inhibition of Oatp1d1 transport activity was found by perfluorooctanoic acid (PFOA), chlorpyrifos-methyl, estrone (E1) and 17β-estradiol (E2), followed by moderate to low inhibition by diethyl phthalate, bisphenol A, 7-acetyl-1,1,3,4,4,6-hexamethyl-1,2,3,4 tetrahydronapthalene and clofibrate. In this study we identified Oatp1d1 as a first Solute Carrier (SLC) transporter involved in the transport of a wide range of xenobiotics in fish. Considering that Oatps in zebrafish have not been characterized before, our work on zebrafish Oatp1d1 offers important new insights on the understanding of uptake processes of environmental contaminants, and contributes to the better characterization of zebrafish as a model species. - Highlights: • We optimized a novel assay for determination of Oatp1d1 interactors • Oatp1d1 is the first SLC characterized fish xenobiotic transporter • PFOS, nonylphenol, diclofenac, EE2, caffeine are high affinity Oatp1d1substrates • PFOA, chlorpyrifos

Dynamic Frames Based Generation of 3D Scenes and Applications

Directory of Open Access Journals (Sweden)

Danijel Radošević

2015-05-01

Full Text Available Modern graphic/programming tools like Unity enables the possibility of creating 3D scenes as well as making 3D scene based program applications, including full physical model, motion, sounds, lightning effects etc. This paper deals with the usage of dynamic frames based generator in the automatic generation of 3D scene and related source code. The suggested model enables the possibility to specify features of the 3D scene in a form of textual specification, as well as exporting such features from a 3D tool. This approach enables higher level of code generation flexibility and the reusability of the main code and scene artifacts in a form of textual templates. An example of the generated application is presented and discussed.

A simple and low-cost fully 3D-printed non-planar emulsion generator

KAUST Repository

Zhang, Jiaming

2015-12-23

Droplet-based microfluidic devices provide a powerful platform for material, chemical and biological applications based on droplet templates. The technique traditionally utilized to fabricate microfluidic emulsion generators, i.e. soft-lithography, is complex and expensive for producing three-dimensional (3D) structures. The emergent 3D printing technology provides an attractive alternative due to its simplicity and low-cost. Recently a handful of studies have already demonstrated droplet production through 3D-printed microfluidic devices. However, these devices invariably use purely two-dimensional (2D) flow structures. Herein we apply 3D printing technology to fabricate simple and low-cost 3D miniaturized fluidic devices for droplet generation (single emulsion) and droplet-in-droplet (double emulsion) without need for surface treatment of the channel walls. This is accomplished by varying the channel diameters at the junction, so the inner liquid does not touch the outer walls. This 3D-printed emulsion generator has been successfully tested over a range of conditions. We also formulate and demonstrate, for the first time, uniform scaling laws for the emulsion drop sizes generated in different regimes, by incorporating the dynamic contact angle effects during the drop formation. Magnetically responsive microspheres are also produced with our emulsion templates, demonstrating the potential applications of this 3D emulsion generator in chemical and material engineering.

The non-coordinating anion 1,1,3,3-tetracyano-2-propoxy-propenide as an anion-pi donor in cis-diaquabis(2,2 '-dipyridylamine)zinc and its cadmium analog: luminescence properties, Hirshfeld analysis and central-atom induced polymorphism

Czech Academy of Sciences Publication Activity Database

Lehchili, F.; Setifi, F.; Liu, X.; Saneei, A.; Kučeráková, Monika; Setifi, Z.; Dušek, Michal; Poupon, Morgane; Pourayoubi, M.; Reedijk, J.

2017-01-01

Roč. 131, Jul (2017), s. 27-33 ISSN 0277-5387 R&D Projects: GA MŠk LO1603; GA ČR GA15-12719S EU Projects: European Commission(XE) CZ.2.16/3.1.00/24510 Institutional support: RVO:68378271 Keywords : polynitrile * crystal structure * anion-pi interaction * luminescence * Hirshfeld surface Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 1.926, year: 2016

Formation of interstellar anions

Science.gov (United States)

Senent, Maria Luisa

2012-05-01

Formation of interstellar anions: M.L. Senent. The recent detection of negative charged species in the ISM1 has instigated enthusiasm for anions in the astrophysical community2. Many of these species are new and entail characterization. How they are formed in astrophysical sources is a question of major relevance. The anion presence in ISM was first predicted theoretically on the basis of electron affinities and on the negative linear chain molecular stabilities. Although very early, they were considered in astrochemical models3-4, their discovery is so recent because their abundances seem to be relatively low. These have to be understood in terms of molecular stabilities, reaction probabilities and radiative and collisional excitations. Then, we present our theoretical work on even carbon chains type Cn and CnH (n=2,4,6) focused to the understanding of anion abundances. We use highly correlated ab initio methods. We performed spectroscopic studies of various isomers that can play important roles as intermediates5-8. In previous papers9-10, we compared C2H and C2H- collisional rates responsible for observed line intensities. Actually, we study hydrogen attachment (Cn +H → CnH and Cn- +H → CnH-) and associative detachment processes (Cn- +H → CnH +e-) for 2, 4 and 6 carbon atom chains11. [1] M.C.McCarthy, C.A.Gottlieb, H.Gupta, P.Thaddeus, Astrophys.J, 652, L141 (2006) [2] V.M.Bierbaum, J.Cernicharo, R.Bachiller, eds., 2011, pp 383-389. [3] A. Dalgarno, R.A. Mc Cray, Astrophys.J,, 181, 95 (1973) [4] E. Herbst E., Nature, 289, 656 (1981); [5] H.Massó, M.L.Senent, P.Rosmus, M.Hochlaf, J.Chem.Phys., 124, 234304 (2006) [6] M.L.Senent, M.Hochlaf, Astrophys. J. , 708, 1452(2010) [7] H.Massó, M.L.Senent, J.Phys.Chem.A, 113, 12404 (2009) [8] D. Hammoutene, M.Hochlaf, M.L.Senent, submitted. [9] A. Spielfiedel, N. Feautrier, F. Najar, D. ben Abdallah, F. Dayou, M.L. Senent, F. Lique, Mon.Not.R.Astron.Soc., 421, 1891 (2012) [10] F.Dumouchel, A, Spielfieldel , M

New template for metal decoration and hydrogen adsorption on graphene-like C3N4

International Nuclear Information System (INIS)

Zhang Yi; Sun Hong; Chen Changfeng

2009-01-01

From density functional theory calculations we identify a graphene-like C 3 N 4 (g-C 3 N 4 ) as an excellent template for stable and well dispersed decoration of alkali (Li) and 3d transition metal (TM) atoms. The porous sites of g-C 3 N 4 accommodate excessive N lone-pair electrons and promote hybridization between the orbitals of N and the metal atoms. The most stable TM decorations (Ti and Sc) on g-C 3 N 4 exhibit high capacities of hydrogen adsorption with binding energies suitable for mobile applications. These metal decorated g-C 3 N 4 may also prove useful in catalytic and sensing applications for their unique nanoscale structural features unavailable in conventional nano-clusters.

Copper Selenidophosphates Cu4P2Se6, Cu4P3Se4, Cu4P4Se3, and CuP2Se, Featuring Zero-, One-, and Two-Dimensional Anions.

Science.gov (United States)

Kuhn, Alexander; Schoop, Leslie M; Eger, Roland; Moudrakovski, Igor; Schwarzmüller, Stefan; Duppel, Viola; Kremer, Reinhard K; Oeckler, Oliver; Lotsch, Bettina V

2016-08-15

Five new compounds in the Cu/P/Se phase diagram have been synthesized, and their crystal structures have been determined. The crystal structures of these compounds comprise four previously unreported zero-, one-, and two-dimensional selenidophosphate anions containing low-valent phosphorus. In addition to two new modifications of Cu4P2Se6 featuring the well-known hexaselenidohypodiphosphate(IV) ion, there are three copper selenidophosphates with low-valent P: Cu4P3Se4 contains two different new anions, (i) a monomeric (zero-dimensional) selenidophosphate anion [P2Se4](4-) and (ii) a one-dimensional selenidophosphate anion [Formula: see text], which is related to the well-known gray-Se-like [Formula: see text] Zintl anion. Cu4P4Se3 contains one-dimensional [Formula: see text] polyanions, whereas CuP2Se contains the 2D selenidophosphate [Formula: see text] polyanion. It consists of charge-neutral CuP2Se layers separated by a van der Waals gap which is very rare for a Zintl-type phase. Hence, besides black P, CuP2Se constitutes a new possible source of 2D oxidized phosphorus containing layers for intercalation or exfoliation experiments. Additionally, the electronic structures and some fundamental physical properties of the new compounds are reported. All compounds are semiconducting with indirect band gaps of the orders of around 1 eV. The phases reported here add to the structural diversity of chalcogenido phosphates. The structural variety of this family of compounds may translate into a variety of tunable physical properties.

Architecturing hierarchical function layers on self-assembled viral templates as 3D nano-array electrodes for integrated Li-ion microbatteries.

Science.gov (United States)

Liu, Yihang; Zhang, Wei; Zhu, Yujie; Luo, Yanting; Xu, Yunhua; Brown, Adam; Culver, James N; Lundgren, Cynthia A; Xu, Kang; Wang, Yuan; Wang, Chunsheng

2013-01-09

This work enables an elegant bottom-up solution to engineer 3D microbattery arrays as integral power sources for microelectronics. Thus, multilayers of functional materials were hierarchically architectured over tobacco mosaic virus (TMV) templates that were genetically modified to self-assemble in a vertical manner on current-collectors, so that optimum power and energy densities accompanied with excellent cycle-life could be achieved on a minimum footprint. The resultant microbattery based on self-aligned LiFePO(4) nanoforests of shell-core-shell structure, with precise arrangement of various auxiliary material layers including a central nanometric metal core as direct electronic pathway to current collector, delivers excellent energy density and stable cycling stability only rivaled by the best Li-ion batteries of conventional configurations, while providing rate performance per foot-print and on-site manufacturability unavailable from the latter. This approach could open a new avenue for microelectromechanical systems (MEMS) applications, which would significantly benefit from the concept that electrochemically active components be directly engineered and fabricated as an integral part of the integrated circuit (IC).

Sc2[Se2O5]3: The First Rare-Earth Metal Oxoselenate(IV with Exclusively [Se2O5]2− Anions

Directory of Open Access Journals (Sweden)

Stefan Greiner

2018-04-01

Full Text Available The scandium oxodiselenate(IV Sc2[Se2O5]3 was synthesized via solid-state reactions between scandium sesquioxide (Sc2O3 and selenium dioxide (SeO2 with thallium(I chloride (TlCl as fluxing agent in molar ratios of 1:4:2. Evacuated fused silica ampoules were used as reactions vessels for annealing the mixtures for five days at 800 °C. The new scandium compound crystallizes in the triclinic space group P 1 ¯ with the lattice parameters a = 663.71(5 pm, b = 1024.32(7 pm, c = 1057.49(8 pm, α = 81.034(2°, β = 87.468(2°, γ = 89.237(2° and Z = 2. There are two distinct Sc3+ positions, which show six-fold coordination by oxygen atoms as [ScO6]9− octahedra (d(Sc–O = 205–212 pm. Three different [Se2O5]2− anions provide these oxygen atoms with their terminal ligands (Ot. Each of the six selenium(IV central atoms exhibit a stereochemically active lone pair of electrons, so that all [Se2O5]2− anions consist of two ψ1-tetrahedral [SeO3]2− subunits (d(Se–Ot = 164–167 pm, d(Se–Ob = 176–185 pm, ∢(O–Se–O = 93–104° sharing one bridging oxygen atom (Ob with ∢(Se–Ob–Se = 121–128°. The vibrational modes of the complex anionic [Se2O5]2− entities were characterized via single-crystal Raman spectroscopy.

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

Science.gov (United States)

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

2017-01-01

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

Ultrathin self-assembled anionic polymer membranes for superfast size-selective separation

Science.gov (United States)

Deng, Chao; Zhang, Qiu Gen; Han, Guang Lu; Gong, Yi; Zhu, Ai Mei; Liu, Qing Lin

2013-10-01

Nanoporous membranes with superior separation performance have become more crucial with increasing concerns in functional nanomaterials. Here novel ultrahigh permeable nanoporous membranes have been fabricated on macroporous supports by self-assembly of anionic polymer on copper hydroxide nanostrand templates in organic solution. This facile approach has a great potential for the fabrication of ultrathin anionic polymer membranes as a general method. The as-fabricated self-assembled membranes have a mean pore size of 5-12 nm and an adjustable thickness as low as 85 nm. They allow superfast permeation of water, and exhibit excellent size-selective separation properties and good fouling resistance for negatively-charged solutes during filtration. The 85 nm thick membrane has an ultrahigh water flux (3306 l m-2 h-1 bar-1) that is an order of magnitude larger than commercial membranes, and can highly efficiently separate 5 and 15 nm gold nanoparticles from their mixtures. The newly developed nanoporous membranes have a wide application in separation and purification of biomacromolecules and nanoparticles.Nanoporous membranes with superior separation performance have become more crucial with increasing concerns in functional nanomaterials. Here novel ultrahigh permeable nanoporous membranes have been fabricated on macroporous supports by self-assembly of anionic polymer on copper hydroxide nanostrand templates in organic solution. This facile approach has a great potential for the fabrication of ultrathin anionic polymer membranes as a general method. The as-fabricated self-assembled membranes have a mean pore size of 5-12 nm and an adjustable thickness as low as 85 nm. They allow superfast permeation of water, and exhibit excellent size-selective separation properties and good fouling resistance for negatively-charged solutes during filtration. The 85 nm thick membrane has an ultrahigh water flux (3306 l m-2 h-1 bar-1) that is an order of magnitude larger than

Organic or organometallic template mediated clay synthesis

Science.gov (United States)

Gregar, Kathleen C.; Winans, Randall E.; Botto, Robert E.

1994-01-01

A method for incorporating diverse Varieties of intercalants or templates directly during hydrothermal synthesis of clays such as hectorite or montmorillonite-type layer-silicate clays. For a hectorite layer-silicate clay, refluxing a gel of silica sol, magnesium hydroxide sol and lithium fluoride for two days in the presence of an organic or organometallic intercalant or template results in crystalline products containing either (a) organic dye molecules such as ethyl violet and methyl green, (b) dye molecules such as alcian blue that are based on a Cu(II)-phthalocyannine complex, or (c) transition metal complexes such as Ru(II)phenanthroline and Co(III)sepulchrate or (d) water-soluble porphyrins and metalloporphyrins. Montmorillonite-type clays are made by the method taught by U.S. Pat. No. 3,887,454 issued to Hickson, Jun. 13, 1975; however, a variety of intercalants or templates may be introduced. The intercalants or templates should have (i) water-solubility, (ii) positive charge, and (iii) thermal stability under moderately basic (pH 9-10) aqueous reflux conditions or hydrothermal pressurized conditions for the montmorillonite-type clays.

3D printed microchannel networks to direct vascularisation during endochondral bone repair.

Science.gov (United States)

Daly, Andrew C; Pitacco, Pierluca; Nulty, Jessica; Cunniffe, Gráinne M; Kelly, Daniel J

2018-04-01

Bone tissue engineering strategies that recapitulate the developmental process of endochondral ossification offer a promising route to bone repair. Clinical translation of such endochondral tissue engineering strategies will require overcoming a number of challenges, including the engineering of large and often anatomically complex cartilage grafts, as well as the persistence of core regions of avascular cartilage following their implantation into large bone defects. Here 3D printing technology is utilized to develop a versatile and scalable approach to guide vascularisation during endochondral bone repair. First, a sacrificial pluronic ink was used to 3D print interconnected microchannel networks in a mesenchymal stem cell (MSC) laden gelatin-methacryloyl (GelMA) hydrogel. These constructs (with and without microchannels) were next chondrogenically primed in vitro and then implanted into critically sized femoral bone defects in rats. The solid and microchanneled cartilage templates enhanced bone repair compared to untreated controls, with the solid cartilage templates (without microchannels) supporting the highest levels of total bone formation. However, the inclusion of 3D printed microchannels was found to promote osteoclast/immune cell invasion, hydrogel degradation, and vascularisation following implantation. In addition, the endochondral bone tissue engineering strategy was found to support comparable levels of bone healing to BMP-2 delivery, whilst promoting lower levels of heterotopic bone formation, with the microchanneled templates supporting the lowest levels of heterotopic bone formation. Taken together, these results demonstrate that 3D printed hypertrophic cartilage grafts represent a promising approach for the repair of complex bone fractures, particularly for larger defects where vascularisation will be a key challenge. Copyright © 2018 Elsevier Ltd. All rights reserved.

Structure of NaH/sub 2/As/sub 3/O/sub 9/: A new condensed arseniate anion

Energy Technology Data Exchange (ETDEWEB)

Driss, A.; Jouini, T.; Durif, A.; Averbuch-Pouchot, M.T.

1988-09-15

(NaH/sub 2/As/sub 3/O/sub 9/)/sub n/, M/sub r/=393.77, triclinic, Panti 1, a=7.167(1), b=7.575(1), c=7.850(1) A, ..cap alpha..=109.89(1), ..beta..=107.27(1), ..gamma..=106.15(1)/sup 0/, V=346.9 A/sup 3/, Z=2, D/sub m/=3.58, D/sub x/=3.77 g cm/sup -3/, F(000)=368, lambda(Mo K anti ..cap alpha..)=0.7107 A, ..mu..=142 cm/sup -1/, final R=0.034 and wR=0.039 for 1485 reflections with F > sigma(F). A new condensed arseniate anion is found. It consists of infinite (H/sub 2/As/sub 3/O/sub 9/)/sub n//sup n-/ chains built from As/sub 4/O/sub 14/ rings linked by bidentate bridging AsO/sub 4/ tetrahedra.

Identification of individual features in areal surface topography data by means of template matching and the ring projection transform

International Nuclear Information System (INIS)

Senin, Nicola; Moretti, Michele; Blunt, Liam A

2014-01-01

Starting from areal surface topography data as provided by current commercial three-dimensional (3D) profilometers and 3D digital microscopes, this work investigates the problem of automatically identifying and extracting functionally relevant, individual features within the acquisition area. Feature identification is achieved by adopting an original template-matching algorithmic procedure, based on applying the ring projection transform in combination with a parametric template. The proposed algorithmic procedure addresses in particular template-matching scenarios where significant variability may be associated with the features to be compared to the reference template. The algorithm is applied to a test case involving the characterization of the surface texture of a superabrasive polishing tool used in hard-disk manufacturing. (paper)

Quantitative Three-Dimensional Characterization of Block Copolymer Directed Self-Assembly on Combined Chemical and Topographical Prepatterned Templates.

Science.gov (United States)

Segal-Peretz, Tamar; Ren, Jiaxing; Xiong, Shisheng; Khaira, Gurdaman; Bowen, Alec; Ocola, Leonidas E; Divan, Ralu; Doxastakis, Manolis; Ferrier, Nicola J; de Pablo, Juan; Nealey, Paul F

2017-02-28

Characterization of the three-dimensional (3D) structure in directed self-assembly (DSA) of block copolymers is crucial for understanding the complex relationships between the guiding template and the resulting polymer structure so DSA could be successfully implemented for advanced lithography applications. Here, we combined scanning transmission electron microscopy (STEM) tomography and coarse-grain simulations to probe the 3D structure of P2VP-b-PS-b-P2VP assembled on prepatterned templates using solvent vapor annealing. The templates consisted of nonpreferential background and raised guiding stripes that had PS-preferential top surfaces and P2VP-preferential sidewalls. The full 3D characterization allowed us to quantify the shape of the polymer domains and the interface between domains as a function of depth in the film and template geometry and offered important insights that were not accessible with 2D metrology. Sidewall guiding was advantageous in promoting the alignment and lowering the roughness of the P2VP domains over the sidewalls, but incommensurate confinement from the increased topography could cause roughness and intermittent dislocations in domains over the background region at the bottom of the film. The 3D characterization of bridge structures between domains over the background and breaks within domains on guiding lines sheds light on possible origins of common DSA defects. The positional fluctuations of the PS/P2VP interface between domains showed a depth-dependent behavior, with high levels of fluctuations near both the free surface of the film and the substrate and lower fluctuation levels in the middle of the film. This research demonstrates how 3D characterization offers a better understanding of DSA processes, leading to better design and fabrication of directing templates.

Anion Redox Chemistry in the Cobalt Free 3d Transition Metal Oxide Intercalation Electrode Li[Li0.2Ni0.2Mn0.6]O2.

Science.gov (United States)

Luo, Kun; Roberts, Matthew R; Guerrini, Niccoló; Tapia-Ruiz, Nuria; Hao, Rong; Massel, Felix; Pickup, David M; Ramos, Silvia; Liu, Yi-Sheng; Guo, Jinghua; Chadwick, Alan V; Duda, Laurent C; Bruce, Peter G

2016-09-07

Conventional intercalation cathodes for lithium batteries store charge in redox reactions associated with the transition metal cations, e.g., Mn(3+/4+) in LiMn2O4, and this limits the energy storage of Li-ion batteries. Compounds such as Li[Li0.2Ni0.2Mn0.6]O2 exhibit a capacity to store charge in excess of the transition metal redox reactions. The additional capacity occurs at and above 4.5 V versus Li(+)/Li. The capacity at 4.5 V is dominated by oxidation of the O(2-) anions accounting for ∼0.43 e(-)/formula unit, with an additional 0.06 e(-)/formula unit being associated with O loss from the lattice. In contrast, the capacity above 4.5 V is mainly O loss, ∼0.08 e(-)/formula. The O redox reaction involves the formation of localized hole states on O during charge, which are located on O coordinated by (Mn(4+)/Li(+)). The results have been obtained by combining operando electrochemical mass spec on (18)O labeled Li[Li0.2Ni0.2Mn0.6]O2 with XANES, soft X-ray spectroscopy, resonant inelastic X-ray spectroscopy, and Raman spectroscopy. Finally the general features of O redox are described with discussion about the role of comparatively ionic (less covalent) 3d metal-oxygen interaction on anion redox in lithium rich cathode materials.

Emulsion Inks for 3D Printing of High Porosity Materials.

Science.gov (United States)

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.

Hole localization, migration, and the formation of peroxide anion in perovskite SrTiO3

Science.gov (United States)

Chen, Hungru; Umezawa, Naoto

2014-07-01

Hybrid density functional calculations are carried out to investigate the behavior of holes in SrTiO3. As in many other oxides, it is shown that a hole tend to localize on one oxygen forming an O- anion with a concomitant lattice distortion; therefore a hole polaron. The calculated emission energy from the recombination of the localized hole and a conduction-band electron is about 2.5 eV, in good agreement with experiments. Therefore the localization of the hole or self-trapping is likely to be responsible for the green photoluminescence at low temperature, which was previously attributed to an unknown defect state. Compared to an electron, the calculated hole polaron mobility is three orders of magnitude lower at room temperature. In addition, two O- anions can bind strongly to form an O22- peroxide anion. No electronic states associated with the O22- peroxide anion are located inside the band gap or close to the band edges, indicating that it is electronically inactive. We suggest that in addition to the oxygen vacancy, the formation of the O22- peroxide anion can be an alternative to compensate acceptor doping in SrTiO3.

Effect of template-induced surface species on electronic structure and photocatalytic activity of g-C{sub 3}N{sub 4}

Energy Technology Data Exchange (ETDEWEB)

Shen, Yu; Guo, Xiaojuan; Bo, Xiangkun; Wang, Yongzheng [Key Lab of Mesoscopic Chemistry MOE, School of Chemistry & Chemical Engineering, Nanjing University, Nanjing 210023 (China); Guo, Xiangke [Key Lab of Mesoscopic Chemistry MOE, School of Chemistry & Chemical Engineering, Nanjing University, Nanjing 210023 (China); Hubei Key Laboratory for Processing and Application of Catalytic Materials, Huanggang Normal University, Huanggang 438000 (China); Xie, Mingjiang, E-mail: xiemingjiang@hotmail.com [Key Lab of Mesoscopic Chemistry MOE, School of Chemistry & Chemical Engineering, Nanjing University, Nanjing 210023 (China); Guo, Xuefeng, E-mail: guoxf@nju.edu.cn [Key Lab of Mesoscopic Chemistry MOE, School of Chemistry & Chemical Engineering, Nanjing University, Nanjing 210023 (China); Hubei Key Laboratory for Processing and Application of Catalytic Materials, Huanggang Normal University, Huanggang 438000 (China)

2017-02-28

Highlights: • The effect of template on the surface chemistry of g-C{sub 3}N{sub 4} were investigated. • Template induces more non-graphitic species (sp{sup 3}−C−C− and −NH{sub x}) on g-C{sub 3}N{sub 4}. • Non-graphitic species influence electronic structure and performance of g-C{sub 3}N{sub 4}. - Abstract: In view of the fact that the photocatalytic activity of graphitic carbon nitride (g-C{sub 3}N{sub 4}) is greatly influenced by its electronic structure, herein, effect of templates induced surface species variation on the electronic structure and photocatalytic activity of the templated g-C{sub 3}N{sub 4} was investigated. By mixing the precursor of cyanamide with different templates (SiO{sub 2}, Al{sub 2}O{sub 3} and template-free) in the preparation of graphitic carbon nitride (g-C{sub 3}N{sub 4}), carbon nitrides with different surface species were obtained. The obtained carbon nitride (g-C{sub 3}N{sub 4}-Si) templated by SiO{sub 2} nanoparticles exhibits enlarged band gap (3.26 eV) and enhanced photo-degradation ability towards Methyl Orange (MO) compared to that of bulk g-C{sub 3}N{sub 4} (2.67 eV) synthesized from direct condensation/carbonization of melamine and Al{sub 2}O{sub 3}-templated g-C{sub 3}N{sub 4}-Al (2.76 eV). Detailed characterizations confirm that the introduction of templates in the synthesis process resulted in more non-graphitic species (sp{sup 3}−C−C− and −NH{sub x}) on the surface of the derived carbon nitrides, exerting remarkable effect on the electronic structure and photocatalytic performance.

Elucidating the 3D structures of Al(iii)-Aβ complexes: a template free strategy based on the pre-organization hypothesis.

Science.gov (United States)

Mujika, Jon I; Rodríguez-Guerra Pedregal, Jaime; Lopez, Xabier; Ugalde, Jesus M; Rodríguez-Santiago, Luis; Sodupe, Mariona; Maréchal, Jean-Didier

2017-07-01

Senile plaques are extracellular deposits found in patients with Alzheimer's Disease (AD) and are mainly formed by insoluble fibrils of β-amyloid (Aβ) peptides. The mechanistic details about how AD develops are not fully understood yet, but metals such as Cu, Zn, or Fe are proposed to have a non-innocent role. Many studies have also linked the non biological metal aluminum with AD, a species whose concentration in the environment and food has been constantly increasing since the industrial revolution. Gaining a molecular picture of how Al(iii) interacts with an Aβ peptide is of fundamental interest to improve understanding of the many variables in the evolution of AD. So far, no consensus has been reached on how this metal interacts with Aβ, partially due to the experimental complexity of detecting and quantifying the resulting Al(iii)-Aβ complexes. Computational chemistry arises as a powerful alternative to investigate how Al(iii) can interact with Aβ peptides, as suitable strategies could shed light on the metal-peptide description at the molecular level. However, the absence of any reliable template that could be used for the modeling of the metallopeptide structure makes computational insight extremely difficult. Here, we present a novel strategy to generate accurate 3D models of the Al(iii)-Aβ complexes, which still circumvents first principles simulations of metal binding to peptides of Aβ. The key to this approach lies in the identification of experimental structures of the isolated peptide that are favourably pre-organized for the binding of a given metal in configurations of the first coordination sphere that were previously identified as the most stable with amino acid models. This approach solves the problem of the absence of clear structural templates for novel metallopeptide constructs. The posterior refinement of the structures via QM/MM and MD calculations allows us to provide, for the first time, physically sound models for Al

Generation of 3D templates of active sites of proteins with rigid prosthetic groups

OpenAIRE

Nebel, Jean-Christophe

2006-01-01

MOTIVATION: With the increasing availability of protein structures, the generation of biologically meaningful 3D patterns from the simultaneous alignment of several protein structures is an exciting prospect: active sites could be better understood, protein functions and protein 3D structures could be predicted more accurately. Although patterns can already be generated at the fold and topological levels, no system produces high-resolution 3D patterns including atom and cavity positions. To a...

The retained templates as "helpers" for the spherical meso-silica in adsorption of heavy metals and impacts of solution chemistry.

Science.gov (United States)

Liang, Zhijie; Shi, Wenxin; Zhao, Zhiwei; Sun, Tianyi; Cui, Fuyi

2017-06-15

The spherical mesoporous silica (meso-silica) MCM-41 and those with different dosage of the retained templates were prepared and characterized. Particularly, effects of the retained template and its dosage on the adsorption of typical heavy metals (Cu 2+ and Cd 2+ ) in the synthesized materials were investigated. The results indicated that the retained templates acted as "helpers" for the adsorption of Cu 2+ and Cd 2+ in the spherical meso-silica MCM-41, and the maximum adsorption capacities (Q max ) increased with the increase of the retained template dosage. The interaction between the metal ions and the cationic heads of the templates contributed to the enhancement effect due to the anions (Cl - and OH - ) electronically adsorbed on the interface of the template micelles. Additionally, the presented results indicated that the adsorption of Cu 2+ and Cd 2+ depended on pH and high ion strength of the solution but not on the coexisted humic acid. Copyright © 2017 Elsevier Inc. All rights reserved.

Formation of zeolite-like zinc 1,3,5-benzenetriphosphonate open-frameworks by topotactic pillaring of anionic layers.

Science.gov (United States)

Maeda, Kazuyuki; Takamatsu, Ryohei; Mochizuki, Miki; Kawawa, Kanako; Kondo, Atsushi

2013-08-07

An ab initio powder X-ray crystal structure analysis revealed that layered zinc 1,3,5-benzenetriphosphonates containing interlayer tetramethylammonium (ZBP-TMA) or 4,4'-bipyridinium cations (ZBP-bpy) are transformed to novel isomorphous 3D open-framework compounds ZBP-M (M: K, Rb, and Cs) by treatment in aqueous alkali metal chloride solutions. ZBP-Ms have a pillared layer-type of anionic framework containing 2D zigzag channels connected with cage-like spaces. The potassium atoms in ZBP-K are located near 8MR windows in the 2D zigzag channels, and the potassium cations are successfully exchanged with ammonium cations retaining the open-framework structure. The ammonium form (ZBP-NH4) showed remarkable cation exchange selectivity for Rb(+) and Cs(+) in a mixture of alkali metal cations. It is assumed that zinc ions partially dissolved from the starting layered ZBP precursors are intercalated in ZBP layers to form pillared layered 3D open-frameworks. These results clearly show that topotactic pillared layer approaches are applicable not only to zeolite-related materials but also to novel open-framework metal organophosphonates.

Barrier-free proton transfer in the valence anion of 2'-deoxyadenosine-5'-monophosphate. II. A computational study

Science.gov (United States)

Kobyłecka, Monika; Gu, Jiande; Rak, Janusz; Leszczynski, Jerzy

2008-01-01

The propensity of four representative conformations of 2'-deoxyadenosine-5'-monophosphate (5'-dAMPH) to bind an excess electron has been studied at the B3LYP /6-31++G(d,p) level. While isolated canonical adenine does not support stable valence anions in the gas phase, all considered neutral conformations of 5'-dAMPH form adiabatically stable anions. The type of an anionic 5'-dAMPH state, i.e., the valence, dipole bound, or mixed (valence/dipole bound), depends on the internal hydrogen bond(s) pattern exhibited by a particular tautomer. The most stable anion results from an electron attachment to the neutral syn-south conformer. The formation of this anion is associated with a barrier-free proton transfer triggered by electron attachment and the internal rotation around the C4'-C5' bond. The adiabatic electron affinity of the a&barbelow;south-syn anion is 1.19eV, while its vertical detachment energy is 1.89eV. Our results are compared with the photoelectron spectrum (PES) of 5'-dAMPH- measured recently by Stokes et al., [J. Chem. Phys. 128, 044314 (2008)]. The computational VDE obtained for the most stable anionic structure matches well with the experimental electron binding energy region of maximum intensity. A further understanding of DNA damage might require experimental and computational studies on the systems in which purine nucleotides are engaged in hydrogen bonding.

Assessing the reactivation efficacy of hydroxylamine anion towards VX-inhibited AChE: a computational study.

Science.gov (United States)

Khan, Md Abdul Shafeeuulla; Ganguly, Bishwajit

2012-05-01

Oximate anions are used as potential reactivating agents for OP-inhibited AChE because of they possess enhanced nucleophilic reactivity due to the α-effect. We have demonstrated the process of reactivating the VX-AChE adduct with formoximate and hydroxylamine anions by applying the DFT approach at the B3LYP/6-311 G(d,p) level of theory. The calculated results suggest that the hydroxylamine anion is more efficient than the formoximate anion at reactivating VX-inhibited AChE. The reaction of formoximate anion and the VX-AChE adduct is a three-step process, while the reaction of hydroxylamine anion with the VX-AChE adduct seems to be a two-step process. The rate-determining step in the process is the initial attack on the VX of the VX-AChE adduct by the nucleophile. The subsequent steps are exergonic in nature. The potential energy surface (PES) for the reaction of the VX-AChE adduct with hydroxylamine anion reveals that the reactivation process is facilitated by the lower free energy of activation (by a factor of 1.7 kcal mol(-1)) than that of the formoximate anion at the B3LYP/6-311 G(d,p) level of theory. The higher free energy of activation for the reverse reactivation reaction between hydroxylamine anion and the VX-serine adduct further suggests that the hydroxylamine anion is a very good antidote agent for the reactivation process. The activation barriers calculated in solvent using the polarizable continuum model (PCM) for the reactivation of the VX-AChE adduct with hydroxylamine anion were also found to be low. The calculated results suggest that V-series compounds can be more toxic than G-series compounds, which is in accord with earlier experimental observations.

Sequence-Controlled Polymerization on Facially Amphiphilic Templates at Interfaces

Science.gov (United States)

2016-06-14

We selected Stille coupling due to the excellent functional group tolerance, which enables complex multistep synthesis. Following the iterative...available cyclooctadiene (COD) was brominated and purified by distillation, followed by nucleophilic substitution with cyanide anion, and finally...chemical design principles. While it can be difficult to view the complexity of the proposed structures as 2D drawings: the 3D energy minimized

Effects of prepartum dietary cation-anion difference and source of vitamin D in dairy cows: Vitamin D, mineral, and bone metabolism.

Science.gov (United States)

Rodney, R M; Martinez, N; Block, E; Hernandez, L L; Celi, P; Nelson, C D; Santos, J E P; Lean, I J

2018-03-01

Pregnant Holstein cows, 28 nulliparous and 51 parous, were blocked by parity and milk yield and randomly allocated to receive diets that differed in dietary cation-anion difference (DCAD), +130 or -130 mEq/kg, and supplemented with either calcidiol or cholecalciferol at 3 mg/11 kg of dry matter from 255 d of gestation until parturition. Blood was sampled thrice weekly prepartum, and on d 0, 1, 2, 3, 6, 9, 12, 15, 18, 21, 24, 27, and 30 postpartum to evaluate effects of the diets on vitamin D, mineral and bone metabolism, and acid-base status. Blood pH and concentrations of minerals, vitamin D metabolites, and bone-related hormones were determined, as were mineral concentrations and losses in urine and colostrum. Supplementing with calcidiol increased plasma concentrations of 25-hydroxyvitamin D 3 , 3-epi 25-hydroxyvitamin D 3 , 25-hydroxyvitamin D 2 , 1,25-dihydroxyvitamin D 3 , and 24,25-dihydroxyvitamin D 3 compared with supplementing with cholecalciferol. Cows fed the diet with negative DCAD had lesser concentrations of vitamin D metabolites before and after calving than cows fed the diet with positive DCAD, except for 25-hydroxyvitamin D 2 . Feeding the diet with negative DCAD induced a compensated metabolic acidosis that attenuated the decline in blood ionized Ca (iCa) and serum total Ca (tCa) around calving, particularly in parous cows, whereas cows fed the diet with positive DCAD and supplemented with calcidiol had the greatest 1,25-dihydroxyvitamin D 3 concentrations and the lowest iCa and tCa concentrations on d 1 and 2 postpartum. The acidogenic diet or calcidiol markedly increased urinary losses of tCa and tMg, and feeding calcidiol tended to increase colostrum yield and increased losses of tCa and tMg in colostrum. Cows fed the diet with negative DCAD had increased concentrations of serotonin and C-terminal telopeptide of type 1 collagen prepartum compared with cows fed the diet with positive DCAD. Concentrations of undercarboxylated and carboxylated

Ketone deprotonation mediated by mono- and heterobimetallic alkali and alkaline earth metal amide bases: structural characterization of potassium, calcium, and mixed potassium-calcium enolates.

Science.gov (United States)

He, Xuyang; Noll, Bruce C; Beatty, Alicia; Mulvey, Robert E; Henderson, Kenneth W

2004-06-23

Potassium, calcium, and mixed potassium-calcium amide combinations have been shown to be efficient reagents in enolization reactions, and a set of representative intermediate mono- and heterobimetallic enolates have been successfully isolated and crystallographically characterized.

Solid-Phase Synthesis of Molecularly Imprinted Polymer Nanoparticles with a Reusable Template – “Plastic Antibodies”

Science.gov (United States)

Poma, Alessandro; Guerreiro, Antonio; Whitcombe, Michael J.; Piletska, Elena V.; Turner, Anthony P.F.; Piletsky, Sergey A.

2016-01-01

Molecularly Imprinted Polymers (MIPs) are generic alternatives to antibodies in sensors, diagnostics and separations. To displace biomolecules without radical changes in infrastructure in device manufacture, MIPs should share their characteristics (solubility, size, specificity and affinity, localized binding domain) whilst maintaining the advantages of MIPs (low-cost, short development time and high stability) hence the interest in MIP nanoparticles. Herein we report a reusable solid-phase template approach (fully compatible with automation) for the synthesis of MIP nanoparticles and their precise manufacture using a prototype automated UV photochemical reactor. Batches of nanoparticles (30-400 nm) with narrow size distributions imprinted with: melamine (d = 60 nm, Kd = 6.3 × 10−8 m), vancomycin (d = 250 nm, Kd = 3.4 × 10−9 m), a peptide (d = 350 nm, Kd = 4.8 × 10−8 m) and proteins have been produced. Our instrument uses a column packed with glass beads, bearing the template. Process parameters are under computer control, requiring minimal manual intervention. For the first time we demonstrate the reliable re-use of molecular templates in the synthesis of MIPs (≥ 30 batches of nanoMIPs without loss of performance). NanoMIPs are produced template-free and the solid-phase acts both as template and affinity separation medium. PMID:26869870

Anion size and isotope effects in (EDO-TTF)2XF6

International Nuclear Information System (INIS)

Nakano, Yoshiaki; Yamochi, Hideki; Saito, Gunzi; Uruichi, Mikio; Yakushi, Kyuya

2009-01-01

(EDO-TTF) 2 PF 6 is a quasi one-dimensional molecular conductor and undergoes a peculiar metal-insulator (MI) transition. The phase transition mechanism is cooperative among Peierls, charge ordering, and anion ordering transitions, which is accompanied with a distinct molecular deformation. (EDO-TTF) 2 XF 6 (X = P (1h), As (2h), Sb (3h)) showed that the transition temperature (T MI ) and the width of thermal hysteresis (ΔT MI ) were systematically changed depending on the anion size, i.e., the T MI decreased in order of 279.0 K (1h), 270.8 K (2h), and 242 K (3h) and the ΔT MI increased in order of 1.0 K (1h), 5.5 K (2h), and 14 K (3h). The deuterated salts, (EDO-TTF-d 2 ) 2 XF 6 (X = P (1d) and As (2d)), showed higher T MI of 282.0 (1d) and 274.0 K (2d) and narrower ΔT MI of 0.0 (1d) and 5.0 K (2d) than the undeuterated 1h and 2h, respectively. X-ray analysis revealed the anisotropic thermal expansion of unit cell. The linear relationship between ΔT MI and volume change at T MI was found.

Strapped Calix[4]pyrroles Bearing an 1,3-Indanedione at a β-Pyrrolic Position: Chemodosimeters for the Cyanide Anion

Science.gov (United States)

Kim, Sook-Hee; Hong, Seong-Jin; Yoo, Jaeduk; Kim, Sung Kuk; Sessler, Janathan L.; Lee, Chang-Hee

2014-01-01

A strapped calix[4]pyrrole bearing an 1,3-indanedione group at a β-pyrrolic position has been synthesized and studied as a ratiometric cyanide selective chemosensor. A concentration-dependent bleaching of the initial yellow color was observed upon addition of the cyanide anion. The bleaching, which was observed exclusively with the cyanide anion, occurred even in the presence of other anions. Spectroscopic studies provides support for a mechanistic interpretation wherein the cyanide anion forms a complex with the receptor (K = 2.78 × 104 M-1) through a fast equilibrium, which is followed by slow nucleophilic addition to the β-position of the 1,3-indanedione group. A minimum inhibitory effect from other anions was observed, a feature that could be beneficial in the selective sensing of the cyanide anion. PMID:19639968

Human kidney anion exchanger 1 interacts with kinesin family member 3B (KIF3B)

Energy Technology Data Exchange (ETDEWEB)

Duangtum, Natapol [Medical Molecular Biology Unit, Office for Research and Development Faculty of Medicine Siriraj Hospital, Mahidol University, Bangkok 10700 (Thailand); Department of Anatomy, Faculty of Medicine Siriraj Hospital, Mahidol University, Bangkok 10700 (Thailand); Junking, Mutita; Sawasdee, Nunghathai [Medical Molecular Biology Unit, Office for Research and Development Faculty of Medicine Siriraj Hospital, Mahidol University, Bangkok 10700 (Thailand); Cheunsuchon, Boonyarit [Department of Pathology, Faculty of Medicine Siriraj Hospital, Mahidol University, Bangkok 10700 (Thailand); Limjindaporn, Thawornchai, E-mail: limjindaporn@yahoo.com [Department of Anatomy, Faculty of Medicine Siriraj Hospital, Mahidol University, Bangkok 10700 (Thailand); Yenchitsomanus, Pa-thai, E-mail: grpye@mahidol.ac.th [Medical Molecular Biology Unit, Office for Research and Development Faculty of Medicine Siriraj Hospital, Mahidol University, Bangkok 10700 (Thailand)

2011-09-16

Highlights: {yields} Impaired trafficking of kAE1 causes distal renal tubular acidosis (dRTA). {yields} The interaction between kAE1 and kinesin family member 3B (KIF3B) is reported. {yields} The co-localization between kAE and KIF3B was detected in human kidney tissues. {yields} A marked reduction of kAE1 on the cell membrane was observed when KIF3B was knockdown. {yields} KFI3B plays an important role in trafficking of kAE1 to the plasma membrane. -- Abstract: Impaired trafficking of human kidney anion exchanger 1 (kAE1) to the basolateral membrane of {alpha}-intercalated cells of the kidney collecting duct leads to the defect of the Cl{sup -}/HCO{sub 3}{sup -} exchange and the failure of proton (H{sup +}) secretion at the apical membrane of these cells, causing distal renal tubular acidosis (dRTA). In the sorting process, kAE1 interacts with AP-1 mu1A, a subunit of AP-1A adaptor complex. However, it is not known whether kAE1 interacts with motor proteins in its trafficking process to the plasma membrane or not. We report here that kAE1 interacts with kinesin family member 3B (KIF3B) in kidney cells and a dileucine motif at the carboxyl terminus of kAE1 contributes to this interaction. We have also demonstrated that kAE1 co-localizes with KIF3B in human kidney tissues and the suppression of endogenous KIF3B in HEK293T cells by small interfering RNA (siRNA) decreases membrane localization of kAE1 but increases its intracellular accumulation. All results suggest that KIF3B is involved in the trafficking of kAE1 to the plasma membrane of human kidney {alpha}-intercalated cells.

Human kidney anion exchanger 1 interacts with kinesin family member 3B (KIF3B)

International Nuclear Information System (INIS)

Duangtum, Natapol; Junking, Mutita; Sawasdee, Nunghathai; Cheunsuchon, Boonyarit; Limjindaporn, Thawornchai; Yenchitsomanus, Pa-thai

2011-01-01

Highlights: → Impaired trafficking of kAE1 causes distal renal tubular acidosis (dRTA). → The interaction between kAE1 and kinesin family member 3B (KIF3B) is reported. → The co-localization between kAE and KIF3B was detected in human kidney tissues. → A marked reduction of kAE1 on the cell membrane was observed when KIF3B was knockdown. → KFI3B plays an important role in trafficking of kAE1 to the plasma membrane. -- Abstract: Impaired trafficking of human kidney anion exchanger 1 (kAE1) to the basolateral membrane of α-intercalated cells of the kidney collecting duct leads to the defect of the Cl - /HCO 3 - exchange and the failure of proton (H + ) secretion at the apical membrane of these cells, causing distal renal tubular acidosis (dRTA). In the sorting process, kAE1 interacts with AP-1 mu1A, a subunit of AP-1A adaptor complex. However, it is not known whether kAE1 interacts with motor proteins in its trafficking process to the plasma membrane or not. We report here that kAE1 interacts with kinesin family member 3B (KIF3B) in kidney cells and a dileucine motif at the carboxyl terminus of kAE1 contributes to this interaction. We have also demonstrated that kAE1 co-localizes with KIF3B in human kidney tissues and the suppression of endogenous KIF3B in HEK293T cells by small interfering RNA (siRNA) decreases membrane localization of kAE1 but increases its intracellular accumulation. All results suggest that KIF3B is involved in the trafficking of kAE1 to the plasma membrane of human kidney α-intercalated cells.

Au-coated 3-D nanoporous titania layer prepared using polystyrene-b-poly(2-vinylpyridine) block copolymer nanoparticles.

Science.gov (United States)

Shin, Won-Jeong; Basarir, Fevzihan; Yoon, Tae-Ho; Lee, Jae-Suk

2009-04-09

New nanoporous structures of Au-coated titania layers were prepared by using amphiphilic block copolymer nanoparticles as a template. A 3-D template composed of self-assembled quaternized polystyrene-b-poly(2-vinylpyridine) (Q-PS-b-P2VP) block copolymer nanoparticles below 100 nm was prepared. The core-shell-type nanoparticles were well ordered three-dimensionally using the vertical immersion method on the substrate. The polar solvents were added to the polymer solution to prevent particle merging at 40 degrees C when considering the interaction between polymer nanoparticles and solvents. Furthermore, Au-coated PS-b-P2VP nanoparticles were prepared using thiol-capped Au nanoparticles (3 nm). The 3-D arrays with Au-coated PS-b-P2VP nanoparticles as a template contributed to the preparation of the nanoporous Au-coated titania layer. Therefore, the nanoporous Au-coated titania layer was fabricated by removing PS-b-P2VP block copolymer nanoparticles by oxygen plasma etching.

3-D periodic mesoporous nickel oxide for nonenzymatic uric acid sensors with improved sensitivity

International Nuclear Information System (INIS)

Huang, Wei; Cao, Yang; Chen, Yong; Zhou, Yang; Huang, Qingyou

2015-01-01

Graphical abstract: The enzyme-less amperometric sensor based on 3-D periodic mesoporous NiO nanomaterials used in the detection of uric acid with detection limit of 0.005 μM (S/N = 3) over wide linear detection ranges up to 0.374 mM and with a high sensitivity of 756.26 μA mM"−"1 cm"−"2. - Highlights: • Microwave-assisted method was used to fabricate the 3-D periodic mesoporous NiO particles. • The mesoporous nickel oxide was applied to nonenzymatic uric acid biosensor. • The detection limit is 0.005 μM over wide linear detection ranges up to 0.374 mM. • The sensitivity is 756.26 μA mM"−"1 cm"−"2. - Abstract: 3-D periodic mesoporous nickel oxide (NiO) particles with crystalline walls have been synthesized through the microwave-assisted hard template route toward the KIT-6 silica. It was investigated as a nonenzymatic amperometric sensor for the detection of uric acid. 3-D periodic nickel oxide matrix has been obtained by the hard template route from the KIT-6 silica template. The crystalline nickel oxide belonged to the Ia3d space group, and its structure was characterized by X-ray diffraction (XRD), N_2 adsorption–desorption, and transmission electron microscopy (TEM). The analysis results showed that the microwave-assisted mesoporous NiO materials were more appropriate to be electrochemical sensors than the traditional mesoporous NiO. Cyclic voltammetry (CV) revealed that 3-D periodic NiO exhibited a direct electrocatalytic activity for the oxidation of uric acid in sodium hydroxide solution. The enzyme-less amperometric sensor used in the detection of uric acid with detection limit of 0.005 μM (S/N = 3) over wide linear detection ranges up to 0.374 mM and with a high sensitivity of 756.26 μA mM"−"1 cm"−"2, and a possible mechanism was also given in the paper.

3-D periodic mesoporous nickel oxide for nonenzymatic uric acid sensors with improved sensitivity

Energy Technology Data Exchange (ETDEWEB)

Huang, Wei; Cao, Yang, E-mail: caowang507@163.com; Chen, Yong; Zhou, Yang; Huang, Qingyou

2015-12-30

Graphical abstract: The enzyme-less amperometric sensor based on 3-D periodic mesoporous NiO nanomaterials used in the detection of uric acid with detection limit of 0.005 μM (S/N = 3) over wide linear detection ranges up to 0.374 mM and with a high sensitivity of 756.26 μA mM{sup −1} cm{sup −2}. - Highlights: • Microwave-assisted method was used to fabricate the 3-D periodic mesoporous NiO particles. • The mesoporous nickel oxide was applied to nonenzymatic uric acid biosensor. • The detection limit is 0.005 μM over wide linear detection ranges up to 0.374 mM. • The sensitivity is 756.26 μA mM{sup −1} cm{sup −2}. - Abstract: 3-D periodic mesoporous nickel oxide (NiO) particles with crystalline walls have been synthesized through the microwave-assisted hard template route toward the KIT-6 silica. It was investigated as a nonenzymatic amperometric sensor for the detection of uric acid. 3-D periodic nickel oxide matrix has been obtained by the hard template route from the KIT-6 silica template. The crystalline nickel oxide belonged to the Ia3d space group, and its structure was characterized by X-ray diffraction (XRD), N{sub 2} adsorption–desorption, and transmission electron microscopy (TEM). The analysis results showed that the microwave-assisted mesoporous NiO materials were more appropriate to be electrochemical sensors than the traditional mesoporous NiO. Cyclic voltammetry (CV) revealed that 3-D periodic NiO exhibited a direct electrocatalytic activity for the oxidation of uric acid in sodium hydroxide solution. The enzyme-less amperometric sensor used in the detection of uric acid with detection limit of 0.005 μM (S/N = 3) over wide linear detection ranges up to 0.374 mM and with a high sensitivity of 756.26 μA mM{sup −1} cm{sup −2}, and a possible mechanism was also given in the paper.

Influence of hydrogen bond accepting ability of anions on the adsorption performance of ionic liquid surface molecularly imprinted polymers.

Science.gov (United States)

Zhu, Guifen; Gao, Xia; Wang, Xiaolong; Wang, Jianji; Fan, Jing

2018-01-12

To illuminate the influence mechanism of anionic structure of ionic liquids (ILs) on the adsorption performance of surface molecularly imprinted polymers (MIPs), in this work, six newly designed MIPs were prepared on the surface of amino-poly(styrene-divinylbenzene) particles by using imidazolium ILs with the same cation [C 4 mim] + but different anions (Cl, CH 3 SO 3 , PF 6 , BF 4 , C 4 F 7 O 2 , C 4 F 9 SO 3 ) as template molecules, methacrylic acid as functional monomer, and ethylene dimethacrylate as cross-linker. The resulting MIP materials were characterized by IR and SEM, and the influence of hydrogen bond accepting ability of anions on the adsorption performance of the MIPs for the ILs was investigated in acetonitrile. It was found that adsorption capacity of the MIPs towards the ILs decreased in the order MIP [C4mim][Cl]  > MIP [C4mim][C4F7O2]  ≥ MIP [C4mim][BF4] and MIP [C4mim][CH3SO3]  > MIP [C4mim][C4F9SO3]  > MIP [C4mim][PF6] , which is in good agreement with the ability of anions of the ILs to form hydrogen bonds. Ultraviolet, 1 H-NMR and 35 Cl-NMR spectroscopy was then used to study the interactions of anions of the ILs with the functional monomer. It was found that the hydrogen bond interaction between anions of the ILs and acidic proton of the functional monomer was the main driving force for the high adsorption selectivity of the imprinted polymers, and the stronger hydrogen bond interaction indicates higher binding capacity and higher selectivity of the polymers towards the ILs. It was also verified that the ILs with stronger hydrogen bond accepting ability of anions could be selectively extracted by the corresponding IL-MIPs. These results may provide new insight into the recognition mechanism of MIPs for ILs, and are also useful for the rational design of this new class of imprinting materials. Copyright © 2017 Elsevier B.V. All rights reserved.

Cytoscape tools for the web age: D3.js and Cytoscape.js exporters

OpenAIRE

Ono, Keiichiro; Demchak, Barry; Ideker, Trey

2014-01-01

In this paper we present new data export modules for Cytoscape 3 that can generate network files for Cytoscape.js and D3.js. Cytoscape.js exporter is implemented as a core feature of Cytoscape 3, and D3.js exporter is available as a Cytoscape 3 app. These modules enable users to seamlessly export network and table data sets generated in Cytoscape to popular JavaScript library readable formats. In addition, we implemented template web applications for browser-based interactive network visualiz...

Synthesis of Mesoporous α-Fe2O3 Nanoparticles by Non-ionic Soft Template and Their Applications to Heavy Oil Upgrading

Science.gov (United States)

Park, Chulwoo; Jung, Jinhwan; Lee, Chul Wee; Cho, Joungmo

2016-12-01

This paper reports the synthetic route of 3-D network shape α-Fe2O3 from aqueous solutions of iron precursor using a non-ionic polymeric soft-template, Pluronic P123. During the synthesis of α-Fe2O3, particle sizes, crystal phases and morphologies were significantly influenced by pH, concentrations of precursor and template. The unique shape of worm-like hematite was obtained only when a starting solution was prepared by a weakly basic pH condition and a very specific composition of constituents. The synthesized nanocrystal at this condition had a narrow pore size distribution and high surface area compared to the bulk α-Fe2O3 or the one synthesized from lower pH conditions. The hydrocracking performance was tested over the synthesized iron oxide catalysts with different morphologies. The worm-like shape of iron oxide showed a superior performance, including overall yield of liquid fuel product and coke formation, over the hydrocracking of heavy petroleum oil.

A 3D Self-Shaping Strategy for Nanoresolution Multicomponent Architectures.

Science.gov (United States)

Su, Meng; Huang, Zhandong; Li, Yifan; Qian, Xin; Li, Zheng; Hu, Xiaotian; Pan, Qi; Li, Fengyu; Li, Lihong; Song, Yanlin

2018-01-01

3D printing or fabrication pursues the essential surface behavior manipulation of droplets or a liquid for rapidly and precisely constructing 3D multimaterial architectures. Further development of 3D fabrication desires a self-shaping strategy that can heterogeneously integrate functional materials with disparate electrical or optical properties. Here, a 3D liquid self-shaping strategy is reported for rapidly patterning materials over a series of compositions and accurately achieving micro- and nanoscale structures. The predesigned template selectively pins the droplet, and the surface energy minimization drives the self-shaping processing. The as-prepared 3D circuits assembled by silver nanoparticles carry a current of 208-448 µA at 0.01 V impressed voltage, while the 3D architectures achieved by two different quantum dots show noninterfering optical properties with feature resolution below 3 µm. This strategy can facilely fabricate micro-nanogeometric patterns without a modeling program, which will be of great significance for the development of 3D functional devices. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Robot-assisted 3D-TRUS guided prostate brachytherapy: System integration and validation

International Nuclear Information System (INIS)

Wei Zhouping; Wan Gang; Gardi, Lori; Mills, Gregory; Downey, Donal; Fenster, Aaron

2004-01-01

Current transperineal prostate brachytherapy uses transrectal ultrasound (TRUS) guidance and a template at a fixed position to guide needles along parallel trajectories. However, pubic arch interference (PAI) with the implant path obstructs part of the prostate from being targeted by the brachytherapy needles along parallel trajectories. To solve the PAI problem, some investigators have explored other insertion trajectories than parallel, i.e., oblique. However, parallel trajectory constraints in current brachytherapy procedure do not allow oblique insertion. In this paper, we describe a robot-assisted, three-dimensional (3D) TRUS guided approach to solve this problem. Our prototype consists of a commercial robot, and a 3D TRUS imaging system including an ultrasound machine, image acquisition apparatus and 3D TRUS image reconstruction, and display software. In our approach, we use the robot as a movable needle guide, i.e., the robot positions the needle before insertion, but the physician inserts the needle into the patient's prostate. In a later phase of our work, we will include robot insertion. By unifying the robot, ultrasound transducer, and the 3D TRUS image coordinate systems, the position of the template hole can be accurately related to 3D TRUS image coordinate system, allowing accurate and consistent insertion of the needle via the template hole into the targeted position in the prostate. The unification of the various coordinate systems includes two steps, i.e., 3D image calibration and robot calibration. Our testing of the system showed that the needle placement accuracy of the robot system at the 'patient's' skin position was 0.15 mm±0.06 mm, and the mean needle angulation error was 0.07 deg. . The fiducial localization error (FLE) in localizing the intersections of the nylon strings for image calibration was 0.13 mm, and the FLE in localizing the divots for robot calibration was 0.37 mm. The fiducial registration error for image calibration was 0

Anion complexation by calix[4]arene–TTF conjugates

Czech Academy of Sciences Publication Activity Database

Flídrová, K.; Tkadlecová, M.; Lang, Kamil; Lhoták, P.

2012-01-01

Roč. 92, č. 1 (2012), s. 668-673 ISSN 0143-7208 R&D Projects: GA ČR GA203/09/0691 Institutional research plan: CEZ:AV0Z40320502 Keywords : calix[4]arene * tetrathiafulvalene * anion recognition * receptor * NMR titration * UV/vis spectroscopy Subject RIV: CA - Inorganic Chemistry Impact factor: 3.532, year: 2012

CarSim: Automatic 3D Scene Generation of a Car Accident Description

OpenAIRE

Egges, A.; Nijholt, A.; Nugues, P.

2001-01-01

The problem of generating a 3D simulation of a car accident from a written description can be divided into two subtasks: the linguistic analysis and the virtual scene generation. As a means of communication between these two system parts, we designed a template formalism to represent a written accident report. The CarSim system processes formal descriptions of accidents and creates corresponding 3D simulations. A planning component models the trajectories and temporal values of every vehicle ...

Ionothermal synthesis, structures, properties of cobalt-1,4-benzenedicarboxylate metal–organic frameworks

Energy Technology Data Exchange (ETDEWEB)

Zhang, Zong-Hui [Key Laboratory of Macromolecular Science of Shaanxi Province, School of Chemistry & Chemical Engineering, Shaanxi Normal University, Xi’an 710062, Shaanxi Province (China); State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fsuzhou, Fujian 350002 (China); Xu, Ling, E-mail: xuling@snnu.edu.cn [Key Laboratory of Macromolecular Science of Shaanxi Province, School of Chemistry & Chemical Engineering, Shaanxi Normal University, Xi’an 710062, Shaanxi Province (China); Jiao, Huan, E-mail: jiaohuan@snnu.edu.cn [Key Laboratory of Macromolecular Science of Shaanxi Province, School of Chemistry & Chemical Engineering, Shaanxi Normal University, Xi’an 710062, Shaanxi Province (China)

2016-06-15

Eight kinds of 1-methyl-3-alkylimidazolium halide [RMI]X (R=ethyl (E), propyl (P), butyl (B) and amyl (A); MI = imidazolium; X= Cl{sup −}, I{sup −}) ionic liquids (ILs) were used as reaction media and obtained a series of 2D [RMI]{sub 2}[Co{sub 3}(BDC){sub 3}X{sub 2}] frameworks through the ionothermal reactions of 1,4-benzenedicarboxylic acid (H{sub 2}BDC) with Co(NO{sub 3}){sub 2}·6H{sub 2}O. The 2D [RMI]{sub 2}[Co{sub 3}(BDC){sub 3}X{sub 2}] frameworks exhibit a same (3,6) topology network with [RMI]{sup +} cations locating in the interlayer space. [RMI]{sup +} cations play a template role in the structure constructions, whose influence combining with the effect of X{sup −} anions pass to the TG behaviors. The decomposition temperatures of the [RMI]{sub 2}[Co{sub 3}(BDC){sub 3}X{sub 2}] frameworks decrease with the alkyl chains in [RMI]{sup +} cations, and the compounds containing Cl{sup −} show higher thermal stabilities than those with I{sup −}. However, compounds 1–8 exhibit two similar broad emissions at ca. 380 and 390 nm, assigned to ILCT. The RMI{sup +} templates and the X{sup −} anions do not exert their influence on the fluorescence. - Graphical abstract: Eight 2D [RMI]{sub 2}[Co{sub 3}(BDC){sub 3}X{sub 2}] compounds were synthesized through ionothermal reactions. [RMI]{sup +} cations play a template role in the structure constructions, and tune the TG behaviors combining with the effect of X{sup −} anions. Display Omitted.

Hierarchically porous LaFeO3 perovskite prepared from the pomelo peel bio-template for catalytic oxidation of NO

Science.gov (United States)

Zhao, Shaojun; Wang, Li; Wang, Ying; Li, Xing

2018-05-01

In this paper, pomelo peel was used as biological template to obtain hierarchically porous LaFeO3 perovskite for the catalytic oxidation of NO to NO2. In addition, X-ray diffraction (XRD), scanning electron microscopy (SEM), N2 adsorption-desorption analyses, X-ray photoelectron spectra (XPS), NO temperature-programmed desorption (NO-TPD), oxygen temperature-programmed desorption (O2-TPD) and hydrogen temperature-programmed reduction (H2-TPR) were used to investigate the micro-structure and the redox properties of the hierarchically porous LaFeO3 perovskite prepared from pomelo peel biological template and the LaFeO3 perovskite without the biological template. The results indicated that the hierarchically porous LaFeO3 perovskite successfully replicated the porous structure of pomelo peel with high specific surface area. Compared to the LaFeO3 perovskite prepared without the pomelo peel template, the hierarchically porous LaFeO3 perovskite showed better catalytic oxidization of NO to NO2 under the same conditions. The maximum NO conversions for LaFeO3 prepared with and without template were 90% at 305 °C and 76% at 313 °C, respectively. This is mainly attributed to the higher ratio of Fe4+/Fe3+, the hierarchically porous structure with more adsorbed oxygen species and higher surface area for the hierarchically porous LaFeO3 perovskite compared with the sample prepared without the pomelo peel template.

Ice-templated hydrogels based on chitosan with tailored porous morphology

Czech Academy of Sciences Publication Activity Database

Dinu, M. V.; Přádný, Martin; Dragan, E. S.; Michálek, Jiří

2013-01-01

Roč. 94, č. 1 (2013), s. 170-178 ISSN 0144-8617 R&D Projects: GA ČR GAP108/12/1538 Institutional support: RVO:61389013 Keywords : chitosan * ice-templated hydrogels * morphology Subject RIV: CD - Macromolecular Chemistry Impact factor: 3.916, year: 2013

Electrochemically grown metallic nanocomb structures on nanoporous alumina templates

International Nuclear Information System (INIS)

Kaya, Savas; Atar, Erdem

2011-01-01

Electrochemical growth of metallic nanocomb structures on anodized alumina templates is described. Nanocombs originate from the orderly growth and merger of very thin (d=15±5 nm) metallic nanowires which do not completely fill much larger pores (d∼100 nm) in the alumina template (t≤3 μm). Instead, the nanowires prefer growing along the inner corners of the hexagonal pores, coalescing into a highly ordered structure as they emerge, resulting a metallic form reminiscent of the topology of the original template. We disclose here the typical processing conditions and the microstructure of this previously unknown material as observed with a scanning electron microscope (SEM) and energy dispersive x-ray (EDX) spectroscopy. It is shown that Au nanocombs have an anomalous EDX spectra and can emit electrons at a field of ∼1 kV/cm.

Stable Chloro- and Bromoxenate Cage Anions; [X3(XeO3)3]3- and [X4(XeO3)4]4- (X = Cl or Br).

Science.gov (United States)

Goettel, James T; Haensch, Veit G; Schrobilgen, Gary J

2017-06-28

The number of isolable compounds which contain different noble-gas-element bonds is limited for xenon and even more so for krypton. Examples of Xe-Cl bonds are rare, and prior to this work, no Xe-Br bonded compound had been isolated in macroscopic quantities. The syntheses, isolation, and characterization of the first compounds to contain Xe-Br bonds and their chlorine analogues are described in the present work. The reactions of XeO 3 with [N(CH 3 ) 4 ]Br and [N(C 2 H 5 ) 4 ]Br have provided two bromoxenate salts, [N(C 2 H 5 ) 4 ] 3 [Br 3 (XeO 3 ) 3 ] and [N(CH 3 ) 4 ] 4 [Br 4 (XeO 3 ) 4 ], in which the cage anions have Xe-Br bond lengths that range from 3.0838(3) to 3.3181(8) Å. The isostructural chloroxenate anions (Xe-Cl bond lengths, 2.9316(2) to 3.101(4) Å) were synthesized by analogy with their bromine analogues. The bromo- and chloroxenate salts are stable in the atmosphere at room temperature and were characterized in the solid state by Raman spectroscopy and low-temperature single-crystal X-ray diffraction, and in the gas phase by quantum-chemical calculations. They are the only known examples of cage anions that contain a noble-gas element. The Xe-Br and Xe-Cl bonds are very weakly covalent and can be viewed as σ-hole interactions, similar to those encountered in halogen bonding. However, the halogen atoms in these cases are valence electron lone pair donors, and the σ* Xe-O orbitals are lone pair acceptors.

Anion exchange removal of Al3+ from Li+-Al3+ aqueous solution (originating from lithium recovery from brine

Directory of Open Access Journals (Sweden)

Anissa Somrani

2014-06-01

Full Text Available The purpose of this study is to separate aluminum(III ion from an aqueous solution containing Li+ at 25°C. Al3+ was transferred into [Al(C2O43]3- by means of complexation and removed by an anion exchange resin. This resin was anionic type Amberlite IRA 402 regenerated by sodium chloride. Hence, a theoretical study based on speciation diagrams was carried out to determine the best pH domain for separation. The complexation of aluminum ions by ammonium oxalate was studied. The motar ratio of Ox/Al and pH was investigated. Optimum values of these factors were found to be 3 and 4 respectively. In this case, the remaining lithium is 98.5%.

Computation of a high-resolution MRI 3D stereotaxic atlas of the sheep brain.

Science.gov (United States)

Ella, Arsène; Delgadillo, José A; Chemineau, Philippe; Keller, Matthieu

2017-02-15

The sheep model was first used in the fields of animal reproduction and veterinary sciences and then was utilized in fundamental and preclinical studies. For more than a decade, magnetic resonance (MR) studies performed on this model have been increasingly reported, especially in the field of neuroscience. To contribute to MR translational neuroscience research, a brain template and an atlas are necessary. We have recently generated the first complete T1-weighted (T1W) and T2W MR population average images (or templates) of in vivo sheep brains. In this study, we 1) defined a 3D stereotaxic coordinate system for previously established in vivo population average templates; 2) used deformation fields obtained during optimized nonlinear registrations to compute nonlinear tissues or prior probability maps (nlTPMs) of cerebrospinal fluid (CSF), gray matter (GM), and white matter (WM) tissues; 3) delineated 25 external and 28 internal sheep brain structures by segmenting both templates and nlTPMs; and 4) annotated and labeled these structures using an existing histological atlas. We built a quality high-resolution 3D atlas of average in vivo sheep brains linked to a reference stereotaxic space. The atlas and nlTPMs, associated with previously computed T1W and T2W in vivo sheep brain templates and nlTPMs, provide a complete set of imaging space that are able to be imported into other imaging software programs and could be used as standardized tools for neuroimaging studies or other neuroscience methods, such as image registration, image segmentation, identification of brain structures, implementation of recording devices, or neuronavigation. J. Comp. Neurol. 525:676-692, 2017. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

A new route of synthesizing perovskite nanotubes by templating approach

Science.gov (United States)

Habiballah, Anisah Shafiqah; Osman, Nafisah; Jani, Abdul Mutalib Md

2017-09-01

A perovskite oxide for example Ba0.5Sr0.5Co0.8Fe0.2O3-δ (BSCF) has attracted growing attention due to its high catalytic activity and mixed ionic/electronic conductivity. Recent research of BSCF is more comprehensively based on a remarkable trajectory of innovation, in particular with regards to the synthesis of perovskite structures in one-dimensional (1-D) nanometric scales as they promote not only to increase an active electrode area for the oxygen reduction reaction, but also allow the tailoring of electrode's architecture. Nevertheless, achieving the desired 1-D structure by a conventional method such as hydrothermal, solvothermal, or sonochemical are far from satisfactory. Herein, the aim of this work is to synthesize the BSCF perovskite nanotubes via soft templating approach, particularly using anodic aluminium oxide (AAO) as a template, focusing on the morphology, composition and structural properties were demonstrated. After the AAO template was anodized at 80 V, the fabricated template was clamped between apair of spectroscopic cells containing BSCF sol and deionized water (with a hole of both sides) for 24 hours. After that, the sample was removed from the cells followed by heat treatment process. The FESEM images showed that BSCF nanotubes were successfully achieved, with the diameter of the nanotubes' approximately 80 nm. The EDX result also confirmed the nominal stoichiometry of Ba0.5Sr0.5Co0.8Fe0.2O3-δ. Meanwhile, the XRD pattern confirmed a single crystalline phase of BSCF nanotubes was successfully obtained and congruent to a cubic perovskite structure of BSCF. Possible formation mechanism,as well as the schematic illustration of BSCF nanotubes inside the template was also discussed in this paper.

New iodocuprates(I) with N-heterocyclic molecules as the cations

International Nuclear Information System (INIS)

Zhao, Jin-Jing; Zhang, Xiao; Wang, Yan-Ning; Jia, Hong-Li; Yu, Jie-Hui; Xu, Ji-Qing

2013-01-01

Under the hydrothermal conditions, the reactions between CuI, KI and bp/bpp (bp=4,4′-bipiperidine, bpp=1,3-bis(4-piperidyl)propane) in an acidic alcohol solution produced three new organically templated iodocuprates(I) as [H 2 bp] 2 [Cu 2 I 6 ] 1, [tmbp][Cu 2 I 4 ] 2 and [tmbpp] 2 [Cu 4 I 8 ]·2H 2 O 3 (tmbp 2+ =N,N,N′,N′-tetramethyl-4,4′-bipiperidinium; tmbpp 2+ =N,N,N′,N′-tetramethyl-1,3-bis(4-piperidyl)propane dication). X-ray analysis revealed that (i) tmbp 2+ and tmbpp 2+ in compounds 2 and 3 originated from the complete N-alklation of bp/bpp with CH 3 OH; (ii) templated by H 2 bp 2+ , the inorganic anion [Cu 2 I 6 ] 2− of 1 possesses a dinuclear structure, whereas templated by tmbp 2+ , the inorganic anion [Cu 2 I 4 ] 2− of 2 exhibits a one-dimensional (1D) chain structure; (iii) templated by tmbpp 2+ , the inorganic anion [Cu 4 I 8 ] 4− of 3 shows a cubane-like structure modified by four terminal I − ions. The photoluminescence analysis indicates that compounds 1 and 2 emit blue light, while compound 3 emits green light. - Graphical abstract: By employing hydrothermal in situ N-alkylation of bp/bpp with CH 3 OH, three new organically templated iodocuprates(I) were obtained. Display Omitted - Highlights: • Three new organically templated iodocuprates(I) were reported. • Cations tmbp 2+ and tmbpp 2+ originated from in situ alkylation of bp/bpp with CH 3 OH. • H + and I − play a key role in alkylation of bp/bpp with CH 3 OH. • Photoluminescence emission for iodocuprates(I) is related to Cu···Cu interaction

CarSim: Automatic 3D Scene Generation of a Car Accident Description

NARCIS (Netherlands)

Egges, A.; Nijholt, A.; Nugues, P.

2001-01-01

The problem of generating a 3D simulation of a car accident from a written description can be divided into two subtasks: the linguistic analysis and the virtual scene generation. As a means of communication between these two system parts, we designed a template formalism to represent a written

Molecular structure investigation of neutral, dimer and anion forms of 3,4-pyridinedicarboxylic acid: a combined experimental and theoretical study.

Science.gov (United States)

Karabacak, Mehmet; Bilgili, Sibel; Atac, Ahmet

2015-01-25

In this study, the structural and vibrational analysis of 3,4-pyridinedicarboxylic acid (3,4-PDCA) are presented using experimental techniques as FT-IR, FT-Raman, NMR, UV and quantum chemical calculations. FT-IR and FT-Raman spectra of 3,4-pyridinedicarboxylic acid in the solid phase are recorded in the region 4000-400 cm(-1) and 4000-50 cm(-1), respectively. The geometrical parameters and energies of all different and possible monomer, dimer, anion(-1) and anion(-2) conformers of 3,4-PDCA are obtained from Density Functional Theory (DFT) with B3LYP/6-311++G(d,p) basis set. There are sixteen conformers (C1C16) for this molecule (neutral form). The most stable conformer of 3,4-PDCA is the C1 conformer. The complete assignments are performed on the basis of the total energy distribution (TED) of the vibrational modes calculated with scaled quantum mechanics (SQM) method. (1)H and (13)C NMR spectra are recorded and the chemical shifts are calculated by using DFT/B3LYP methods with 6-311++G(d,p) basis set. The UV absorption spectrum of the studied compound is recorded in the range of 200-400 nm by dissolved in ethanol. The optimized geometric parameters were compared with experimental data via the X-ray results derived from complexes of this molecule. In addition these, molecular electrostatic potential (MEP), thermodynamic and electronic properties, HOMO-LUMO energies and Mulliken atomic charges, are performed. Copyright © 2014 Elsevier B.V. All rights reserved.

A new organically templated gallium(III)-doped chromium(III) fluorophosphite, (C2H10N2)[Ga0.98Cr0.02(HPO3)F3] hydrothermal synthesis, crystal structure and spectroscopic properties

International Nuclear Information System (INIS)

Fernandez-Armas, Sergio; Mesa, J.L.; Pizarro, J.L.; Lezama, Luis; Arriortua, M.I.; Rojo, T.

2004-01-01

A new organically templated fluoro-phosphite gallium(III)-doped chromium(III) with formula (C 2 H 10 N 2 )[Ga 0.98 Cr 0.02 (HPO 3 )F 3 ] has been synthesized by using mild hydrothermal conditions under autogeneous pressure. The crystal structure has been solved from X-ray single-crystal data. The compound crystallizes in the P2 1 2 1 2 1 orthorhombic space group, with the unit-cell parameters a=12.9417(7) A, b=9.4027(6) A, c=6.3502(4) A and Z=4. The final R factors were R1=0.022 (all data) and wR2=0.050. The crystal structure consists of [Ga 0.98 Cr 0.02 (HPO 3 )F 3 ] 2- anionic chains extended along the c-axis, with the ethylenediammonium cations placed in the cavities of the structure delimited by three different chains. The IR and Raman spectra show the characteristic bands of the phosphite oxoanion. The diffuse reflectance spectroscopy allowed us to calculate the Dq and Racah parameters of the Cr(III) cations in octahedral environment. The values are Dq=1375 cm -1 , B=780 cm -1 and C=3420 cm -1 . The polycrystalline ESR spectra performed at X and Q-bands show the signals belonging to the diluted Cr(III) cation in this phase. From the fit of the X-band ESR spectrum at 4.2 K, the calculated values of the axial (D) and rhombic (E) distortion parameters are 0.075 and 0.042 cm -1 , respectively, the components of the g-tensor being g x =1.98, g y =1.99 and g z =1.90

Effect of superoxide anion scavenger on rat hearts with chronic intermittent hypoxia.

Science.gov (United States)

Pai, Peiying; Lai, Ching Jung; Lin, Ching-Yuang; Liou, Yi-Fan; Huang, Chih-Yang; Lee, Shin-Da

2016-04-15

Only very limited information regarding the protective effects of the superoxide anion scavenger on chronic intermittent hypoxia-induced cardiac apoptosis is available. The purpose of this study is to evaluate the effects of the superoxide anion scavenger on cardiac apoptotic and prosurvival pathways in rats with sleep apnea. Forty-two Sprague-Dawley rats were divided into three groups, rats with normoxic exposure (Control, 21% O2, 1 mo), rats with chronic intermittent hypoxia exposure (Hypoxia, 3-7% O2vs. 21% O2per 40 s cycle, 8 h per day, 1 mo), and rats with pretreatment of the superoxide anion scavenger and chronic intermittent hypoxia exposure (Hypoxia-O2 (-)-Scavenger, MnTMPyP pentachloride, 1 mg/kg ip per day; 3-7% O2vs. 21% O2per 40 s cycle, 8 h per day, 1 mo) at 5-6 mo of age. After 1 mo, the protein levels and apoptotic cells of excised hearts from three groups were measured by Western blotting and terminal deoxynucleotide transferase-mediated dUTP nick end labeling (TUNEL) assay. The superoxide anion scavenger decreased hypoxia-induced myocardial architecture abnormalities, left ventricular hypertrophy, and TUNEL-positive apoptosis. The superoxide anion scavenger decreased hypoxia-induced Fas ligand, Fas death receptors, Fas-associated death domain (FADD), activated caspase-8, and activated caspase-3 (Fas-dependent apoptotic pathway) as well as Bad, activated caspase-9 and activated caspase-3 (mitochondria-dependent apoptotic pathway), endonuclease G (EndoG), apoptosis-inducing factor (AIF), and TUNEL-positive apoptosis. The superoxide anion scavenger increased IGF-1, IGF-1R, p-PI3k, p-Akt, p-Bad, Bcl-2, and Bcl-xL (survival pathway). Our findings imply that the superoxide anion scavenger might prevent cardiac Fas-mediated and mitochondrial-mediated apoptosis and enhance the IGF-1-related survival pathway in chronic intermittent hypoxia. The superoxide anion scavenger may prevent chronic sleep apnea-enhanced cardiac apoptotic pathways and enhances

Hypervalent Compounds as Ligands: I 3 -Anion Adducts with Transition Metal Pentacarbonyls

KAUST Repository

Rogachev, Andrey Yu.

2013-06-17

Just a couple of transition metal complexes of the familiar triiodide anion are known. To investigate the bonding in these, as well as isomeric possibilities, we examined theoretically adducts of I3 - with model organometallic fragments, [Cr(CO)5] and [Mn(CO) 5]+. Bonding energy computations were augmented by a Natural Bond Orbital (NBO) perturbation theory analysis and Energy Decomposition Analysis (EDA). The bonding between I3 - and the organometallic fragment is substantial, especially for the electrostatically driven anion-cation case. "End-on" coordination is favored by 5-13 kcal/mol over "side-on" (to the central I of I3 -), with a ∼10 kcal/mol barrier for isomerization. A developing asymmetry in the I-I bonding of "end-on" coordinated I 3 - led us to consider in some detail the obvious fragmentation to a coordinated I- and free I2. While the signs of incipient fragmentation in that direction are there, these is a definite advantage to maintaining some I- to I2 bonding in triiodide complexes. © 2013 American Chemical Society.

Carbon aerogel with 3-D continuous skeleton and mesopore structure for lithium-ion batteries application

Energy Technology Data Exchange (ETDEWEB)

Yang, Xiaoqing, E-mail: yxq-886@163.com [School of Materials and Energy, Guangdong University of Technology, Guangzhou 510006 (China); Huang, Hong [Instrumental Analysis and Research Center, Sun Yat-sen University, Guangzhou 510275 (China); Zhang, Guoqing; Li, Xinxi [School of Materials and Energy, Guangdong University of Technology, Guangzhou 510006 (China); Wu, Dingcai [Materials Science Institute, PCFM Laboratory, School of Chemistry and Chemical Engineering, Sun Yat-sen University, Guangzhou 510275 (China); Fu, Ruowen, E-mail: cesfrw@mail.sysu.edu.cn [Materials Science Institute, PCFM Laboratory, School of Chemistry and Chemical Engineering, Sun Yat-sen University, Guangzhou 510275 (China)

2015-01-15

Carbon aerogel (CA) with 3-D continuous skeleton and mesopore structure was prepared via a microemulsion-templated sol–gel polymerization method and then used as the anode materials of lithium-ion batteries. It was found that the reversible specific capacity of the as-prepared CAs could stay at about 470 mA h g{sup −1} for 80 cycles, much higher than the theoretical capacity of commercial graphite (372 mAh g{sup −1}). In addition, CA also showed a better rate capacity compared to commercial graphite. The good electrochemical properties could be ascribed to the following three factors: (1) the large BET surface area of 620 m{sup 2} g{sup −1}, which can provide more lithium ion insertion sites, (2) 3-D continuous skeleton of CAs, which favors the transport of the electrons, (3) 3-D continuous mesopore structure with narrow mesopore size distribution and high mesopore ratio of 87.3%, which facilitates the diffusion and transport of the electrolyte and lithium ions. - Highlights: • Carbon aerogel (CA) was prepared via a microemulsion-templated sol–gel method. • The CA presents high surface area, 3D continuous skeleton and mesopore structure. • The reversible capacity of CA is much higher than that of graphite.

Carbon aerogel with 3-D continuous skeleton and mesopore structure for lithium-ion batteries application

International Nuclear Information System (INIS)

Yang, Xiaoqing; Huang, Hong; Zhang, Guoqing; Li, Xinxi; Wu, Dingcai; Fu, Ruowen

2015-01-01

Carbon aerogel (CA) with 3-D continuous skeleton and mesopore structure was prepared via a microemulsion-templated sol–gel polymerization method and then used as the anode materials of lithium-ion batteries. It was found that the reversible specific capacity of the as-prepared CAs could stay at about 470 mA h g −1 for 80 cycles, much higher than the theoretical capacity of commercial graphite (372 mAh g −1 ). In addition, CA also showed a better rate capacity compared to commercial graphite. The good electrochemical properties could be ascribed to the following three factors: (1) the large BET surface area of 620 m 2  g −1 , which can provide more lithium ion insertion sites, (2) 3-D continuous skeleton of CAs, which favors the transport of the electrons, (3) 3-D continuous mesopore structure with narrow mesopore size distribution and high mesopore ratio of 87.3%, which facilitates the diffusion and transport of the electrolyte and lithium ions. - Highlights: • Carbon aerogel (CA) was prepared via a microemulsion-templated sol–gel method. • The CA presents high surface area, 3D continuous skeleton and mesopore structure. • The reversible capacity of CA is much higher than that of graphite

Synthesis and structure of a 1,6-hexyldiamine heptaborate, [H3N(CH2)6NH3][B7O10(OH)3

International Nuclear Information System (INIS)

Yang Sihai; Li Guobao; Tian Shujian; Liao Fuhui; Xiong Ming; Lin Jianhua

2007-01-01

A new 1,6-hexyldiamine heptaborate, [H 3 N(CH 2 ) 6 NH 3 ][B 7 O 10 (OH) 3 ] (1), has been solvothermally synthesized and characterized by single-crystal X-ray diffraction, FTIR, elemental analysis, and thermogravimetric analysis. Compound 1 crystallizes in monoclinic system, space group P2 1 /n with a=8.042(2) A, b=20.004(4) A, c=10.103(2) A, and β=90.42(3) deg. The anionic [B 7 O 10 (OH) 3 ] n 2n- layers are interlinked via hydrogen bonding to form a 3D supramolecular network containing large channels, in which the templated [H 3 N(CH 2 ) 6 NH 3 ] 2+ cations are located. - Graphical abstract: A layered 1,6-hexyldiamine heptaborate, [H 3 N(CH 2 ) 6 NH 3 ][B 7 O 10 (OH) 3 ], was solvothermally synthesized at 150 deg. C. It is a layer borate and crystallized in monoclinic space group P2 1 /n with a=8.042(2) A, b=20.004(4) A, c=10.103(2) A, β=90.42(3) deg

3D printing in orthognathic surgery - A literature review.

Science.gov (United States)

Lin, Hsiu-Hsia; Lonic, Daniel; Lo, Lun-Jou

2018-07-01

With the recent advances in three-dimensional (3D) imaging, computer-assisted surgical planning and simulation are now regularly used for analysis of craniofacial structures and improved prediction of surgical outcomes in orthognathic surgery. A variety of patient-specific surgical guides and devices have been designed and manufactured using 3D printing technology, which rapidly gained widespread popularity to improve the outcomes. The article presents an overview of 3D printing technology for state-of-the-art application in orthognathic surgery and discusses the impacts on treatment feasibility and patient outcome. The current available literature regarding the use of 3D printing methods in orthognathic surgery including 3D computer-aided design/computer-aided manufacturing, rapid prototyping, additive manufacturing, 3D printing, 3D printed models, surgical occlusal splints, custom-made guides, templates and fixation plates is reviewed. A Medline, PubMed, ProQuest and ScienceDirect search was performed to find relevant articles over the past 10 years. A total of 318 articles were found, out of which 69 were publications addressing the topic of this study. An additional 9 hand-searched articles were added. From the review, we can conclude that the use of 3D printing methods in orthognathic surgery provide the benefit of optimal functional and aesthetic results, patient satisfaction, and precise translation of the treatment plan. Copyright © 2018. Published by Elsevier B.V.

Template synthesis and photoelectrochemical properties of Bi{sub 2}S{sub 3} microflowers

Energy Technology Data Exchange (ETDEWEB)

Cao, Feng; Wang, Jianmin; Tu, Wanhong; Lv, Xin; Li, Song; Qin, Gaowu, E-mail: qingw@smm.neu.edu.cn

2015-08-15

Highlights: • Bi{sub 2}S{sub 3} microflowers were fabricated by using a sacrificial-template method. • The effect of the specific experimental parameters was examined. • Photoelectrochemical measurements were characterized. - Abstract: Uniform hierarchical Bi{sub 2}S{sub 3} nanostructures were fabricated by using Bi{sub 2}O{sub 2}CO{sub 3} nanoflowers as a sacrificial template through a hydrothermal reaction with an aqueous L-cysteine solution. Multiple techniques, such as X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), Mott–Schottky (M–S) plot and electrochemical impedance spectroscopy (EIS) were applied to investigate the structure, morphology and photoelectrochemical properties of the as-prepared samples. This work demonstrated a simple and cost-effective strategy for the design and fabrication of well-defined complex hierarchical nanomaterials, which can be potentially used in energy storage and conversion devices.

Laser-ignited frontal polymerization of shape-controllable poly(VI-co-AM) hydrogels based on 3D templates toward adsorption of heavy metal ions

Science.gov (United States)

Fan, Suzhen; Liu, Sisi; Wang, Xiao-Qiao; Wang, Cai-Feng; Chen, Su

2016-06-01

Given the increasing heavy metal pollution issue, fast preparation of polymeric hydrogels with excellent adsorption property toward heavy metal ions is very attractive. In this work, a series of poly( N-vinylimidazole-co-acrylamide) (poly(VI-co-AM)) hydrogels were synthesized via laser-ignited frontal polymerization (LIFP) for the first time. The dependence of frontal velocity and temperature on two factors monomer ratios and initiator concentrations was systematically investigated. Poly(VI-co-AM) hydrogels with any self-supporting shapes can be synthesized by a one-step LIFP in seconds through the application of 3D templates. These shape-persistent hydrogels are pH-responsive and exhibit excellent adsorption/desorption characteristics toward Mn(II), Zn(II), Cd(II), Ni(II), Cu(II) and Co(II) ions, and the adsorption conformed to the pseudo-second-order kinetic model. The reusability of the hydrogels toward mental ions adsorption was further researched, which suggested that the hydrogels can be reused without serious decrease in adsorption capacity. This work might open a promising strategy to facilely prepare shape-controllable hydrogels and expand the application of LIFP.

Generation of 3D nanopatterns with smooth surfaces

International Nuclear Information System (INIS)

Waid, Simon; Wanzenboeck, Heinz D; Gavagnin, Marco; Bertagnolli, Emmerich; Muehlberger, Michael

2014-01-01

Ga implantation into Si and reactive ion etching has been previously identified as candidate techniques for the generation of 3D nanopatterns. However, the structures manufactured using these techniques exhibited impedingly high surface roughness. In this work, we investigate the source of roughness and introduce a new patterning process to solve this issue. The novel patterning process introduces an additional layer absorbing the implanted Ga, thus preventing the clustering of the implanted Ga observed with uncoated Si substrates. This process enables 3D nanopatterning with sub-100 nm lateral resolution in conjunction with smooth height transitions and surface roughness down to 4 nm root mean square. Such patterns are ideally suited for optical applications and enable the manufacturing of nanoimprint lithography templates for low-profile Fresnel lenses. (paper)

Synthesis, characterization, structure and properties of heterobimetallic complexes [CuNi(μ-OAc) (μ-OH) (μ-OH2) (bpy)2] (BF4)2 and [CuNi(bz)3(bpy)2] ClO4 from 2,2‧ bipyridine

Science.gov (United States)

Kurbah, Sunshine D.; Kumar, A.; Syiemlieh, I.; Dey, A. K.; Lal, R. A.

2018-02-01

Heterobimetallic complexes of the composition [CuNi(bpy)2 (μ-OAc) (μ-OH) (μ-OH2)](BF4)2 (1) and [CuNi(bz)3 (bpy)2]ClO4 (2) were synthesized in moderate yield through solid state reaction and have been characterized by elemental analyses, molar conductance, mass spectra, magnetic moment, EPR, UV-Vis, IR spectroscopies and cyclic voltammetry. The ground state in complex (1) is doublet while that in complex (2), the ground state is a mixture of doublet and quartet, respectively. The structure of the complexes has been established by X-ray crystallography. The electron transfer reactions of the complexes have been investigated by cyclic voltammetry.

Shape analysis of corpus callosum in phenylketonuria using a new 3D correspondence algorithm

Science.gov (United States)

He, Qing; Christ, Shawn E.; Karsch, Kevin; Peck, Dawn; Duan, Ye

2010-03-01

Statistical shape analysis of brain structures has gained increasing interest from neuroimaging community because it can precisely locate shape differences between healthy and pathological structures. The most difficult and crucial problem is establishing shape correspondence among individual 3D shapes. This paper proposes a new algorithm for 3D shape correspondence. A set of landmarks are sampled on a template shape, and initial correspondence is established between the template and the target shape based on the similarity of locations and normal directions. The landmarks on the target are then refined by iterative thin plate spline. The algorithm is simple and fast, and no spherical mapping is needed. We apply our method to the statistical shape analysis of the corpus callosum (CC) in phenylketonuria (PKU), and significant local shape differences between the patients and the controls are found in the most anterior and posterior aspects of the corpus callosum.

Perl Template Toolkit

CERN Document Server

Chamberlain, Darren; Cross, David; Torkington, Nathan; Diaz, tatiana Apandi

2004-01-01

Among the many different approaches to "templating" with Perl--such as Embperl, Mason, HTML::Template, and hundreds of other lesser known systems--the Template Toolkit is widely recognized as one of the most versatile. Like other templating systems, the Template Toolkit allows programmers to embed Perl code and custom macros into HTML documents in order to create customized documents on the fly. But unlike the others, the Template Toolkit is as facile at producing HTML as it is at producing XML, PDF, or any other output format. And because it has its own simple templating language, templates

Supramolecular Chemistry of Environmentally Relevant Anions

International Nuclear Information System (INIS)

Bowman-James, Kristin; Moyer, B.A.; Sessler, Jonathan L.

2003-01-01

The goal of this project is the development of highly selective extractants for anions targeting important and timely problems of critical interest to the EMSP mission. In particular, sulfate poses a special problem in cleaning up the Hanford waste tanks in that it interferes with vitrification, but available technologies for sulfate removal are limited. The basic chemical aspects of anion receptor design of functional pH independent systems as well as design of separations strategies for selective and efficient removal of targeted anions have been probed. Key findings include: (1) some of the first synthetic sulfate-selective anion-binding agents; (2) simple, structure-based methods for modifying the intrinsic anion selectivity of a given class of anion receptors; and (3) the first system capable of extracting sulfate from acidic, nitrate-containing aqueous media. Receptor design, structural influences on anion binding affinities, and findings from liquid-liquid extraction studies will be discussed

Parturient hypocalcemia in jersey cows fed alfalfa haylage-based diets with different cation to anion ratios.

Science.gov (United States)

Gaynor, P J; Mueller, F J; Miller, J K; Ramsey, N; Goff, J P; Horst, R L

1989-10-01

Jersey cows were fed three alfalfa haylage-based diets with different cation-anion balances beginning 6 wk preceding third or later calving and ending 24 to 36 h postpartum. Sodium and Cl as percentages of dietary DM were .08 and 1.66 in diet 1 (anionic, 5 cows), .44 and .91 in diet 2 (intermediate, 6 cows), and 1.60 and .34 in diet 3 (cationic, 6 cows). Cation-anion balances were 22, 60, and 126 meq/100 g DM; Ca:P ratios averaged 4:1. Cows fed diet 1 in comparison with cows fed diets 2 or 3 over 6 wk had similar concentrations of Ca, P, and Na but higher concentrations of Mg and K in plasma and higher urinary excretions of Ca and Mg. Concentrations of 1,25-dihydroxyvitamin D 3 d before parturition were higher in cows fed diet 1 than in cows fed diets 2 or 3. Within 36 h after calving, mean concentrations of Ca in plasma (mg/dl, range) of cows fed diets 1 to 3, respectively, were 7 (8.7 to 6.2), 6.5 (7.8 to 3.9), and 6.3 (7.8 to 3.8). Number of cases of clinical milk fever by diet were 0 of 5, 2 of 6, and 1 of 6 cows. Alteration of dietary cation-anion balance by addition of Cl may effectively reduce incidence and severity of parturient hypocalcemia.

Thermophysical properties of 1-hexyl-3-methyl imidazolium based ionic liquids with tetrafluoroborate, hexafluorophosphate and bis(trifluoromethylsulfonyl)imide anions

International Nuclear Information System (INIS)

Muhammad, Ayyaz; Abdul Mutalib, M.I.; Wilfred, C.D.; Murugesan, T.; Shafeeq, Amir

2008-01-01

The thermophysical properties of 1-hexyl-3-methyl imidazolium based hydrophobic room temperature ionic liquids (RTILs); with tetrafluoroborate (BF 4 ), hexafluorophosphate (PF 6 ), and bis(trifluoromethylsulfonyl)imide (Tf 2 N) anions, namely density ρ (298.15 to 348.15) K, dynamic viscosity η (288.2 to 348.2) K, surface tension σ (298.15 to 338) K, and refractive index n D (302.95 to 332.95) K have been measured. The coefficients of thermal expansion α p values were calculated from the experimental density data using an empirical correlation. The thermal stability of all ILs is also investigated at two different heating rates (10 and 20) deg. C . min -1 ) using thermogravimetric analyzer (TGA). The experimental results presented in this study reveal that the choice of anion type shows the most significant effect on the properties of ILs. The chloride and water contents of ILs (as impurities) are also investigated and reported in the present work

Ultrahigh surface area meso/microporous carbon formed with self-template for high-voltage aqueous supercapacitors

Science.gov (United States)

Yang, Jie; Hu, Jiangtao; Zhu, Min; Zhao, Yan; Chen, Haibiao; Pan, Feng

2017-10-01

A new hierarchically porous carbon has been synthesized with self-template of silica phase from a commercial silicone resin by pyrolysis and subsequent NaOH activation. The obtained carbon materials achieve an ultrahigh specific surface area (2896 m2 g-1) with abundant mesopores. The C800 sample demonstrates excellent performance in supercapacitors, with a high capacitance of 322 F g-1 at 0.5 A g-1 and outstanding rate capability (182 F g-1 at 100 A g-1) in a three-electrode system using 6.0 mol L-1 KOH electrolyte. The energy density is improved by widening the voltage window using 1.0 mol L-1 alkali metal nitrate solutions (LiNO3, NaNO3, KNO3) in which the strong solvation of alkali metal cations and nitrate anions effectively reduce the activity of water. In a symmetric supercapacitor, the maximum operating voltage is essentially restricted by the potential of positive electrode and the total capacitance is dominated by the capacitance of the anion at the positive electrode. The symmetric supercapacitors based on C800 deliver a high energy density of 22.4 Wh kg-1 at a power density of 0.23 kW kg-1 in 1.0 mol L-1 LiNO3 with a voltage of 1.8 V and long-term stability with a retention of 89.87% after 10000 cycles.

On the construction of a new stellar classification template library for the LAMOST spectral analysis pipeline

Energy Technology Data Exchange (ETDEWEB)

Wei, Peng; Luo, Ali; Li, Yinbi; Tu, Liangping; Wang, Fengfei; Zhang, Jiannan; Chen, Xiaoyan; Hou, Wen; Kong, Xiao; Wu, Yue; Zuo, Fang; Yi, Zhenping; Zhao, Yongheng; Chen, Jianjun; Du, Bing; Guo, Yanxin; Ren, Juanjuan [Key Laboratory of Optical Astronomy, National Astronomical Observatories, Chinese Academy of Sciences, Beijing 100012 (China); Pan, Jingchang; Jiang, Bin; Liu, Jie, E-mail: lal@nao.cas.cn, E-mail: weipeng@nao.cas.cn [School of Mechanical, Electrical, and Information Engineering, Shandong University, Weihai 264209 (China); and others

2014-05-01

The LAMOST spectral analysis pipeline, called the 1D pipeline, aims to classify and measure the spectra observed in the LAMOST survey. Through this pipeline, the observed stellar spectra are classified into different subclasses by matching with template spectra. Consequently, the performance of the stellar classification greatly depends on the quality of the template spectra. In this paper, we construct a new LAMOST stellar spectral classification template library, which is supposed to improve the precision and credibility of the present LAMOST stellar classification. About one million spectra are selected from LAMOST Data Release One to construct the new stellar templates, and they are gathered in 233 groups by two criteria: (1) pseudo g – r colors obtained by convolving the LAMOST spectra with the Sloan Digital Sky Survey ugriz filter response curve, and (2) the stellar subclass given by the LAMOST pipeline. In each group, the template spectra are constructed using three steps. (1) Outliers are excluded using the Local Outlier Probabilities algorithm, and then the principal component analysis method is applied to the remaining spectra of each group. About 5% of the one million spectra are ruled out as outliers. (2) All remaining spectra are reconstructed using the first principal components of each group. (3) The weighted average spectrum is used as the template spectrum in each group. Using the previous 3 steps, we initially obtain 216 stellar template spectra. We visually inspect all template spectra, and 29 spectra are abandoned due to low spectral quality. Furthermore, the MK classification for the remaining 187 template spectra is manually determined by comparing with 3 template libraries. Meanwhile, 10 template spectra whose subclass is difficult to determine are abandoned. Finally, we obtain a new template library containing 183 LAMOST template spectra with 61 different MK classes by combining it with the current library.

Carbon nanotube-templated assembly of regioregular poly(3-alkylthiophene) in solution

Science.gov (United States)

Zhu, Jiahua; Stevens, Eric; He, Youjun; Hong, Kunlun; Ivanov, Ilia

2016-09-01

Control of structural heterogeneity by rationally encoding of the molecular assemblies is a key enabling design of hierarchical, multifunctional materials of the future. Here we report the strategies to gain such control using solution- based assembly to construct a hybrid nano-assembly and a network hybrid structure of regioregular poly(3- alkylthiophene) - carbon nanotube (P3AT-CNT). The opto-electronic performance of conjugated polymer (P3AT) is defined by the structure of the aggregate in solution and in the solid film. Control of P3AT aggregation would allow formation of broad range of morphologies with very distinct electro-optical. We utilize interactive templating to confine the assembly behavior of conjugated polymers, replacing poorly controlled solution processing approach. Perfect crystalline surface of the single-walled and multi-walled carbon nanotube (SWCNT/MWCNT) acts as a template, seeding P3AT aggregation of the surface of the nanotube. The seed continues directional growth through pi-pi stacking leading to the formation of to well-defined P3AT-CNT morphologies, including comb-like nano-assemblies, super- structures and gel networks. Interconnected, highly-branched network structure of P3AT-CNT hybrids is of particular interest to enable efficient, long-range, balanced charge carrier transport. The structure and opto-electionic function of the intermediate assemblies and networks of P3AT/CNT hybrids are characterized by transmission election microscopy and UV-vis absorption.

Improved electrochemical performance of natural honeycomb templated LiSbO3 as an anode in lithium-ion battery

International Nuclear Information System (INIS)

Kundu, M.; Mahanty, S.; Basu, R.N.

2011-01-01

Highlights: → LiSbO 3 powders are synthesized by using honeycomb from natural beehive as template. → Agglomeration-free morphology with discrete cubic shaped 40-80 nm particles. → Electrochemically active anode in lithium-ion coin cells. → Improved capacity retention and rate performance in templated LiSbO 3 . - Abstract: LiSbO 3 has been synthesized by wet-chemical route using natural honeycomb as template, followed by thermal treatment at 850 deg. C. X-ray powder diffraction (XRD) confirms a single phase material having an orthorhombic crystal structure with lattice parameters of a = 4.912 A, b = 8.679 A and c = 5.089 A. Field emission scanning electron microscopy (FESEM) revealed that while conventional LiSbO 3 synthesized without using any template (C-LiSbO 3 ) consists of softly agglomerated clusters of bar-shaped multifaceted micrometer-sized grains (0.5-4.0 μm long and 0.5-1.0 μm wide), templated LiSbO 3 (T-LiSbO 3 ) consists of an agglomeration-free morphology with discrete cubic shaped particles of sizes 40-80 nm. Electrochemical investigation in 2032 type coin cells vs Li/Li + shows that Li insertion in LiSbO 3 takes place at 0.78 V while Li extraction occurs in two stages at 1.1 and 1.4 V with initial capacities of 178 and 196 mAh g -1 for C-LiSbO 3 and T-LiSbO 3 respectively. While C-LiSbO 3 shows a drastic capacity fading retaining only 28% of initial capacity after 100 cycles, T-LiSbO 3 retains ∼48% of the initial capacity due to the faceted morphology of the nanoparticles.

Effect of anionic surfactant concentration on the variable range hopping conduction in polypyrrole nanoparticles

International Nuclear Information System (INIS)

Rawal, Ishpal; Kaur, Amarjeet

2014-01-01

The mechanism of charge transport in polypyrrole (PPy) nanoparticles prepared with different concentrations (5 to 30 mM) of anionic surfactant (sodium dodecyl sulfate) is reported. Transmission electron microscopy technique confirms the formation of PPy nanoparticles of sizes ∼52 to 28 nm under surfactant directed approach. The room temperature electrical conductivity of the prepared nanoparticles found to increase from 3 to 22 S/cm with surfactant concentration. The temperature dependent activation energy rules out the possibility of band conduction mechanism in the prepared PPy nanoparticles and thus the synthesized nanoparticles are analyzed under variable range hopping (VRH) model for conduction mechanism. The PPy nanoparticles, reduced with liquid ammonia, hold 3D VRH conduction mechanism for the charge transport. However, in the doped samples, some deviation from 3D VRH conduction behavior at higher temperatures (>150 K) has been observed. This may be attributed to the presence of anionic surfactant in these samples. The doping of anionic surfactant causes rise in conducting islands, which may lead to the change in the shape/distribution of density of states governed by Gaussian or exponential type near Fermi level

Effect of anionic surfactant concentration on the variable range hopping conduction in polypyrrole nanoparticles

Science.gov (United States)

Rawal, Ishpal; Kaur, Amarjeet

2014-01-01

The mechanism of charge transport in polypyrrole (PPy) nanoparticles prepared with different concentrations (5 to 30 mM) of anionic surfactant (sodium dodecyl sulfate) is reported. Transmission electron microscopy technique confirms the formation of PPy nanoparticles of sizes ˜52 to 28 nm under surfactant directed approach. The room temperature electrical conductivity of the prepared nanoparticles found to increase from 3 to 22 S/cm with surfactant concentration. The temperature dependent activation energy rules out the possibility of band conduction mechanism in the prepared PPy nanoparticles and thus the synthesized nanoparticles are analyzed under variable range hopping (VRH) model for conduction mechanism. The PPy nanoparticles, reduced with liquid ammonia, hold 3D VRH conduction mechanism for the charge transport. However, in the doped samples, some deviation from 3D VRH conduction behavior at higher temperatures (>150 K) has been observed. This may be attributed to the presence of anionic surfactant in these samples. The doping of anionic surfactant causes rise in conducting islands, which may lead to the change in the shape/distribution of density of states governed by Gaussian or exponential type near Fermi level.

Construction and accuracy assessment of patient-specific biocompatible drill template for cervical anterior transpedicular screw (ATPS insertion: an in vitro study.

Directory of Open Access Journals (Sweden)

Maoqing Fu

Full Text Available BACKGROUND: With the properties of three-column fixation and anterior-approach-only procedure, anterior transpedicular screw (ATPS is ideal for severe multilevel traumatic cervical instabilities. However, the accurate insertion of ATPS remains challenging. Here we constructed a patient-specific biocompatible drill template and evaluated its accuracy in assisting ATPS insertion. METHODS: After ethical approval, 24 formalin-preserved cervical vertebrae (C2-C7 were CT scanned. 3D reconstruction models of cervical vertebra were obtained with 2-mm-diameter virtual pin tracts at the central pedicles. The 3D models were used for rapid prototyping (RP printing. A 2-mm-diameter Kirschner wire was then inserted into the pin tract of the RP model before polymethylmethacrylate was used to construct the patient-specific biocompatible drill template. After removal of the anterior soft tissue, a 2-mm-diameter Kirschner wire was inserted into the cervical pedicle with the assistance of drill template. Cadaveric cervical spines with pin tracts were subsequently scanned using the same CT scanner. A 3D reconstruction was performed of the scanned spines to get 3D models of the vertebrae containing the actual pin tracts. The deviations were calculated between 3D models with virtual and actual pin tracts at the middle point of the cervical pedicle. 3D models of 3.5 mm-diameter screws were used in simulated insertion to grade the screw positions. FINDINGS: The patient-specific biocompatible drill template was constructed to assist ATPS insertion successfully. There were no significant differences between medial/lateral deviations (P = 0.797 or between superior/inferior deviations (P = 0.741. The absolute deviation values were 0.82±0.75 mm and 1.10±0.96 mm in axial and sagittal planes, respectively. In the simulated insertion, the screws in non-critical position were 44/48 (91.7%. CONCLUSIONS: The patient-specific drill template is biocompatible, easy

Tuning Reactivity and Electronic Properties through Ligand Reorganization within a Cerium Heterobimetallic Framework

Energy Technology Data Exchange (ETDEWEB)

Robinson, Jerome R.; Gordon, Zachary; Booth, Corwin H.; Carroll, Patrick J.; Walsh, Patrick J.; Schelter, Eric J.

2014-06-24

Cerium compounds have played vital roles in organic, inorganic, and materials chemistry due to their reversible redox chemistry between trivalent and tetravalent oxidation states. However, attempts to rationally access molecular cerium complexes in both oxidation states have been frustrated by unpredictable reactivity in cerium(III) oxidation chemistry. Such oxidation reactions are limited by steric saturation at the metal ion, which can result in high energy activation barriers for electron transfer. An alternative approach has been realized using a rare earth/alkali metal/1,1'-BINOLate (REMB) heterobimetallic framework, which uses redox-inactive metals within the secondary coordination sphere to control ligand reorganization. The rational syntheses of functionalized cerium(IV) products and a mechanistic examination of the role of ligand reorganization in cerium(III) oxidation are presented.

A multibiometric face recognition fusion framework with template protection

Science.gov (United States)

Chindaro, S.; Deravi, F.; Zhou, Z.; Ng, M. W. R.; Castro Neves, M.; Zhou, X.; Kelkboom, E.

2010-04-01

In this work we present a multibiometric face recognition framework based on combining information from 2D with 3D facial features. The 3D biometrics channel is protected by a privacy enhancing technology, which uses error correcting codes and cryptographic primitives to safeguard the privacy of the users of the biometric system at the same time enabling accurate matching through fusion with 2D. Experiments are conducted to compare the matching performance of such multibiometric systems with the individual biometric channels working alone and with unprotected multibiometric systems. The results show that the proposed hybrid system incorporating template protection, match and in some cases exceed the performance of corresponding unprotected equivalents, in addition to offering the additional privacy protection.

Sodium citrate-assisted anion exchange strategy for construction of Bi2O2CO3/BiOI photocatalysts

International Nuclear Information System (INIS)

Song, Peng-Yuan; Xu, Ming; Zhang, Wei-De

2015-01-01

Highlights: • Heterostructured Bi 2 O 2 CO 3 /BiOI microspheres were prepared via anion exchange. • Sodium citrate-assisted anion exchange for construction of composite photocatalysts. • Bi 2 O 2 CO 3 /BiOI composites show high visible light photocatalytic activity. - Abstract: Bi 2 O 2 CO 3 /BiOI heterojuncted photocatalysts were constructed through a facile partial anion exchange strategy starting from BiOI microspheres and urea with the assistance of sodium citrate. The content of Bi 2 O 2 CO 3 in the catalysts was regulated by modulating the amount of urea as a precursor, which was decomposed to generate CO 3 2− in the hydrothermal process. Citrate anion plays a key role in controlling the morphology and composition of the products. The Bi 2 O 2 CO 3 /BiOI catalysts display much higher photocatalytic activity than pure BiOI and Bi 2 O 2 CO 3 towards the degradation of rhodamine B (RhB) and bisphenol A (BPA). The enhancement of photocatalytic activity of the heterojuncted catalysts is attributed to the formation of p–n junction between p-BiOI and n-Bi 2 O 2 CO 3 , which is favorable for retarding the recombination of photoinduced electron-hole pairs. Moreover, the holes are demonstrated to be the main active species for the degradation of RhB and BPA

Anion concurrence and anion selectivity in the sorption of radionuclides by organotones

International Nuclear Information System (INIS)

Behnsen, Julia G.

2007-01-01

Some long-lived and radiologically important nuclear fission products, such as I-129 (half-life t 1/2 = 1,6 . 10 7 a), Tc-99 (t 1/2 = 2,1 . 10 5 a), and Se-79 (t 1/2 = 6,5 . 10 4 a) are anionic in aqueous environments. This study focuses on the adsorption of such anions to organoclays and the understanding of the selectivity of the process. The organoclays used in this study were prepared from a bentonite (MX-80) and a vermiculite clay, and the cationic surfactants hexadcylpyridium, hexadecyltrimethylammonium, and benzethonium. Surfactant adsorption to the bentonite exceeds the cation exchange capacity of the clay, with the surplus positive charge being balanced by the co-adsorption of chloride. The interlayer distance of the bentonites is increased sufficiently to contain bi- and pseudotrimolecular structures of the surfactants. Adsorption experiments were carried out using the batch technique. Anion adsorption of iodide, perrhenate, selenite, nitrate, and sulphate is mainly due to ion exchange with chloride. As an additional adsorption mechanism, the incorporation of inorganic ion pairs into the interlayer space of the clay is proposed as a result of experiments showing differences in the adsorption levels of sodium and potassium iodide. Anion adsorption results show a clear selectivity of the organoclays, with the affinity sequence being: ReO - 4 > I - > NO - 3 > Cl - > SO 2- 4 > SeO 2- 3 . This sequence corresponds to the sequence of increasing hydration energies of the anions, thus selectivity could be due to the process of minimization of free energy of the system. (orig.)

The gecko visual pigment: the anion hypsochromic effect.

Science.gov (United States)

Crescitelli, F; Karvaly, B

1991-01-01

The 521-pigment in the retina of the Tokay gecko (Gekko gekko) readily responds to particular physical and chemical changes in its environment. When solubilized in chloride deficient state the addition of Class I anions (Cl-, Br-) induces a bathochromic shift of the absorption spectrum. Class II anions (NO3-, IO3-, N3-, OCN-, SCN-, SeCN-, N(CN)2-), which exhibit ambidental properties, cause an hypsochromic shift. Class III anions (F-, I-, NO2-, CN-, AsO3-, SO2(4-), S2O2(3-) have no spectral effect on the 521-pigment. Cations appear to have no influence on the pigment absorption and Class I anions prevent or reverse the hypsochromic shift caused by Class II anions. It is suggested that the spectral displacements reflect specific changes in the opsin conformation, which alter the immediate (dipolar) environment of the retinal chromophore. The protein conformation seems to promote excited-state processes most in the native 521-pigment state and least in the presence of Class II anions. This in turn suggests that the photosensitivity of the 521-pigment is controlled by the excited rather than by the ground-state properties of the pigment.

Electromechanical behavior of [001]-textured Pb(Mg1/3Nb2/3)O3-PbTiO3 ceramics

Science.gov (United States)

Yan, Yongke; Wang, Yu. U.; Priya, Shashank

2012-05-01

[001]-textured Pb(Mg1/3Nb2/3)O3-PbTiO3 (PMN-PT) ceramics were synthesized by using templated grain growth method. Significantly high [001] texture degree corresponding to 0.98 Lotgering factor was achieved at 1 vol. % BaTiO3 template. Electromechanical properties for [001]-textured PMN-PT ceramics with 1 vol. % BaTiO3 were found to be d33 = 1000 pC/N, d31 = 371 pC/N, ɛr = 2591, and tanδ = ˜0.6%. Elastoelectric composite based modeling results showed that higher volume fraction of template reduces the overall dielectric constant and thus has adverse effect on the piezoelectric response. Clamping effect was modeled by deriving the changes in free energy as a function of applied electric field and microstructural boundary condition.

Carbon nanotube based 3-D matrix for enabling three-dimensional nano-magneto-electronics [corrected].

Directory of Open Access Journals (Sweden)

Jeongmin Hong

Full Text Available This letter describes the use of vertically aligned carbon nanotubes (CNT-based arrays with estimated 2-nm thick cobalt (Co nanoparticles deposited inside individual tubes to unravel the possibility of using the unique templates for ultra-high-density low-energy 3-D nano-magneto-electronic devices. The presence of oriented 2-nm thick Co layers within individual nanotubes in the CNT-based 3-D matrix is confirmed through VSM measurements as well as an energy-dispersive X-ray spectroscopy (EDS.

Physical controls on directed virus assembly at nanoscale chemical templates

International Nuclear Information System (INIS)

Cheung, C L; Chung, S; Chatterji, A; Lin, T; Johnson, J E; Hok, S; Perkins, J; De Yoreo, J

2006-01-01

Viruses are attractive building blocks for nanoscale heterostructures, but little is understood about the physical principles governing their directed assembly. In-situ force microscopy was used to investigate organization of Cowpea Mosaic Virus engineered to bind specifically and reversibly at nanoscale chemical templates with sub-30nm features. Morphological evolution and assembly kinetics were measured as virus flux and inter-viral potential were varied. The resulting morphologies were similar to those of atomic-scale epitaxial systems, but the underlying thermodynamics was analogous to that of colloidal systems in confined geometries. The 1D templates biased the location of initial cluster formation, introduced asymmetric sticking probabilities, and drove 1D and 2D condensation at subcritical volume fractions. The growth kinetics followed a t 1/2 law controlled by the slow diffusion of viruses. The lateral expansion of virus clusters that initially form on the 1D templates following introduction of polyethylene glycol (PEG) into the solution suggests a significant role for weak interaction

Creating molecular macrocycles for anion recognition

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Amar H. Flood

2016-03-01

Full Text Available The creation and functionality of new classes of macrocycles that are shape persistent and can bind anions is described. The genesis of triazolophane macrocycles emerges out of activity surrounding 1,2,3-triazoles made using click chemistry; and the same triazoles are responsible for anion capture. Mistakes made and lessons learnt in anion recognition provide deeper understanding that, together with theory, now provides for computer-aided receptor design. The lessons are acted upon in the creation of two new macrocycles. First, cyanostars are larger and like to capture large anions. Second is tricarb, which also favors large anions but shows a propensity to self-assemble in an orderly and stable manner, laying a foundation for future designs of hierarchical nanostructures.

Molecular structure design and soft template synthesis of aza-, oxaaza- and thiaazamacrocyclic metal chelates in the gelatin matrix

OpenAIRE

Oleg V. Mikhailov

2017-01-01

The data about of soft template synthesis proceeding in gelatin matrices in [3d-element M(II) ion – (N,S)- or (N,O,S)-ambidentate ligson – mono- or dicarbonyl ligson] systems, have been considered and discussed. The chemical nature of the final products of template synthesis formed under these specific conditions, has been compared with the chemical nature of the final products formed by template synthesis in solutions. It has been noted that in many cases, the nature and chemical composition...

Hierarchical meso/macro-porous carbon fabricated from dual MgO templates for direct electron transfer enzymatic electrodes

Science.gov (United States)

Funabashi, Hiroto; Takeuchi, Satoshi; Tsujimura, Seiya

2017-03-01

We designed a three-dimensional (3D) hierarchical pore structure to improve the current production efficiency and stability of direct electron transfer-type biocathodes. The 3D hierarchical electrode structure was fabricated using a MgO-templated porous carbon framework produced from two MgO templates with sizes of 40 and 150 nm. The results revealed that the optimal pore composition for a bilirubin oxidase-catalysed oxygen reduction cathode was a mixture of 33% macropores and 67% mesopores (MgOC33). The macropores improve mass transfer inside the carbon material, and the mesopores improve the electron transfer efficiency of the enzyme by surrounding the enzyme with carbon.

Diffusion and retention of organic anions in Callovian-Oxfordian clay rock

International Nuclear Information System (INIS)

Rasamimanana, Sabrina

2016-01-01

The Callovo-Oxfordian mud-stone (CO_x) is studied as a possible host rock for a deep disposal of radioactive waste (Cigeo project). Indeed, besides being very weakly permeable, it presents a high content of clayey minerals, capable of retaining radionuclides under cationic form and to delay strongly their transport. Nevertheless, some waste packages may release a significant amount of organic molecules, capable of complexing these radionuclides and drastically increase their mobility. So, the objective of this work was to better understand the diffusive behavior of several organic molecules of interest in this mudstone, by investigating at first their affinity with the host rock. The retention of organic molecules under anionic form (acetate, phthalate, adipate, benzoate, and citrate) was quantified on to the dispersed CO_x mudstone using adsorption/desorption batch experiments. Experiments on de-carbonated rock and clay fraction only (≤ 2μm) were also performed to identify solid phases and chemical functions responsible for the retention. a correlation of the intensity of retention, R_d, was pointed out whit the dipole moment μ(Orga.), providing a qualitative estimate of retention capacity for polar hydrophilic organic molecules. So, phthalate, slightly polar, displays a reversible retention (R_d ≅1,6 L.kg"-"1), mainly on clayey phases. Citrate, very polar and strongly adsorbed (R_d ≅ 40 L.kg"-"1), displays a persistent desorption hysteresis and an affinity to different solid phases (clayey minerals and minor oxides). Lastly, acetate, adipate and benzoate, weakly polar, display a lower affinity with rock (R_d ≤ 0,2 L.kg"-"1). The diffusive behavior in compact rock of these organic anions was then studied. The effective diffusion coefficient and retardation factor values were quantified. The low diffusivity, [D_e/D_0](Organic Anions) ≅ 0,1 a0,25 * [D_e/D_0](Water) evidences an effect of anionic exclusion, with a same intensity as that observed for

BF2 complex of fluorinated dipyrrolyldiketone: a new class of efficient receptor for acetate anions.

Science.gov (United States)

Maeda, Hiromitsu; Ito, Yoshihiro

2006-10-02

The beta-fluorinated derivative (2b) of the 1,3-dipyrrolyl-1,3-propanedione BF2 complex has been prepared from 3,4-difluoropyrrole and malonyl chloride, followed by treatment with BF3.OEt2. Despite the simple, acyclic, and neutral structure, 2b exhibits efficient 1:1 binding for anions in CH2Cl2 using the bridging CH and pyrrole NH as interaction sites. The binding constant (Ka) of 2b for acetate (CH3CO(2-)), associating more effectively than anions such as F-, Cl-, Br-, H2PO(4-), and HSO(4-), is estimated to be 9.6 x 10(5) M(-1), approximately 9 times larger than that of the beta-H derivative 2a (1.1 x 10(5) M(-1)). The UV-vis and fluorescence spectral changes of 2b elucidate the effective recognition of an amino acid, such as phenylalanine, in the anionic form; this is also supported by CD spectral changes with mirror images by L- and D-isomers. Furthermore, in the solid state, BF2 complex 2b provides Cl- -bridged supramolecular networks and, in sharp contrast, deprotonated "anionic" self-assembled structures by F- binding.

3D TiO2 submicrostructures decorated by silver nanoparticles as SERS substrate for organic pollutants detection and degradation

International Nuclear Information System (INIS)

Chen, Jianjun; Su, Huilan; You, Xueling; Gao, Jing; Lau, Woon Ming; Zhang, Di

2014-01-01

Graphical abstract: - Highlights: • Contrive a multifunctional SERS substrate with 3D sub-micrometer structure and multicomponent. • The blue wing of butterfly (Euploea mulciber) is used as template for Ag/TiO 2 nanocomposites. • The 3D submicrostructures Ag/TiO 2 presents superior SERS effect and photocatalytic activity. • Pave a facile route to prepare multifunctional material by utilizing smart structural designs in nature. - Abstract: The blue wing of butterfly Euploea mulciber is used as a template to generate Ag/TiO 2 nanocomposites. Thereinto, Ag nanoparticles are deposited uniformly onto TiO 2 substrate with three dimensional (3D) submicrometer structures. This unique 3D sub-micrometer structures featured with ridges, ribs and struts can provide a large number of active “hot spots” for enhanced Raman signal. Meanwhile, depositing Ag onto the TiO 2 surface can greatly boost its SERS effect and photocatalytic activity by bringing additional electrons into the molecules and inhibiting electrons–holes recombination. Thus, the as-prepared 3D Ag/TiO 2 submicrostructures can not only offer sensitive and reproducible SERS signals, but also present superior photocatalytic activity, which can be utilized to detect and eliminate organic pollutants

Fluorescence anisotropy of tyrosinate anion using one-, two- and three-photon excitation: tyrosinate anion fluorescence.

Science.gov (United States)

Kierdaszuk, Borys

2013-03-01

We examined the emission spectra and steady-state anisotropy of tyrosinate anion fluorescence with one-photon (250-310 nm), two-photon (570-620 nm) and three-photon (750-930 nm) excitation. Similar emission spectra of the neutral (pH 7.2) and anionic (pH 13) forms of N-acetyl-L-tyrosinamide (NATyrA) (pKa 10.6) were observed for all modes of excitation, with the maxima at 302 and 352 nm, respectively. Two-photon excitation (2PE) and three-photon excitation (3PE) spectra of the anionic form were the same as that for one-photon excitation (1PE). In contrast, 2PE spectrum from the neutral form showed ~30-nm shift to shorter wavelengths relative to 1PE spectrum (λmax 275 nm) at two-photon energy (550 nm), the latter being overlapped with 3PE spectrum, both at two-photon energy (550 nm). Two-photon cross-sections for NATyrA anion at 565-580 nm were 10 % of that for N-acetyl-L-tryptophanamide (NATrpA), and increased to 90 % at 610 nm, while for the neutral form of NATyrA decreased from 2 % of that for NATrpA at 570 nm to near zero at 585 nm. Surprisingly, the fundamental anisotropy of NATyrA anion in vitrified solution at -60 °C was ~0.05 for 2PE at 610 nm as compared to near 0.3 for 1PE at 305 nm, and wavelength-dependence appears to be a basic feature of its anisotropy. In contrast, the 3PE anisotropy at 900 nm was about 0.5, and 3PE and 1PE anisotropy values appear to be related by the cos(6) θ to cos(2) θ photoselection factor (approx. 10/6) independently of excitation wavelength. Attention is drawn to the possible effect of tyrosinate anions in proteins on their multi-photon induced fluorescence emission and excitation spectra as well as excitation anisotropy spectra.

Anion Binding Studies on Receptors Derived from the Indolo[2,3-a]carbazole Scaffold Having Different Binding Cavity Sizes

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Guzmán Sánchez

2014-07-01

Full Text Available The indolo[2,3-a]carbazole scaffold is a fused polyheteroaromatic system bearing two NH groups which suitably converge as hydrogen bond donor sites for the recognition of anions. A simple derivatisation of the indolocarbazole system at positions 1 and 10 with different functional groups, namely alcohols and amides, has contributed to modulate the anion binding selectivity and sensibility. A particularly good response has been obtained for the benzoate anion.

Glial and Neuronal Glutamate Transporters Differ in the Na+ Requirements for Activation of the Substrate-Independent Anion Conductance

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Christopher B. Divito

2017-05-01

Full Text Available Excitatory amino acid transporters (EAATs are secondary active transporters of L-glutamate and L- or D-aspartate. These carriers also mediate a thermodynamically uncoupled anion conductance that is gated by Na+ and substrate binding. The activation of the anion channel by binding of Na+ alone, however, has only been demonstrated for mammalian EAAC1 (EAAT3 and EAAT4. To date, no difference has been observed for the substrate dependence of anion channel gating between the glial, EAAT1 and EAAT2, and the neuronal isoforms EAAT3, EAAT4 and EAAT5. Here we describe a difference in the Na+-dependence of anion channel gating between glial and neuronal isoforms. Chloride flux through transporters without glutamate binding has previously been described as substrate-independent or “leak” channel activity. Choline or N-methyl-D-glucamine replacement of external Na+ ions significantly reduced or abolished substrate-independent EAAT channel activity in EAAT3 and EAAT4 yet has no effect on EAAT1 or EAAT2. The interaction of Na+ with the neuronal carrier isoforms was concentration dependent, consistent with previous data. The presence of substrate and Na+-independent open states in the glial EAAT isoforms is a novel finding in the field of EAAT function. Our results reveal an important divergence in anion channel function between glial and neuronal glutamate transporters and highlight new potential roles for the EAAT-associated anion channel activity based on transporter expression and localization in the central nervous system.

A general synthesis strategy for the multifunctional 3D polypyrrole foam of thin 2D nanosheets

Science.gov (United States)

Xue, Jiangli; Mo, Maosong; Liu, Zhuming; Ye, Dapeng; Cheng, Zhihua; Xu, Tong; Qu, Liangti

2018-05-01

A 3D macroporous conductive polymer foam of thin 2D polypyrrole (PPy) nanosheets is developed by adopting a novel intercalation of guest (monomer Py) between the layers of the lamellar host (3D vanadium oxide foam) template-replication strategy. The 3D PPy foam of thin 2D nanosheets exhibits diverse functions including reversible compressibility, shape memory, absorption/adsorption and mechanically deformable supercapacitor characteristics. The as-prepared 3D PPy foam of thin nanosheets is highly light weight with a density of 12 mg·cm-3 which can bear the large compressive strain up to 80% whether in wet or dry states; and can absorb organic solutions or extract dye molecules fast and efficiently. In particular, the PPy nanosheet-based foamas a mechanically deformable electrode material for supercapacitors exhibits high specific capacitance of 70 F·g-1 at a fast charge-discharge rate of 50 mA·g-1, superior to that of any other typical pure PPy-based capacitor. We envision that the strategy presented here should be applicable to fabrication of a wide variety of organic polymer foams and hydrogels of low-dimensional nanostructures and even inorganic foams and hydrogels of low-dimensional nanostructures, and thus allow for exploration of their advanced physical and chemical properties.

Low oxidation state aluminum-containing cluster anions: Cp{sup ∗}Al{sub n}H{sup −}, n = 1–3

Energy Technology Data Exchange (ETDEWEB)

Zhang, Xinxing; Ganteför, Gerd; Bowen, Kit, E-mail: AKandalam@wcupa.edu, E-mail: kbowen@jhu.edu [Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218 (United States); Eichhorn, Bryan [Department of Chemistry, University of Maryland, College Park, Maryland 20742 (United States); Mayo, Dennis [EOD Technology Division, Naval Surface Warfare Center, Indian Head, Maryland 20640 (United States); Sawyer, William H.; Gill, Ann F.; Kandalam, Anil K., E-mail: AKandalam@wcupa.edu, E-mail: kbowen@jhu.edu [Department of Physics, West Chester University of PA, West Chester, Pennsylvania 19383 (United States); Schnöckel, Hansgeorg [Institute of Inorganic Chemistry, Karlsruhe Institute of Technology, D-76131 Karlsruhe (Germany)

2016-08-21

Three new, low oxidation state, aluminum-containing cluster anions, Cp*Al{sub n}H{sup −}, n = 1–3, were prepared via reactions between aluminum hydride cluster anions, Al{sub n}H{sub m}{sup −}, and Cp*H ligands. These were characterized by mass spectrometry, anion photoelectron spectroscopy, and density functional theory based calculations. Agreement between the experimentally and theoretically determined vertical detachment energies and adiabatic detachment energies validated the computed geometrical structures. Reactions between aluminum hydride cluster anions and ligands provide a new avenue for discovering low oxidation state, ligated aluminum clusters.

Application of computer-aided design osteotomy template for treatment of cubitus varus deformity in teenagers: a pilot study.

Science.gov (United States)

Zhang, Yuan Z; Lu, Sheng; Chen, Bin; Zhao, Jian M; Liu, Rui; Pei, Guo X

2011-01-01

Treatment of cubitus varus deformity from a malunited fracture is a challenge. Anatomically accurate correction is the key to obtaining good functional outcomes after corrective osteotomy. The aim of this study was to attempt to increase the accuracy of treatment by use of 3-dimensional (3D) computer-aided design. We describe a novel method for ensuring an accurate osteotomy method in the treatment of cubitus varus deformity in teenagers by means of 3D reconstruction and reverse engineering. Between January 2006 and May 2008, 12 male and 6 female patients with cubitus varus deformities underwent scanning with spiral computed tomography (CT) preoperatively. The mean age was 15.7 years, ranging from 13 to 19 years. Three-dimensional CT image data of the affected and contralateral normal bones of cubitus were transferred to a computer workstation. Three-dimensional models of cubitus were reconstructed by use of MIMICS software. The 3D models were then processed by Imageware software. An osteotomy template that best fitted the angle and range of osteotomy was "reversely" built from the 3D model. These templates were manufactured by a rapid prototyping machine. The osteotomy templates guide the osteotomy of cubitus. An accurate angle of osteotomy was confirmed by postoperative radiography. After 12 to 24 months' follow-up, the mean postoperative carrying angle in 18 patients with cubitus varus deformity was 7.3° (range, 5° to 11°), with a mean correction of 21.9° (range, 12° to 41°). The patient-specific template technique is easy to use, can simplify the surgical act, and generates highly accurate osteotomy in cubitus varus deformity in teenagers. Copyright © 2011 Journal of Shoulder and Elbow Surgery Board of Trustees. Published by Mosby, Inc. All rights reserved.

Simultaneous 3D–2D image registration and C-arm calibration: Application to endovascular image-guided interventions

Energy Technology Data Exchange (ETDEWEB)

Mitrović, Uroš [Faculty of Electrical Engineering, University of Ljubljana, Tržaška 25, Ljubljana 1000, Slovenia and Cosylab, Control System Laboratory, Teslova ulica 30, Ljubljana 1000 (Slovenia); Pernuš, Franjo [Faculty of Electrical Engineering, University of Ljubljana, Tržaška 25, Ljubljana 1000 (Slovenia); Likar, Boštjan; Špiclin, Žiga, E-mail: ziga.spiclin@fe.uni-lj.si [Faculty of Electrical Engineering, University of Ljubljana, Tržaška 25, Ljubljana 1000, Slovenia and Sensum, Computer Vision Systems, Tehnološki Park 21, Ljubljana 1000 (Slovenia)

2015-11-15

Purpose: Three-dimensional to two-dimensional (3D–2D) image registration is a key to fusion and simultaneous visualization of valuable information contained in 3D pre-interventional and 2D intra-interventional images with the final goal of image guidance of a procedure. In this paper, the authors focus on 3D–2D image registration within the context of intracranial endovascular image-guided interventions (EIGIs), where the 3D and 2D images are generally acquired with the same C-arm system. The accuracy and robustness of any 3D–2D registration method, to be used in a clinical setting, is influenced by (1) the method itself, (2) uncertainty of initial pose of the 3D image from which registration starts, (3) uncertainty of C-arm’s geometry and pose, and (4) the number of 2D intra-interventional images used for registration, which is generally one and at most two. The study of these influences requires rigorous and objective validation of any 3D–2D registration method against a highly accurate reference or “gold standard” registration, performed on clinical image datasets acquired in the context of the intervention. Methods: The registration process is split into two sequential, i.e., initial and final, registration stages. The initial stage is either machine-based or template matching. The latter aims to reduce possibly large in-plane translation errors by matching a projection of the 3D vessel model and 2D image. In the final registration stage, four state-of-the-art intrinsic image-based 3D–2D registration methods, which involve simultaneous refinement of rigid-body and C-arm parameters, are evaluated. For objective validation, the authors acquired an image database of 15 patients undergoing cerebral EIGI, for which accurate gold standard registrations were established by fiducial marker coregistration. Results: Based on target registration error, the obtained success rates of 3D to a single 2D image registration after initial machine-based and

Ectopic expression of the erythrocyte band 3 anion exchange protein, using a new avian retrovirus vector

DEFF Research Database (Denmark)

Fuerstenberg, S; Beug, H; Introna, M

1990-01-01

into protein. Using the Escherichia coli beta-galactosidase gene cloned into the vector as a test construct, expression of enzyme activity could be detected in 90 to 95% of transfected target cells and in 80 to 85% of subsequently infected cells. In addition, a cDNA encoding the avian erythrocyte band 3 anion...... exchange protein has been expressed from the vector in both chicken embryo fibroblasts and QT6 cells and appears to function as an active, plasma membrane-based anion transporter. The ectopic expression of band 3 protein provides a visual marker for vector function in these cells....

3D printing in orthognathic surgery − A literature review

Directory of Open Access Journals (Sweden)

Hsiu-Hsia Lin

2018-07-01

Full Text Available With the recent advances in three-dimensional (3D imaging, computer-assisted surgical planning and simulation are now regularly used for analysis of craniofacial structures and improved prediction of surgical outcomes in orthognathic surgery. A variety of patient-specific surgical guides and devices have been designed and manufactured using 3D printing technology, which rapidly gained widespread popularity to improve the outcomes. The article presents an overview of 3D printing technology for state-of-the-art application in orthognathic surgery and discusses the impacts on treatment feasibility and patient outcome. The current available literature regarding the use of 3D printing methods in orthognathic surgery including 3D computer-aided design/computer-aided manufacturing, rapid prototyping, additive manufacturing, 3D printing, 3D printed models, surgical occlusal splints, custom-made guides, templates and fixation plates is reviewed. A Medline, PubMed, ProQuest and ScienceDirect search was performed to find relevant articles over the past 10 years. A total of 318 articles were found, out of which 69 were publications addressing the topic of this study. An additional 9 hand-searched articles were added. From the review, we can conclude that the use of 3D printing methods in orthognathic surgery provide the benefit of optimal functional and aesthetic results, patient satisfaction, and precise translation of the treatment plan. Keywords: Orthognathic surgery, 3D printing, Computer-aided design, Computer-aided manufacturing, Rapid prototyping, Additive manufacturing

Development of 3D statistical mandible models for cephalometric measurements

International Nuclear Information System (INIS)

Kim, Sung Goo; Yi, Won Jin; Hwang, Soon Jung; Choi, Soon Chul; Lee, Sam Sun; Heo, Min Suk; Huh, Kyung Hoe; Kim, Tae Il; Hong, Helen; Yoo, Ji Hyun

2012-01-01

The aim of this study was to provide sex-matched three-dimensional (3D) statistical shape models of the mandible, which would provide cephalometric parameters for 3D treatment planning and cephalometric measurements in orthognathic surgery. The subjects used to create the 3D shape models of the mandible included 23 males and 23 females. The mandibles were segmented semi-automatically from 3D facial CT images. Each individual mandible shape was reconstructed as a 3D surface model, which was parameterized to establish correspondence between different individual surfaces. The principal component analysis (PCA) applied to all mandible shapes produced a mean model and characteristic models of variation. The cephalometric parameters were measured directly from the mean models to evaluate the 3D shape models. The means of the measured parameters were compared with those from other conventional studies. The male and female 3D statistical mean models were developed from 23 individual mandibles, respectively. The male and female characteristic shapes of variation produced by PCA showed a large variability included in the individual mandibles. The cephalometric measurements from the developed models were very close to those from some conventional studies. We described the construction of 3D mandibular shape models and presented the application of the 3D mandibular template in cephalometric measurements. Optimal reference models determined from variations produced by PCA could be used for craniofacial patients with various types of skeletal shape.

Development of 3D statistical mandible models for cephalometric measurements

Energy Technology Data Exchange (ETDEWEB)

Kim, Sung Goo; Yi, Won Jin; Hwang, Soon Jung; Choi, Soon Chul; Lee, Sam Sun; Heo, Min Suk; Huh, Kyung Hoe; Kim, Tae Il [School of Dentistry, Seoul National University, Seoul (Korea, Republic of); Hong, Helen; Yoo, Ji Hyun [Division of Multimedia Engineering, Seoul Women' s University, Seoul (Korea, Republic of)

2012-09-15

The aim of this study was to provide sex-matched three-dimensional (3D) statistical shape models of the mandible, which would provide cephalometric parameters for 3D treatment planning and cephalometric measurements in orthognathic surgery. The subjects used to create the 3D shape models of the mandible included 23 males and 23 females. The mandibles were segmented semi-automatically from 3D facial CT images. Each individual mandible shape was reconstructed as a 3D surface model, which was parameterized to establish correspondence between different individual surfaces. The principal component analysis (PCA) applied to all mandible shapes produced a mean model and characteristic models of variation. The cephalometric parameters were measured directly from the mean models to evaluate the 3D shape models. The means of the measured parameters were compared with those from other conventional studies. The male and female 3D statistical mean models were developed from 23 individual mandibles, respectively. The male and female characteristic shapes of variation produced by PCA showed a large variability included in the individual mandibles. The cephalometric measurements from the developed models were very close to those from some conventional studies. We described the construction of 3D mandibular shape models and presented the application of the 3D mandibular template in cephalometric measurements. Optimal reference models determined from variations produced by PCA could be used for craniofacial patients with various types of skeletal shape.

Dehydroabiethylamine acetate as metal-containing anion precipitant

International Nuclear Information System (INIS)

Skrylev, L.D.; Borisov, V.A.

1979-01-01

The precipitation is studied of vanadate, tungstate-, molybdate- and chromate-ions by dehydroabiethylamine acetate. The degree of precipitation of metal-bearing anions is a function of the anion and of pH of the treated solutions. There exists a predetermined value of pH for each anion, at which the content of metal-bearing anion in the ultra-filtrate is at a minimum. For vanadate-ions, this pH is 5.0; for tungstate-ions, 3.0; for molybdate-ions, 4.0; for chrommate-ions, 8.0. The heats of solution of methavanadate, paratungstate, paramolybdate and dehydroabiethylamine chromate, calculated in accordance with the Vant-Hoff equation, range between 3.5 and 8.3 kJ/mole; free energy varies between 45.8 and 137.5 kJ/mole; and entropy varies between 110 and 371 J/degree mole

New iodocuprates(I) with N-heterocyclic molecules as the cations

Energy Technology Data Exchange (ETDEWEB)

Zhao, Jin-Jing [College of Chemistry and State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, Jilin University, Changchun, Jilin 130023 (China); Zhang, Xiao [State Key Lab of Urban Water Resource and Environment (SKLUWRE) and Academy of Fundamental and Interdisciplinary Science, Harbin Institute of Technology, Harbin, Heilongjiang 150080 (China); Wang, Yan-Ning; Jia, Hong-Li [College of Chemistry and State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, Jilin University, Changchun, Jilin 130023 (China); Yu, Jie-Hui, E-mail: jhyu@jlu.edu.cn [College of Chemistry and State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, Jilin University, Changchun, Jilin 130023 (China); Xu, Ji-Qing, E-mail: xjq@mail.jlu.edu.cn [College of Chemistry and State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, Jilin University, Changchun, Jilin 130023 (China)

2013-11-15

Under the hydrothermal conditions, the reactions between CuI, KI and bp/bpp (bp=4,4′-bipiperidine, bpp=1,3-bis(4-piperidyl)propane) in an acidic alcohol solution produced three new organically templated iodocuprates(I) as [H{sub 2}bp]{sub 2}[Cu{sub 2}I{sub 6}] 1, [tmbp][Cu{sub 2}I{sub 4}] 2 and [tmbpp] 2 [Cu{sub 4}I{sub 8}]·2H{sub 2}O 3 (tmbp{sup 2+}=N,N,N′,N′-tetramethyl-4,4′-bipiperidinium; tmbpp{sup 2+}=N,N,N′,N′-tetramethyl-1,3-bis(4-piperidyl)propane dication). X-ray analysis revealed that (i) tmbp{sup 2+} and tmbpp{sup 2+} in compounds 2 and 3 originated from the complete N-alklation of bp/bpp with CH{sub 3}OH; (ii) templated by H{sub 2}bp{sup 2+}, the inorganic anion [Cu{sub 2}I{sub 6}]{sup 2−} of 1 possesses a dinuclear structure, whereas templated by tmbp{sup 2+}, the inorganic anion [Cu{sub 2}I{sub 4}]{sup 2−} of 2 exhibits a one-dimensional (1D) chain structure; (iii) templated by tmbpp{sup 2+}, the inorganic anion [Cu{sub 4}I{sub 8}]{sup 4−} of 3 shows a cubane-like structure modified by four terminal I{sup −} ions. The photoluminescence analysis indicates that compounds 1 and 2 emit blue light, while compound 3 emits green light. - Graphical abstract: By employing hydrothermal in situ N-alkylation of bp/bpp with CH{sub 3}OH, three new organically templated iodocuprates(I) were obtained. Display Omitted - Highlights: • Three new organically templated iodocuprates(I) were reported. • Cations tmbp{sup 2+} and tmbpp{sup 2+} originated from in situ alkylation of bp/bpp with CH{sub 3}OH. • H{sup +} and I{sup −} play a key role in alkylation of bp/bpp with CH{sub 3}OH. • Photoluminescence emission for iodocuprates(I) is related to Cu···Cu interaction.

Probing electron density of H-bonding between cation-anion of imidazolium-based ionic liquids with different anions by vibrational spectroscopy.

Science.gov (United States)

Gao, Yan; Zhang, Liqun; Wang, Yong; Li, Haoran

2010-03-04

Attenuated total reflection infrared spectroscopy and density functional theory calculation have been employed to study the spectral properties of imidazolium-based ionic liquids (ILs) with different anions. ILs based on 1-butyl-3-methylimidazolium cation with different anions, OH(-), CF(3)CO(2)(-), HSO(4)(-), H(2)PO(4)(-), Cl(-), PF(6)(-), and BF(4)(-), are investigated in the present work. It has been shown that the C(2)-H stretching vibration of the imidazolium ring is closely related to the electron density of H-bonding between the two closest cations and anions for pure ILs. The electron density of H-bonding between cation and anion with different anions decreases in the order [OH](-) > [H(2)PO(4)](-) > [HSO(4)](-) > [CF(3)CO(2)](-) > [Cl](-) > [BF(4)](-) > [PF(6)](-). For aqueous ILs, with increasing water content, the aromatic C-H stretching vibration of the imidazolium cation showed systematic blue-shifts. Especially for BmimOH, the nu(C(2))(-H) undergoes a drastic blue-shift by 58 cm(-1), suggesting that the formation of the strong hydrogen bonds O-H...O may greatly weaken the electron density of H-bonding between the cation and anion of ILs.

Synthesis and structure of a 2D → 3D framework with coexistence of hydrogen bonds and polythreading character

Energy Technology Data Exchange (ETDEWEB)

Zhang, Ming-Dao, E-mail: matchlessjimmy@163.com; Zhuang, Qi-Fan; Xu, Jing; Cao, Hui, E-mail: yccaoh@hotmail.com [Nanjing University of Information Science & Technology, Jiangsu Key Laboratory of Atmospheric Environment Monitoring and Pollution Control, Collaborative Innovation Center for Atmospheric Environment & Equipment Technology, School of Environmental Science and Engineering (China)

2015-12-15

The title complex, ([Co(BPPA)(5-OH-bdc)] · (H{sub 2}O)){sub n} was prepared under hydrothermal conditions based on two ligands, namely, bis(4-(pyridin-4-yl)phenyl)amine (BPPA) and 5-hydroxyisophthalic acid (5-OH-H{sub 2}bdc). 5-OH-bdc{sup 2–} anions coordinated to Co atoms to give layers in crystal. BPPA ligands coordinate to Co atoms and thread into the adjacent layers. There are hydrogen bonds between adjacent layers, giving rise to a 2D → 3D framework.

Synthesis and Pharmacology of α/β(3)-Peptides Based on the Melanocortin Agonist Ac-His-dPhe-Arg-Trp-NH2 Sequence.

Science.gov (United States)

Singh, Anamika; Tala, Srinivasa R; Flores, Viktor; Freeman, Katie; Haskell-Luevano, Carrie

2015-05-14

The melanocortin-3 and -4 receptors are expressed in the brain and play key roles in regulating feeding behavior, metabolism, and energy homeostasis. In the present study, incorporation of β(3)-amino acids into a melanocortin tetrapeptide template was investigated. Four linear α/β(3)-hybrid tetrapeptides were designed with the modifications at the Phe, Arg, and Trp residues in the agonist sequence Ac-His-dPhe-Arg-Trp-NH2. The most potent mouse melanocortin-4 receptor (mMC4R) agonist, Ac-His-dPhe-Arg-β(3)hTrp-NH2 (8) showed 35-fold selectivity versus the mMC3R. The study presented here has identified a new template with heterogeneous backbone for designing potent and selective melanocortin receptor ligands.

Synthesis and Pharmacology of α/β3-Peptides Based on the Melanocortin Agonist Ac-His-dPhe-Arg-Trp-NH2 Sequence

Science.gov (United States)

2015-01-01

The melanocortin-3 and -4 receptors are expressed in the brain and play key roles in regulating feeding behavior, metabolism, and energy homeostasis. In the present study, incorporation of β3-amino acids into a melanocortin tetrapeptide template was investigated. Four linear α/β3-hybrid tetrapeptides were designed with the modifications at the Phe, Arg, and Trp residues in the agonist sequence Ac-His-dPhe-Arg-Trp-NH2. The most potent mouse melanocortin-4 receptor (mMC4R) agonist, Ac-His-dPhe-Arg-β3hTrp-NH2 (8) showed 35-fold selectivity versus the mMC3R. The study presented here has identified a new template with heterogeneous backbone for designing potent and selective melanocortin receptor ligands. PMID:26005535

Preparation of Three-Dimensional Graphene Foams Using Powder Metallurgy Templates.

Science.gov (United States)

Sha, Junwei; Gao, Caitian; Lee, Seoung-Ki; Li, Yilun; Zhao, Naiqin; Tour, James M

2016-01-26

A simple and scalable method which combines traditional powder metallurgy and chemical vapor deposition is developed for the synthesis of mesoporous free-standing 3D graphene foams. The powder metallurgy templates for 3D graphene foams (PMT-GFs) consist of particle-like carbon shells which are connected by multilayered graphene that shows high specific surface area (1080 m(2) g(-1)), good crystallization, good electrical conductivity (13.8 S cm(-1)), and a mechanically robust structure. The PMT-GFs did not break under direct flushing with DI water, and they were able to recover after being compressed. These properties indicate promising applications of PMT-GFs for fields requiring 3D carbon frameworks such as in energy-based electrodes and mechanical dampening.

3D temporal subtraction on multislice CT images using nonlinear warping technique

Science.gov (United States)

Ishida, Takayuki; Katsuragawa, Shigehiko; Kawashita, Ikuo; Kim, Hyounseop; Itai, Yoshinori; Awai, Kazuo; Li, Qiang; Doi, Kunio

2007-03-01

The detection of very subtle lesions and/or lesions overlapped with vessels on CT images is a time consuming and difficult task for radiologists. In this study, we have developed a 3D temporal subtraction method to enhance interval changes between previous and current multislice CT images based on a nonlinear image warping technique. Our method provides a subtraction CT image which is obtained by subtraction of a previous CT image from a current CT image. Reduction of misregistration artifacts is important in the temporal subtraction method. Therefore, our computerized method includes global and local image matching techniques for accurate registration of current and previous CT images. For global image matching, we selected the corresponding previous section image for each current section image by using 2D cross-correlation between a blurred low-resolution current CT image and a blurred previous CT image. For local image matching, we applied the 3D template matching technique with translation and rotation of volumes of interests (VOIs) which were selected in the current and the previous CT images. The local shift vector for each VOI pair was determined when the cross-correlation value became the maximum in the 3D template matching. The local shift vectors at all voxels were determined by interpolation of shift vectors of VOIs, and then the previous CT image was nonlinearly warped according to the shift vector for each voxel. Finally, the warped previous CT image was subtracted from the current CT image. The 3D temporal subtraction method was applied to 19 clinical cases. The normal background structures such as vessels, ribs, and heart were removed without large misregistration artifacts. Thus, interval changes due to lung diseases were clearly enhanced as white shadows on subtraction CT images.

Extracting 3D layout from a single image using global image structures.

Science.gov (United States)

Lou, Zhongyu; Gevers, Theo; Hu, Ninghang

2015-10-01

Extracting the pixel-level 3D layout from a single image is important for different applications, such as object localization, image, and video categorization. Traditionally, the 3D layout is derived by solving a pixel-level classification problem. However, the image-level 3D structure can be very beneficial for extracting pixel-level 3D layout since it implies the way how pixels in the image are organized. In this paper, we propose an approach that first predicts the global image structure, and then we use the global structure for fine-grained pixel-level 3D layout extraction. In particular, image features are extracted based on multiple layout templates. We then learn a discriminative model for classifying the global layout at the image-level. Using latent variables, we implicitly model the sublevel semantics of the image, which enrich the expressiveness of our model. After the image-level structure is obtained, it is used as the prior knowledge to infer pixel-wise 3D layout. Experiments show that the results of our model outperform the state-of-the-art methods by 11.7% for 3D structure classification. Moreover, we show that employing the 3D structure prior information yields accurate 3D scene layout segmentation.

Anion exchange membrane

Science.gov (United States)

Verkade, John G; Wadhwa, Kuldeep; Kong, Xueqian; Schmidt-Rohr, Klaus

2013-05-07

An anion exchange membrane and fuel cell incorporating the anion exchange membrane are detailed in which proazaphosphatrane and azaphosphatrane cations are covalently bonded to a sulfonated fluoropolymer support along with anionic counterions. A positive charge is dispersed in the aforementioned cations which are buried in the support to reduce the cation-anion interactions and increase the mobility of hydroxide ions, for example, across the membrane. The anion exchange membrane has the ability to operate at high temperatures and in highly alkaline environments with high conductivity and low resistance.

Emergency department documentation templates: variability in template selection and association with physical examination and test ordering in dizziness presentations

Directory of Open Access Journals (Sweden)

Meurer William J

2011-03-01

Full Text Available Abstract Background Clinical documentation systems, such as templates, have been associated with process utilization. The T-System emergency department (ED templates are widely used but lacking are analyses of the templates association with processes. This system is also unique because of the many different template options available, and thus the selection of the template may also be important. We aimed to describe the selection of templates in ED dizziness presentations and to investigate the association between items on templates and process utilization. Methods Dizziness visits were captured from a population-based study of EDs that use documentation templates. Two relevant process outcomes were assessed: head computerized tomography (CT scan and nystagmus examination. Multivariable logistic regression was used to estimate the probability of each outcome for patients who did or did not receive a relevant-item template. Propensity scores were also used to adjust for selection effects. Results The final cohort was 1,485 visits. Thirty-one different templates were used. Use of a template with a head CT item was associated with an increase in the adjusted probability of head CT utilization from 12.2% (95% CI, 8.9%-16.6% to 29.3% (95% CI, 26.0%-32.9%. The adjusted probability of documentation of a nystagmus assessment increased from 12.0% (95%CI, 8.8%-16.2% when a nystagmus-item template was not used to 95.0% (95% CI, 92.8%-96.6% when a nystagmus-item template was used. The associations remained significant after propensity score adjustments. Conclusions Providers use many different templates in dizziness presentations. Important differences exist in the various templates and the template that is used likely impacts process utilization, even though selection may be arbitrary. The optimal design and selection of templates may offer a feasible and effective opportunity to improve care delivery.

Ion-exchange concentration of inorganic anions from aqueous solution

Directory of Open Access Journals (Sweden)

L. P. Bondareva

2016-01-01

Full Text Available Monitoring of natural waters in the present time - consuming process, the accuracy of which is influenced by many factors: the composition of water, the presence of impurities and "interfering" components. The water sample preparation process includes the step of concentration and separation of ions determined. The most versatile, efficient, and frequently used method is the concentration of inorganic anions from aqueous solutions by ion exchanger, which can optimize the composition of water to the optimal for identification and quantitative determination of anions. The characteristics of sorption chloride, nitrate and sulfate ions of basic anion exchange resin AВ-17 and Purolite A430 were compared in the article. The constants of protolysis of ion exchangers both AB 17 and Purolite A430 are the same and equal 0.037 ± 0,002. The value of total capacity (POE Purolite A430 was 4.3 mmol/g, AB 17 – 3.4 mmol/g. The studied ion exchangers have the same type of ionic groups – quaternary ammonium, but their number and denotes differ. The number of quaternary ammonium groups is higher in Purolite A430, respectively the number of absorbed anions of these ion exchanger is higher. The values of dynamic exchange capacity (DOE of ion exchanger Purolite A430 is higher than these values of AB-17 and equal to 1.48 ± 0.03 mmol / dm3 for chloride ion, 1.50 ± 0.03 mmol / dm3 for nitrate ion, 1.62 ± 0.03 mmol / dm3 for sulfate ion. The values of the POE and DOE of anion-exchange resins Purolite A430 and AV-17 and the characteristics of the individual sorption of chloride, nitrate, sulfate ions showed an advantage of the Purolite for the concentrationing of anions. It is found that times of anions sorption from triple-anion solutions by Purolite A430 are significantly different for different anions, and these times are close for anion-exchanger AV-17. It proves the possibility of quantitative separation and concentration by anion-exchanger Purolite A430.

Study of electron transition energies between anions and cations in spinel ferrites using differential UV–vis absorption spectra

International Nuclear Information System (INIS)

Xue, L.C.; Wu, L.Q.; Li, S.Q.; Li, Z.Z.; Tang, G.D.; Qi, W.H.; Ge, X.S.; Ding, L.L.

2016-01-01

It is very important to determine electron transition energies (E_t_r) between anions and different cations in order to understand the electrical transport and magnetic properties of a material. Many authors have analyzed UV–vis absorption spectra using the curve (αhν)"2 vs E, where α is the absorption coefficient and E(=hν) is the photon energy. Such an approach can give only two band gap energies for spinel ferrites. In this paper, using differential UV–vis absorption spectra, dα/dE vs E, we have obtained electron transition energies (E_t_r) between the anions and cations, Fe"2"+ and Fe"3"+ at the (A) and [B] sites and Ni"2"+ at the [B] sites for the (A)[B]_2O_4 spinel ferrite samples Co_xNi_0_._7_−_xFe_2_._3O_4 (0.0≤x≤0.3), Cr_xNi_0_._7Fe_2_._3_−_xO_4 (0.0≤x≤0.3) and Fe_3O_4. We suggest that the differential UV–vis absorption spectra should be accepted as a general analysis method for determining electron transition energies between anions and cations.

Exploration of continuous variability in collections of 3D shapes

KAUST Repository

Ovsjanikov, Maks; Li, Wilmot; Guibas, Leonidas J.; Mitra, Niloy J.

2011-01-01

As large public repositories of 3D shapes continue to grow, the amount of shape variability in such collections also increases, both in terms of the number of different classes of shapes, as well as the geometric variability of shapes within each class. While this gives users more choice for shape selection, it can be difficult to explore large collections and understand the range of variations amongst the shapes. Exploration is particularly challenging for public shape repositories, which are often only loosely tagged and contain neither point-based nor part-based correspondences. In this paper, we present a method for discovering and exploring continuous variability in a collection of 3D shapes without correspondences. Our method is based on a novel navigation interface that allows users to explore a collection of related shapes by deforming a base template shape through a set of intuitive deformation controls. We also help the user to select the most meaningful deformations using a novel technique for learning shape variability in terms of deformations of the template. Our technique assumes that the set of shapes lies near a low-dimensional manifold in a certain descriptor space, which allows us to avoid establishing correspondences between shapes, while being rotation and scaling invariant. We present results on several shape collections taken directly from public repositories. © 2011 ACM.

Exploration of continuous variability in collections of 3D shapes

KAUST Repository

Ovsjanikov, Maks

2011-07-01

As large public repositories of 3D shapes continue to grow, the amount of shape variability in such collections also increases, both in terms of the number of different classes of shapes, as well as the geometric variability of shapes within each class. While this gives users more choice for shape selection, it can be difficult to explore large collections and understand the range of variations amongst the shapes. Exploration is particularly challenging for public shape repositories, which are often only loosely tagged and contain neither point-based nor part-based correspondences. In this paper, we present a method for discovering and exploring continuous variability in a collection of 3D shapes without correspondences. Our method is based on a novel navigation interface that allows users to explore a collection of related shapes by deforming a base template shape through a set of intuitive deformation controls. We also help the user to select the most meaningful deformations using a novel technique for learning shape variability in terms of deformations of the template. Our technique assumes that the set of shapes lies near a low-dimensional manifold in a certain descriptor space, which allows us to avoid establishing correspondences between shapes, while being rotation and scaling invariant. We present results on several shape collections taken directly from public repositories. © 2011 ACM.

Simultaneous determination of inorganic anions and cations in explosive residues by ion chromatography.

Science.gov (United States)

Meng, Hong-Bo; Wang, Tian-Ran; Guo, Bao-Yuan; Hashi, Yuki; Guo, Can-Xiong; Lin, Jin-Ming

2008-07-15

A non-suppressed ion chromatographic method by connecting anion-exchange and cation-exchange columns directly was developed for the separation and determination of five inorganic anions (sulfate, nitrate, chloride, nitrite, and chlorate) and three cations (sodium, ammonium, and potassium) simultaneously in explosive residues. The mobile phase was composed of 3.5mM phthalic acid with 2% acetonitrile and water at flow rate of 0.2 mL/min. Under the optimal conditions, the eight inorganic ions were completely separated and detected simultaneously within 16 min. The limits of detection (S/N=3) of the anions and cations were in the range of 50-100 microg/L and 150-320 microg/L, respectively, the linear correlation coefficients were 0.9941-0.9996, and the R.S.D. of retention time and peak area were 0.10-0.29% and 5.65-8.12%, respectively. The method was applied successfully to the analysis of the explosive samples with satisfactory results.

Preparation and crystallization of hollow α-Fe2O3 microspheres following the gas-bubble template method

International Nuclear Information System (INIS)

Valladares, L. de los Santos; León Félix, L.; Espinoza Suarez, S.M.; Bustamante Dominguez, A.G.; Mitrelias, T.; Holmes, S.; Moreno, N.O.; Albino Aguiar, J.; Barnes, C.H.W.

2016-01-01

In this work we report the formation of hollow α-Fe 2 O 3 (hematite) microspheres by the gas-bubble template method. This technique is simple and it does not require hard templates, surfactants, special conditions of atmosphere or complex steps. After reacting Fe(NO 3 ) 3 .9H 2 O and citric acid in water by sol–gel, the precursor was annealed in air at different temperatures between 180 and 600 °C. Annealing at 550 and 600 °C generates bubbles on the melt which crystallize and oxidizes to form hematite hollow spheres after quenching. The morphology and crystal evolution are studied by means of X-ray diffraction and scanning electron microscopy. We found that after annealing at 250–400 °C, the sample consist of a mixture of magnetite, maghemite and hematite. Single hematite phase in the form of hollow microspheres is obtained after annealing at 550 and 600 °C. The crystallization and crystal size of the hematite shells increase with annealing temperature. A possible mechanism for hollow sphere formation is presented. - Highlights: • Formation of hollow hematite microspheres by the gas-bubble template method. • This technique does not require hard templates or special conditions of atmosphere. • Annealing promotes the transition magnetite to maghemite to hematite. • Crystallization of the hematite shells increase with annealing temperature.

Proline-catalysed asymmetric ketol cyclizations: The template ...

Indian Academy of Sciences (India)

Unknown

Abstract. A modified template mechanism based on modelling studies of energy minimised complexes is presented for the asymmetric proline-catalysed cyclization of triketones 1, 2 and 3 to the 2S,3S-ketols. 1a, 2a and 3a respectively. The template model involves a three-point contact as favoured in enzyme– substrate ...

Surgeon-Based 3D Printing for Microvascular Bone Flaps.

Science.gov (United States)

Taylor, Erin M; Iorio, Matthew L

2017-07-01

Background  Three-dimensional (3D) printing has developed as a revolutionary technology with the capacity to design accurate physical models in preoperative planning. We present our experience in surgeon-based design of 3D models, using home 3D software and printing technology for use as an adjunct in vascularized bone transfer. Methods  Home 3D printing techniques were used in the design and execution of vascularized bone flap transfers to the upper extremity. Open source imaging software was used to convert preoperative computed tomography scans and create 3D models. These were printed in the surgeon's office as 3D models for the planned reconstruction. Vascularized bone flaps were designed intraoperatively based on the 3D printed models. Results  Three-dimensional models were created for intraoperative use in vascularized bone flaps, including (1) medial femoral trochlea (MFT) flap for scaphoid avascular necrosis and nonunion, (2) MFT flap for lunate avascular necrosis and nonunion, (3) medial femoral condyle (MFC) flap for wrist arthrodesis, and (4) free fibula osteocutaneous flap for distal radius septic nonunion. Templates based on the 3D models allowed for the precise and rapid contouring of well-vascularized bone flaps in situ, prior to ligating the donor pedicle. Conclusions  Surgeon-based 3D printing is a feasible, innovative technology that allows for the precise and rapid contouring of models that can be created in various configurations for pre- and intraoperative planning. The technology is easy to use, convenient, and highly economical as compared with traditional send-out manufacturing. Surgeon-based 3D printing is a useful adjunct in vascularized bone transfer. Level of Evidence  Level IV. Thieme Medical Publishers 333 Seventh Avenue, New York, NY 10001, USA.

A facile template method to synthesize significantly improved LiNi0.5Mn1.5O4 using corn stalk as a bio-template

International Nuclear Information System (INIS)

Liu, Guiyang; Kong, Xin; Sun, Hongyan; Wang, Baosen; Yi, Zhongzhou; Wang, Quanbiao

2014-01-01

In order to simplify the template method for the synthesis of cathode materials for lithium ion batteries, a facile template method using plant stalks as bio-templates has been introduced. Based on this method, LiNi 0.5 Mn 1.5 O 4 spinel with a significantly improved electrochemical performance has been synthesized using corn stalk as a template. X-ray diffraction (XRD), Fourier transform infrared pectroscopy (FTIR) and scanning electron microscope (SEM) have been used to investigate the phase composition and micro-morphologies of the products. Charge-discharge measurements in lithium cells, cyclic voltammetry (CV) and Electrochemical impedance spectroscopy (EIS) have been used to study the electrochemical performance of the products. The results indicate that the templated product exhibits higher crystallinity than that of non-templated product. Both of the templated product and the non-templated product are combination of the ordered space group P4 3 32 and the disordered Fd-3 m. The specific BET surface area of the templated product is about twice larger than that of the non-templated product. Moreover, the electrochemical performances of the templated product including specific capacity, cycling stability and rate capability are significantly improved as compared with the non-templated product, due to its higher crystallinity, larger Li + diffusion coefficient and lower charge transfer resistance

Interstellar dehydrogenated PAH anions: vibrational spectra

Science.gov (United States)

Buragohain, Mridusmita; Pathak, Amit; Sarre, Peter; Gour, Nand Kishor

2018-03-01

Interstellar polycyclic aromatic hydrocarbon (PAH) molecules exist in diverse forms depending on the local physical environment. Formation of ionized PAHs (anions and cations) is favourable in the extreme conditions of the interstellar medium (ISM). Besides in their pure form, PAHs are also likely to exist in substituted forms; for example, PAHs with functional groups, dehydrogenated PAHs etc. A dehydrogenated PAH molecule might subsequently form fullerenes in the ISM as a result of ongoing chemical processes. This work presents a density functional theory (DFT) calculation on dehydrogenated PAH anions to explore the infrared emission spectra of these molecules and discuss any possible contribution towards observed IR features in the ISM. The results suggest that dehydrogenated PAH anions might be significantly contributing to the 3.3 μm region. Spectroscopic features unique to dehydrogenated PAH anions are highlighted that may be used for their possible identification in the ISM. A comparison has also been made to see the size effect on spectra of these PAHs.

Emerging Applications of Bedside 3D Printing in Plastic Surgery

Directory of Open Access Journals (Sweden)

Michael P Chae

2015-06-01

Full Text Available Modern imaging techniques are an essential component of preoperative planning in plastic and reconstructive surgery. However, conventional modalities, including three-dimensional (3D reconstructions, are limited by their representation on 2D workstations. 3D printing has been embraced by early adopters to produce medical imaging-guided 3D printed biomodels that facilitate various aspects of clinical practice. The cost and size of 3D printers have rapidly decreased over the past decade in parallel with the expiration of key 3D printing patents. With increasing accessibility, investigators are now able to convert standard imaging data into Computer Aided Design (CAD files using various 3D reconstruction softwares and ultimately fabricate 3D models using 3D printing techniques, such as stereolithography (SLA, multijet modeling (MJM, selective laser sintering (SLS, binder jet technique (BJT, and fused deposition modeling (FDM. Significant improvements in clinical imaging and user-friendly 3D software have permitted computer-aided 3D modeling of anatomical structures and implants without out-sourcing in many cases. These developments offer immense potential for the application of 3D printing at the bedside for a variety of clinical applications. However, many clinicians have questioned whether the cost-to-benefit ratio justifies its ongoing use. In this review the existing uses of 3D printing in plastic surgery practice, spanning the spectrum from templates for facial transplantation surgery through to the formation of bespoke craniofacial implants to optimize post-operative aesthetics, are described. Furthermore, we discuss the potential of 3D printing to become an essential office-based tool in plastic surgery to assist in preoperative planning, patient and surgical trainee education, and the development of intraoperative guidance tools and patient-specific prosthetics in everyday surgical practice.

Code Generation with Templates

CERN Document Server

Arnoldus, Jeroen; Serebrenik, A

2012-01-01

Templates are used to generate all kinds of text, including computer code. The last decade, the use of templates gained a lot of popularity due to the increase of dynamic web applications. Templates are a tool for programmers, and implementations of template engines are most times based on practical experience rather than based on a theoretical background. This book reveals the mathematical background of templates and shows interesting findings for improving the practical use of templates. First, a framework to determine the necessary computational power for the template metalanguage is presen

Formation of self-ordered porous anodized alumina template for growing tungsten trioxide nanowires

Science.gov (United States)

Hussain, Tajamal; Shah, Asma Tufail; Shehzad, Khurram; Mujahid, Adnan; Farooqi, Zahoor Hussain; Raza, Muhammad Hamid; Ahmed, Mirza Nadeem; Nisa, Zaib Un

2015-12-01

Uniform porous anodized aluminum oxide (AAO) membrane has been synthesized by two-step anodization for fabricating tungsten trioxide (WO3) nanowires. Under assayed conditions, uniform porous structure of alumina (Al2O3) membrane with long range ordered hexagonal arrangements of nanopores was achieved. The self-assembled template possesses pores of internal diameter of 50 nm and interpore distance ( d int) of 80 nm with a thickness of about 80 µm, i.e., used for fabrication of nanostructures. WO3 nanowires have been fabricated by simple electroless deposition method inside Al2O3 nanopores. SEM images show tungsten trioxide nanowire with internal diameter of about 50 nm, similar to porous diameter of AAO template. XRD results showed that nanowires exist in cubic crystalline state with minor proportion of monoclinic phase.

Structure investigation of fluorinated aluminophosphate ULM-3 Al templated by 3-methylaminopropylamine

Science.gov (United States)

Zabukovec Logar, Natasa; Mali, Gregor; Rajic, Nevenka; Jevtic, Sanja; Rangus, Mojca; Golobic, Amalija; Kaucic, Venceslav

2010-05-01

A single-crystal X-ray diffraction analysis of an open-framework aluminophosphate ULM-3 Al prepared by 3-methylaminopropylamine (MAPA) as structure-directing agent revealed an orthorhombic Pcab symmetry ( a=9.9949(4) Å, b=15.8229(7) Å, c=18.1963(5) Å, R=0.0648, Z=8, unit cell formula [Al 24P 24O 96F 16·C 32H 112N 16]), which differs from the Pbc2 1 symmetry of the structural analogue prepared in the presence of 1,4-diaminobutane. The 27Al, 31P, 19F, 13C and 1H NMR investigations, which were performed to study in detail MAPA arrangement inside the framework as well as the interactions of MAPA with the aluminophosphate host, confirmed the crystal symmetry and the proposed hydrogen bonding scheme between the template and the framework.

Nitrogen-doped 3D reduced graphene oxide/polyaniline composite as active material for supercapacitor electrodes

Science.gov (United States)

Liu, Zhisen; Li, Dehao; Li, Zesheng; Liu, Zhenghui; Zhang, Zhiyuan

2017-11-01

A facile strategy for the fabrication of a nitrogen-doped 3D reduced graphene oxide (N-3D-rGO) macroporous structure is proposed in this paper. The proposed strategy used polystyrene microspheres as the templates and melamine as the nitrogen source. Using β-MnO2 as the oxidant, the as-prepared N-3D-rGO was then composited with polyaniline (PANI) nanowires (denoted as N-3D-rGO/PANI-B). The structure, morphology, and electrochemical properties of the composites were characterized by X-ray diffraction, Fourier transform infrared spectroscopy, X-ray photoelectron spectroscopy, Brunauer-Emmett-Teller analysis, scanning electron microscopy, transmission electron microscopy, cyclic voltammetry, charge-discharge test, and electrochemical impedance spectroscopy. Results revealed that the N-3D-rGO/PANI-B composite has a better specific capacity than the composites prepared with 3D-rGO as the support material and peroxydisulfate as the oxidant. These results suggested that N-3D-rGO/PANI-B has potential applications in supercapacitors.

Anion effect on the retention of recoil atom of coordination crystalline compounds

International Nuclear Information System (INIS)

Dimotakis, P.N.; Papadopoulos, B.P.

1980-01-01

The anion effect of various cobaltic crystalline compounds - having the same cation and differing in anion -on the retention of neutron activated central cobalt atom has been studied. The cation was trans-dichloro(bis)ethylenediamine cobalt(III) and the anions were simple spherical anions (Cl - , Br - , I - ), planar anions (NO 3 - ), trigonal pyramidal anions (ClO 3 - , BrO 3 - ), tetrahedral anions (SO 4 2- , CrO 4 2- , MnO 4 - ) and linear anions (SCN - ). The cobalt-60 activity after reactor irradiation either in simple Co 2+ cation or in cobaltic complex cation determined the retention values. In all irradiations at ordinary temperature and at liquid nitrogen temperature the results showed an effect of the different anions, depending on the geometry, volume and charge, on the recombination of the recoil cobalt with the ligands in the coordination sphere. (author)

Benzonitrile: Electron affinity, excited states, and anion solvation

Science.gov (United States)

Dixon, Andrew R.; Khuseynov, Dmitry; Sanov, Andrei

2015-10-01

We report a negative-ion photoelectron imaging study of benzonitrile and several of its hydrated, oxygenated, and homo-molecularly solvated cluster anions. The photodetachment from the unsolvated benzonitrile anion to the X ˜ 1 A 1 state of the neutral peaks at 58 ± 5 meV. This value is assigned as the vertical detachment energy (VDE) of the valence anion and the upper bound of adiabatic electron affinity (EA) of benzonitrile. The EA of the lowest excited electronic state of benzonitrile, a ˜ 3 A 1 , is determined as 3.41 ± 0.01 eV, corresponding to a 3.35 eV lower bound for the singlet-triplet splitting. The next excited state, the open-shell singlet A ˜ 1 A 1 , is found about an electron-volt above the triplet, with a VDE of 4.45 ± 0.01 eV. These results are in good agreement with ab initio calculations for neutral benzonitrile and its valence anion but do not preclude the existence of a dipole-bound state of similar energy and geometry. The step-wise and cumulative solvation energies of benzonitrile anions by several types of species were determined, including homo-molecular solvation by benzonitrile, hydration by 1-3 waters, oxygenation by 1-3 oxygen molecules, and mixed solvation by various combinations of O2, H2O, and benzonitrile. The plausible structures of the dimer anion of benzonitrile were examined using density functional theory and compared to the experimental observations. It is predicted that the dimer anion favors a stacked geometry capitalizing on the π-π interactions between the two partially charged benzonitrile moieties.

Water in ionic liquids: correlation between anion hydrophilicity and near-infrared fingerprints

Czech Academy of Sciences Publication Activity Database

Tomšík, Elena; Gospodinova, Natalia

2016-01-01

Roč. 17, č. 11 (2016), s. 1586-1590 ISSN 1439-4235 R&D Projects: GA ČR(CZ) GA15-14791S; GA ČR(CZ) GA13-00270S Institutional support: RVO:61389013 Keywords : anions * hydrophilicity * ionic liquids Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.075, year: 2016

A modified method of 3D-SSP analysis for amyloid PET imaging using [¹¹C]BF-227.

Science.gov (United States)

Kaneta, Tomohiro; Okamura, Nobuyuki; Minoshima, Satoshi; Furukawa, Katsutoshi; Tashiro, Manabu; Furumoto, Shozo; Iwata, Ren; Fukuda, Hiroshi; Takahashi, Shoki; Yanai, Kazuhiko; Kudo, Yukitsuka; Arai, Hiroyuki

2011-12-01

Three-dimensional stereotactic surface projection (3D-SSP) analyses have been widely used in dementia imaging studies. However, 3D-SSP sometimes shows paradoxical results on amyloid positron emission tomography (PET) analyses. This is thought to be caused by errors in anatomical standardization (AS) based on an (18)F-fluorodeoxyglucose (FDG) template. We developed a new method of 3D-SSP analysis for amyloid PET imaging, and used it to analyze (11)C-labeled 2-(2-[2-dimethylaminothiazol-5-yl]ethenyl)-6-(2-[fluoro]ethoxy)benzoxazole (BF-227) PET images of subjects with mild cognitive impairment (MCI) and Alzheimer's disease (AD). The subjects were 20 with MCI, 19 patients with AD, and 17 healthy controls. Twelve subjects with MCI were followed up for 3 years or more, and conversion to AD was seen in 6 cases. All subjects underwent PET with both FDG and BF-227. For AS and 3D-SSP analyses of PET data, Neurostat (University of Washington, WA, USA) was used. Method 1 involves AS for BF-227 images using an FDG template. In this study, we developed a new method (Method 2) for AS: First, an FDG image was subjected to AS using an FDG template. Then, the BF-227 image of the same patient was registered to the FDG image, and AS was performed using the transformation parameters calculated for AS of the corresponding FDG images. Regional values were normalized by the average value obtained at the cerebellum and values were calculated for the frontal, parietal, temporal, and occipital lobes. For statistical comparison of the 3 groups, we applied one-way analysis of variance followed by the Bonferroni post hoc test. For statistical comparison between converters and non-converters, the t test was applied. Statistical significance was defined as p SSP analysis of amyloid PET imaging possible. This new method of 3D-SSP analysis for BF-227 PET could prove useful for detecting differences between normal groups and AD and MCI groups, and between converters and non-converters.

Lessons learned from participating in D3R 2016 Grand Challenge 2: compounds targeting the farnesoid X receptor

Science.gov (United States)

Duan, Rui; Xu, Xianjin; Zou, Xiaoqin

2018-01-01

D3R 2016 Grand Challenge 2 focused on predictions of binding modes and affinities for 102 compounds against the farnesoid X receptor (FXR). In this challenge, two distinct methods, a docking-based method and a template-based method, were employed by our team for the binding mode prediction. For the new template-based method, 3D ligand similarities were calculated for each query compound against the ligands in the co-crystal structures of FXR available in Protein Data Bank. The binding mode was predicted based on the co-crystal protein structure containing the ligand with the best ligand similarity score against the query compound. For the FXR dataset, the template-based method achieved a better performance than the docking-based method on the binding mode prediction. For the binding affinity prediction, an in-house knowledge-based scoring function ITScore2 and MM/PBSA approach were employed. Good performance was achieved for MM/PBSA, whereas the performance of ITScore2 was sensitive to ligand composition, e.g. the percentage of carbon atoms in the compounds. The sensitivity to ligand composition could be a clue for the further improvement of our knowledge-based scoring function.

Enhanced photocatalytic properties of the 3D flower-like Mg-Al layered double hydroxides decorated with Ag{sub 2}CO{sub 3} under visible light illumination

Energy Technology Data Exchange (ETDEWEB)

Ao, Yanhui, E-mail: andyao@hhu.edu.cn; Wang, Dandan; Wang, Peifang; Wang, Chao; Hou, Jun; Qian, Jin

2016-08-15

Highlights: • 3D flower-like Ag{sub 2}CO{sub 3}/Mg-Al layered double hydroxide composite was prepared. • The nanocomposites exhibited high photocatalytic activities on different organic pollutants. • The mechanism of the enhanced activity were investigated. - Abstract: A facile anion-exchange precipitation method was employed to synthesize 3D flower-like Ag{sub 2}CO{sub 3}/Mg-Al layered double hydroxide composite photocatalyst. Results showed that Ag{sub 2}CO{sub 3} nanoparticles dispersed uniformly on the petals of the flower-like Mg-Al LDH. The obtained nanocomposites exhibited high photocatalytic activities on different organic pollutants (cationic and anionic dyes, phenol) under visible light illumination. The high photocatalytic activity can be ascribed to the special structure which accomplishes the wide-distribution of Ag{sub 2}CO{sub 3} nanoparticles on the surfaces of the 3D flower-like nanocomposites. Therefore, it can provide much more active sites for the degradation of organic pollutant. Then the photocatalytic mechanism was also verified by reactive species trapping experiments in detail. The work would pave a facile way to prepare LDHs based hierarchical photocatalysts with high activity for the degradation of wide range organic pollutants under visible light irradiation.

Framework for Automated GD&T Inspection Using 3D Scanner

Science.gov (United States)

Pathak, Vimal Kumar; Singh, Amit Kumar; Sivadasan, M.; Singh, N. K.

2018-04-01

Geometric Dimensioning and Tolerancing (GD&T) is a typical dialect that helps designers, production faculty and quality monitors to convey design specifications in an effective and efficient manner. GD&T has been practiced since the start of machine component assembly but without overly naming it. However, in recent times industries have started increasingly emphasizing on it. One prominent area where most of the industries struggle with is quality inspection. Complete inspection process is mostly human intensive. Also, the use of conventional gauges and templates for inspection purpose highly depends on skill of workers and quality inspectors. In industries, the concept of 3D scanning is not new but is used only for creating 3D drawings or modelling of physical parts. However, the potential of 3D scanning as a powerful inspection tool is hardly explored. This study is centred on designing a procedure for automated inspection using 3D scanner. Linear, geometric and dimensional inspection of the most popular test bar-stepped bar, as a simple example was also carried out as per the new framework. The new generation engineering industries would definitely welcome this automated inspection procedure being quick and reliable with reduced human intervention.

Dissociative electron attachment to methyl chloride: A quasi-diatomic potential curve for the fragmentation of the metastable CH3Cl- anion

International Nuclear Information System (INIS)

Mach, P.; Urban, J.; Staemmler, V.

2009-01-01

Potential energy curves have been calculated for the dissociation of the neutral CH 3 Cl molecule and its negative ion into CH 3 + Cl and CH 3 +Cl - , respectively. The neutral molecule and the anion could be treated by means of standard wave function based quantum chemical ab initio methods for C-Cl distances larger than about 2.4 A, where CH 3 Cl - is a stable anion. In the present calculation MP3 and CCSD(T) were employed. At shorter C-Cl distances the CH 3 Cl - anion is only metastable and cannot be treated by such methods. We have applied a stabilization scheme, first proposed by Nestmann and Peyerimhoff, to stabilize the metastable anion by adding extra positive charges to the molecule. By this trick it was possible to generate the resonance energy E res and width Γ as functions of the C-Cl distance in the resonance regime between 1.5 and 2.5 A. The calculated values for the threshold energy E thresh and the exothermicity ΔE 0 of the DEA (dissociative electron attachment) process are in very good agreement with experiment; the vertical attachment energy (VAE) is smaller than its experimental counterpart

Surface- vs Diffusion-Limited Mechanisms of Anion Exchange in CsPbBr3 Nanocrystal Cubes Revealed through Kinetic Studies.

Science.gov (United States)

Koscher, Brent A; Bronstein, Noah D; Olshansky, Jacob H; Bekenstein, Yehonadav; Alivisatos, A Paul

2016-09-21

Ion-exchange transformations allow access to nanocrystalline materials with compositions that are inaccessible via direct synthetic routes. However, additional mechanistic insight into the processes that govern these reactions is needed. We present evidence for the presence of two distinct mechanisms of exchange during anion exchange in CsPbX3 nanocrystals (NCs), ranging in size from 6.5 to 11.5 nm, for transformations from CsPbBr3 to CsPbCl3 or CsPbI3. These NCs exhibit bright luminescence throughout the exchange, allowing their optical properties to be observed in real time, in situ. The iodine exchange presents surface-reaction-limited exchanges allowing all anionic sites within the NC to appear chemically identical, whereas the chlorine exchange presents diffusion-limited exchanges proceeding through a more complicated exchange mechanism. Our results represent the first steps toward developing a microkinetic description of the anion exchange, with implications not only for understanding the lead halide perovskites but also for nanoscale ion exchange in general.

Structure investigation of fluorinated aluminophosphate ULM-3 Al templated by 3-methylaminopropylamine

International Nuclear Information System (INIS)

Zabukovec Logar, Natasa; Mali, Gregor; Rajic, Nevenka; Jevtic, Sanja; Rangus, Mojca; Golobic, Amalija; Kaucic, Venceslav

2010-01-01

A single-crystal X-ray diffraction analysis of an open-framework aluminophosphate ULM-3 Al prepared by 3-methylaminopropylamine (MAPA) as structure-directing agent revealed an orthorhombic Pcab symmetry (a=9.9949(4) A, b=15.8229(7) A, c=18.1963(5) A, R=0.0648, Z=8, unit cell formula [Al 24 P 24 O 96 F 16 .C 32 H 112 N 16 ]), which differs from the Pbc2 1 symmetry of the structural analogue prepared in the presence of 1,4-diaminobutane. The 27 Al, 31 P, 19 F, 13 C and 1 H NMR investigations, which were performed to study in detail MAPA arrangement inside the framework as well as the interactions of MAPA with the aluminophosphate host, confirmed the crystal symmetry and the proposed hydrogen bonding scheme between the template and the framework. - Graphical abstract: The aluminophosphate analogue of open-framework gallophosphate ULM-3 was synthesized in the presence of 3-methylaminopropylamine. The Pcab crystal symmetry and hydrogen bonding scheme was determined by single-crystal X-ray diffraction and NMR spectroscopy.

Application of Carbohydrate-Templated Asymmetric Diels-Alder Reaction to the Syntheses of ent-Penicillones A and B.

Science.gov (United States)

Weng, Chia-Hao; Hsu, Day-Shin; Liao, Chun-Chen

2016-11-18

Total syntheses of ent-penicillones A (ent-1) and B (ent-2) from 3,5-dimethylcatechol (3) were accomplished in 10 and 9 synthetic steps, respectively. A carbohydrate-templated asymmetric intramolecular Diels-Alder reaction of a masked o-benzoquinone (MOB) 9 and an aqueous acid-catalyzed intramolecular aldol reaction are the key synthetic steps. In addition, the absolute configurations of the bicyclo[2.2.2]oct-5-en-2-one core obtained from the per-O-benzylated α-d-glucopyranosyl as a carbohydrate template in the intramolecular Diels-Alder reaction of MOBs were revised.

N-acetylglyoxylic amide bearing a nitrophenyl group as anion receptors: NMR and X-ray investigations on anion binding and selectivity

Science.gov (United States)

Suryanti, Venty; Bhadbhade, Mohan; Black, David StC; Kumar, Naresh

2017-10-01

N-Nitrophenylglyoxylic amides 1 and 2 in presence of tetrabutylammonium cation (TBA) act as receptors for anions HSO4-, Cl-, Br- and NO3- as investigated by NMR studies. The receptors formed 1:1 host-guest complexes in solution. X-ray structure of 1 along with TBA that bind a chloride anion is reported. Molecule 1 showed the highest selectivity for HSO4- anion over others measured. X-ray structure of the bound Cl- revealed a pocket containing the anion making strong (Nsbnd H⋯Cl) and weak hydrogen bonds (Csbnd H⋯Cl) that contribute to the recognition of the chloride anion. Nsbnd H and Csbnd H hydrogen bonds resulted in a relatively strong binding for chloride ions.

Sorption of Pu(IV) from nitric acid by bifunctional anion-exchange resins

International Nuclear Information System (INIS)

Bartsch, R.A.; Zhang, Z.Y.; Elshani, S.; Zhao, W.; Jarvinen, G.D.; Barr, M.E.; Marsh, S.F.; Chamberlin, R.M.

1999-01-01

Anion exchange is attractive for separating plutonium because the Pu(IV) nitrate complex is very strongly sorbed and few other metal ions form competing anionic nitrate complexes. The major disadvantage of this process has been the unusually slow rate at which the Pu(IV) nitrate complex is sorbed by the resin. The paper summarizes the concept of bifunctional anion-exchange resins, proposed mechanism for Pu(IV) sorption, synthesis of the alkylating agent, calculation of K d values from Pu(IV) sorption results, and conclusions from the study of Pu(IV) sorption from 7M nitric acid by macroporous anion-exchange resins including level of crosslinking, level of alkylation, length of spacer, and bifunctional vs. monofunctional anion-exchange resins

A 3D technique for simulation of irregular electron treatment fields using a digital camera

International Nuclear Information System (INIS)

Bassalow, Roustem; Sidhu, Narinder P.

2003-01-01

Cerrobend inserts, which define electron field apertures, are manufactured at our institution using perspex templates. Contours are reproduced manually on these templates at the simulator from the field outlines drawn on the skin or mask of a patient. A previously reported technique for simulation of electron treatment fields uses a digital camera to eliminate the need for such templates. However, avoidance of the image distortions introduced by non-flat surfaces on which the electron field outlines were drawn could only be achieved by limiting the application of this technique to surfaces which were flat or near flat. We present a technique that employs a digital camera and allows simulation of electron treatment fields contoured on an anatomical surface of an arbitrary three-dimensional (3D) shape, such as that of the neck, extremities, face, or breast. The procedure is fast, accurate, and easy to perform

[Clinical application of individualized three-dimensional printing implant template in multi-tooth dental implantation].

Science.gov (United States)

Wang, Lie; Chen, Zhi-Yuan; Liu, Rong; Zeng, Hao

2017-08-01

To study the value and satisfaction of three-dimensional printing implant template and conventional implant template in multi-tooth dental implantation. Thirty cases (83 teeth) with missing teeth needing to be implanted were randomly divided into conventional implant template group (CIT group, 15 cases, 42 teeth) and 3D printing implant template group (TDPIT group, 15 cases, 41 teeth). Patients in CIT group were operated by using conventional implant template, while patients in TDPIT group were operated by using three-dimensional printing implant template. The differences of implant neck and tip deviation, implant angle deviation and angle satisfaction between the two groups were compared. The difference of probing depth and bone resorption of implant were compared 1 year after operation between the two groups. The difference of success rate and satisfaction of dental implantation were compared 1 year after operation between the two groups. SPSS19.0 software package was used for statistical analysis. The deviation direction of the neck and the tip in disto-mesial, bucco-palatal, vertical direction and angle of implants in disto-mesial and bucco-palatal direction in TDPIT group were significantly lower than in CIT group (P0.05). The difference of the cumulative success rate in dental implantation at 3 months and 6 months between the two groups were not significant (P>0.05), but the cumulative success rate of TDPIT group was significantly higher than CIT group at 9 months and 1 year (90.48% vs 100%,P=0.043). The patients' satisfaction rate of dental implantation in TDPIT group was significantly higher than in CIT group (86.67% vs 53.33%, P=0.046). Using three-dimensional printing implant template can obtain better accuracy of implant, higher implant success rate and better patients' satisfaction than using conventional implant template. It is suitable for clinical application.

Ax(H3O)2-xMn5(HPO3)6 (A = Li, Na, K and NH4): open-framework manganese(ii) phosphites templated by mixed cationic species.

Science.gov (United States)

Orive, Joseba; Fernández de Luis, Roberto; Fernández, Jesús Rodríguez; Lezama, Luis; Arriortua, María I

2016-07-26

Ax(H3O)2-xMn5(HPO3)6 (A = Li, x = 0.55 (1-Li); A = Na, x = 0.72 (2-Na); A = K, x = 0.30 (3-K); A = NH4, x = 0.59 (4-NH4)) phases were synthesized by employing mild hydrothermal conditions. 1-Li was studied by single crystal X-ray diffraction, while sodium, potassium and ammonium containing analogues were obtained as polycrystalline samples and characterized by powder X-ray diffraction. The four compounds were characterized by ICP-Q-MS, thermal analysis and XPS, IR, UV/Vis and EPR spectroscopy. Single crystal data indicate that 1-Li crystallizes in the P3[combining macron]c1 space group with lattice parameters a = 10.3764(1) Å and c = 9.4017(1) Å with Z = 2. The crystal structure of these phases is constituted by a three-dimensional [Mn(ii)5(HPO3)6](2-) anionic skeleton templated by alkali metal and ammonium cations together with protonated water molecules. Such an inorganic framework is formed by layers of edge-sharing MnO6 octahedra placed in the ab plane and joined along the c direction through phosphite pseudotetrahedra. The sheets display 12-membered ring channels parallel to the c-axis, ca. 5 Å in diameter, where the extraframework species display a strong disorder. EPR measurements point to the existence of short range ferromagnetic interactions around 12 K. Magnetic susceptibility and heat capacity measurements show that all the compounds exhibit long range antiferromagnetic order below circa 4 K, with a significant magnetocaloric effect around the Neel temperature.

Texturing of sodium bismuth titanate-barium titanate ceramics by templated grain growth

Science.gov (United States)

Yilmaz, Huseyin

2002-01-01

Sodium bismuth titanate modified with barium titanate, (Na1/2Bi 1/2)TiO3-BaTiO3 (NBT-BT), is a candidate lead-free piezoelectric material which has been shown to have comparatively high piezoelectric response. In this work, textured (Na1/2Bi1/2)TiO 3-BaTiO3 (5.5mol% BaTiO3) ceramics with pc (where pc denotes the pseudocubic perovskite cell) orientation were fabricated by Templated Grain Growth (TGG) or Reactive Templated Grain Growth (RTGG) using anisotropically shaped template particles. In the case of TGG, molten salt synthesized SrTiO3 platelets were tape cast with a (Na1/2Bi1/2)TiO3-5.5mol%BaTiO3 powder and sintered at 1200°C for up to 12 hours. For the RTGG approach, Bi4Ti3O12 (BiT) platelets were tape cast with a Na2CO3, Bi2O3, TiO 2, and BaCO3 powder mixture and reactively sintered. The TGG approach using SrTiO3 templates gave stronger texture along [001] compared to the RTGG approach using BiT templates. The textured ceramics were characterized by X-ray and electron backscatter diffraction for the quality of texture. The texture function was quantified by the Lotgering factor, rocking curve, pole figures, inverse pole figures, and orientation imaging microscopy. Electrical and electromechanical property characterization of randomly oriented and pc textured (Na1/2Bi1/2)TiO 3-5.5 mol% BaTiO3 rhombohedral ceramics showed 0.26% strain at 70 kV/cm, d33 coefficients over 500 pC/N have been obtained for highly textured samples (f ˜ 90%). The piezoelectric coefficient from Berlincourt was d33 ˜ 200 pC/N. The materials show considerable hysteresis. The presence of hysteresis in the unipolar-electric field curve is probably linked to the ferroelastic phase transition seen in the (Na 1/2Bi1/2)TiO3 system on cooling from high temperature at ˜520°C. The macroscopic physical properties (remanent polarization, dielectric constant, and piezoelectric coefficient) of random and textured ([001] pc) rhombohedral perovskites were estimated by linear averaging of single

Determination of arsenate in water by anion selective membrane electrode using polyurethane–silica gel fibrous anion exchanger composite

Energy Technology Data Exchange (ETDEWEB)

Khan, Asif Ali, E-mail: asifkhan42003@yahoo.com; Shaheen, Shakeeba, E-mail: shakeebashaheen@ymail.com

2014-01-15

Highlights: • PU–Si gel is new anion exchanger material synthesized and characterized. • This material used as anion exchange membrane is applied for electroanalytical studies. • The method for detection and determination of AsO{sub 4}{sup 3−} in traces amounts discussed. • The results are also verified from arsenic analyzer. -- Abstract: Polyurethane (PU)–silica (Si gel) based fibrous anion exchanger composites were prepared by solid–gel polymerization of polyurethane in the presence of different amounts of silica gel. The formation of PU–Si gel fibrous anion exchanger composite was characterized by Fourier transform infra-red spectroscopy (FTIR), X-ray diffraction (XRD), thermogravimetric analysis (TGA-DTA), scanning electron microscopy (SEM) and elemental analysis. The membrane having a composition of 5:3 (PU:Si gel) shows best results for water content, porosity, thickness and swelling. Our studies show that the present ion selective membrane electrode is selective for arsenic, having detection limit (1 × 10{sup −8} M to 1 × 10{sup −1} M), response time (45 s) and working pH range (5–8). The selectivity coefficient values for interfering ions indicate good selectivity for arsenate (AsO{sub 4}{sup 3−}) over interfering anions. The accuracy of the detection limit results was compared by PCA-Arsenomat.

3D TiO{sub 2} submicrostructures decorated by silver nanoparticles as SERS substrate for organic pollutants detection and degradation

Energy Technology Data Exchange (ETDEWEB)

Chen, Jianjun [State Key Lab of Metal Matrix Composites, Shanghai Jiao Tong University, Shanghai 200240 (China); Su, Huilan, E-mail: hlsu@sjtu.edu.cn [State Key Lab of Metal Matrix Composites, Shanghai Jiao Tong University, Shanghai 200240 (China); You, Xueling; Gao, Jing [State Key Lab of Metal Matrix Composites, Shanghai Jiao Tong University, Shanghai 200240 (China); Lau, Woon Ming [Chengdu Green Energy and Green Manufacturing Technology R and D Center, Sichuan 610207 (China); Beijing Computational Science Research Center, Beijing 100084 (China); Zhang, Di, E-mail: zhangdi@sjtu.edu.cn [State Key Lab of Metal Matrix Composites, Shanghai Jiao Tong University, Shanghai 200240 (China)

2014-01-01

Graphical abstract: - Highlights: • Contrive a multifunctional SERS substrate with 3D sub-micrometer structure and multicomponent. • The blue wing of butterfly (Euploea mulciber) is used as template for Ag/TiO{sub 2} nanocomposites. • The 3D submicrostructures Ag/TiO{sub 2} presents superior SERS effect and photocatalytic activity. • Pave a facile route to prepare multifunctional material by utilizing smart structural designs in nature. - Abstract: The blue wing of butterfly Euploea mulciber is used as a template to generate Ag/TiO{sub 2} nanocomposites. Thereinto, Ag nanoparticles are deposited uniformly onto TiO{sub 2} substrate with three dimensional (3D) submicrometer structures. This unique 3D sub-micrometer structures featured with ridges, ribs and struts can provide a large number of active “hot spots” for enhanced Raman signal. Meanwhile, depositing Ag onto the TiO{sub 2} surface can greatly boost its SERS effect and photocatalytic activity by bringing additional electrons into the molecules and inhibiting electrons–holes recombination. Thus, the as-prepared 3D Ag/TiO{sub 2} submicrostructures can not only offer sensitive and reproducible SERS signals, but also present superior photocatalytic activity, which can be utilized to detect and eliminate organic pollutants.

Synthesis of Hybrid Conducting Nanowire Using AAO Template

Science.gov (United States)

2006-09-28

oxide and alujminum oxide in anodized aluminum oxide ( AAO ) template with various aspect ratio and...than 3 nm. 2. Experimentals Anodized aluminum oxide ( AAO ) template was prepared from 99.999% purity aluminum foil by performing the following...to prepare uniform dimension of nanomaterials is to use anodized alumina membrane as template. The work emphasized self-organized arrangement of

Ordered mesoporous crystalline gamma-Al2O3 with variable architecture and porosity from a single hard template.

Science.gov (United States)

Wu, Zhangxiong; Li, Qiang; Feng, Dan; Webley, Paul A; Zhao, Dongyuan

2010-09-01

In this paper, an efficient route is developed for controllable synthesis of ordered mesoporous alumina (OMA) materials with variable pore architectures and high mesoporosity, as well as crystalline framework. The route is based on the nanocasting pathway with bimodal mesoporous carbon as the hard template. In contrast to conventional reports, we first realize the possibility of creating two ordered mesopore architectures by using a single carbon hard template obtained from organic-organic self-assembly, which is also the first time such carbon materials are adopted to replicate ordered mesoporous materials. The mesopore architecture and surface property of the carbon template are rationally designed in order to obtain ordered alumina mesostructures. We found that the key factors rely on the unique bimodal mesopore architecture and surface functionalization of the carbon hard template. Namely, the bimodal mesopores (2.3 and 5.9 nm) and the surface functionalities make it possible to selectively load alumina into the small mesopores dominantly and/or with a layer of alumina coated on the inner surface of the large primary mesopores with different thicknesses until full loading is achieved. Thus, OMA materials with variable pore architectures (similar and reverse mesostructures relative to the carbon template) and controllable mesoporosity in a wide range are achieved. Meanwhile, in situ ammonia hydrolysis for conversion of the metal precursor to its hydroxide is helpful for easy crystallization (as low as approximately 500 degrees C). Well-crystallized alumina frameworks composed of gamma-Al(2)O(3) nanocrystals with sizes of 6-7 nm are obtained after burning out the carbon template at 600 degrees C, which is advantageous over soft-templated aluminas. The effects of synthesis factors are demonstrated and discussed relative to control experiments. Furthermore, our method is versatile enough to be used for general synthesis of other important but difficult

Templating mesoporous zeolites

DEFF Research Database (Denmark)

Egeblad, Kresten; Christensen, Christina Hviid; Kustova, Marina

2008-01-01

The application of templating methods to produce zeolite materials with hierarchical bi- or trimodal pore size distributions is reviewed with emphasis on mesoporous materials. Hierarchical zeolite materials are categorized into three distinctly different types of materials: hierarchical zeolite...... crystals, nanosized zeolite crystals, and supported zeolite crystals. For the pure zeolite materials in the first two categories, the additional meso- or macroporosity can be classified as being either intracrystalline or intercrystalline, whereas for supported zeolite materials, the additional porosity...... originates almost exclusively from the support material. The methods for introducing mesopores into zeolite materials are discussed and categorized. In general, mesopores can be templated in zeolite materials by use of solid templating, supramolecular templating, or indirect templating...

Mechanical properties of hybrid composites prepared by ice-templating of alumina

Czech Academy of Sciences Publication Activity Database

Roleček, J.; Salamon, D.; Chlup, Zdeněk

2017-01-01

Roč. 37, č. 14 (2017), s. 4279-4286 ISSN 0955-2219 R&D Projects: GA MŠk(CZ) LQ1601 Institutional support: RVO:68081723 Keywords : fracture-toughness * ceramic s * matrix * laminate * behavior * fibers * Ice-templating * Alumina * Epoxide * Hybrid composites * Strength Subject RIV: JH - Ceramic s, Fire-Resistant Materials and Glass OBOR OECD: Ceramic s Impact factor: 3.411, year: 2016

Characterization of Mycobacterium smegmatis PolD2 and PolD1 as RNA/DNA polymerases homologous to the POL domain of bacterial DNA ligase D.

Science.gov (United States)

Zhu, Hui; Bhattarai, Hitesh; Yan, Han-Guang; Shuman, Stewart; Glickman, Michael S

2012-12-21

Mycobacteria exploit nonhomologous end-joining (NHEJ) to repair DNA double-strand breaks. The core NHEJ machinery comprises the homodimeric DNA end-binding protein Ku and DNA ligase D (LigD), a modular enzyme composed of a C-terminal ATP-dependent ligase domain (LIG), a central 3'-phosphoesterase domain (PE), and an N-terminal polymerase domain (POL). LigD POL is proficient at adding templated and nontemplated deoxynucleotides and ribonucleotides to DNA ends in vitro and is the catalyst in vivo of unfaithful NHEJ events involving nontemplated single-nucleotide additions to blunt DSB ends. Here, we identify two mycobacterial proteins, PolD1 and PolD2, as stand-alone homologues of the LigD POL domain. Biochemical characterization of PolD1 and PolD2 shows that they resemble LigD POL in their monomeric quaternary structures, their ability to add templated and nontemplated nucleotides to primer-templates and blunt ends, and their preference for rNTPs versus dNTPs. Deletion of polD1, polD2, or both from a Mycobacterium smegmatis strain carrying an inactivating mutation in LigD POL failed to reveal a role for PolD1 or PolD2 in templated nucleotide additions during NHEJ of 5'-overhang DSBs or in clastogen resistance. Whereas our results document the existence and characteristics of new stand-alone members of the LigD POL family of RNA/DNA polymerases, they imply that other polymerases can perform fill-in synthesis during mycobacterial NHEJ.

Kinetic Basis of Nucleotide Selection Employed by a Protein Template-Dependent DNA Polymerase†

Science.gov (United States)

Brown, Jessica A.; Fowler, Jason D.; Suo, Zucai

2010-01-01

Rev1, a Y-family DNA polymerase, contributes to spontaneous and DNA damage-induced mutagenic events. In this paper, we have employed pre-steady state kinetic methodology to establish a kinetic basis for nucleotide selection by human Rev1, a unique nucleotidyl transferase that uses a protein template-directed mechanism to preferentially instruct dCTP incorporation. This work demonstrated that the high incorporation efficiency of dCTP is dependent on both substrates: an incoming dCTP and a templating base dG. The extremely low base substitution fidelity of human Rev1 (100 to 10-5) was due to the preferred misincorporation of dCTP with templating bases dA, dT, and dC over correct dNTPs. Using non-natural nucleotide analogs, we showed that hydrogen bonding interactions between residue R357 of human Rev1 and an incoming dNTP are not essential for DNA synthesis. Lastly, human Rev1 discriminates between ribonucleotides and deoxyribonucleotides mainly by reducing the rate of incorporation, and the sugar selectivity of human Rev1 is sensitive to both the size and orientation of the 2′-substituent of a ribonucleotide. PMID:20518555

Template-free synthesis of three-dimensional nanoporous N-doped graphene for high performance fuel cell oxygen reduction reaction in alkaline media

International Nuclear Information System (INIS)

Tang, Sheng; Zhou, Xuejun; Xu, Nengneng; Bai, Zhengyu; Qiao, Jinli; Zhang, Jiujun

2016-01-01

Highlights: • 3-D porous N-doped graphene was prepared using one-step silica template-free method. • High specific surface area of 920 m 2 g −1 was achieved for 3-D porous N-doped graphene. • Much higher ORR activity was observed for N-doped graphene than S-doped one in 0.1 M KOH. • The as-prepared catalyst gave a peak power density of 275 mW cm −2 as zinc–air battery cathode. - Abstract: Three-dimensional nanoporous nitrogen-doped graphene (3D-PNG) has been synthesized through a facial one-step synthesis method without additional silica template. The as-prepared 3D-PNGwas used as an electrocatalyst for the oxygen reduction reaction (ORR), which shows excellent electrochemistry performance, demonstrated by half-cell electrochemical evaluation in 0.1 M KOH including prominent ORR activity, four electron-selectivity and remarkable methanol poisoning stability compared to commercial 20%Pt/C catalyst. The physical and surface properties of 3D-PNG catalyst were characterized by scanning electron microscopy (SEM), high-resolution transmission electron microscopy (TEM), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS) and BET surface area analysis. The experiments show that 3D-PNG catalyst possesses super-large specific surface area reaching 920 m 2 g −1 , which is superior to our most recently reported 3D-PNG synthesized by silica template (670 m 2 g −1 ) and other doped graphene catalysts in literature. When used for constructing a zinc–air battery cathode, such an 3D-PNG catalyst can give a discharge peak power density of 275 mW cm −2 . All the results announce a unique procedure to product high-efficiency graphene-based non-noble metal catalyst materials for electrochemical energy devices including both fuel cells and metal–air batteries.

Scalable solution-phase epitaxial growth of symmetry-mismatched heterostructures on two-dimensional crystal soft template.

Science.gov (United States)

Lin, Zhaoyang; Yin, Anxiang; Mao, Jun; Xia, Yi; Kempf, Nicholas; He, Qiyuan; Wang, Yiliu; Chen, Chih-Yen; Zhang, Yanliang; Ozolins, Vidvuds; Ren, Zhifeng; Huang, Yu; Duan, Xiangfeng

2016-10-01

Epitaxial heterostructures with precisely controlled composition and electronic modulation are of central importance for electronics, optoelectronics, thermoelectrics, and catalysis. In general, epitaxial material growth requires identical or nearly identical crystal structures with small misfit in lattice symmetry and parameters and is typically achieved by vapor-phase depositions in vacuum. We report a scalable solution-phase growth of symmetry-mismatched PbSe/Bi 2 Se 3 epitaxial heterostructures by using two-dimensional (2D) Bi 2 Se 3 nanoplates as soft templates. The dangling bond-free surface of 2D Bi 2 Se 3 nanoplates guides the growth of PbSe crystal without requiring a one-to-one match in the atomic structure, which exerts minimal restriction on the epitaxial layer. With a layered structure and weak van der Waals interlayer interaction, the interface layer in the 2D Bi 2 Se 3 nanoplates can deform to accommodate incoming layer, thus functioning as a soft template for symmetry-mismatched epitaxial growth of cubic PbSe crystal on rhombohedral Bi 2 Se 3 nanoplates. We show that a solution chemistry approach can be readily used for the synthesis of gram-scale PbSe/Bi 2 Se 3 epitaxial heterostructures, in which the square PbSe (001) layer forms on the trigonal/hexagonal (0001) plane of Bi 2 Se 3 nanoplates. We further show that the resulted PbSe/Bi 2 Se 3 heterostructures can be readily processed into bulk pellet with considerably suppressed thermal conductivity (0.30 W/m·K at room temperature) while retaining respectable electrical conductivity, together delivering a thermoelectric figure of merit ZT three times higher than that of the pristine Bi 2 Se 3 nanoplates at 575 K. Our study demonstrates a unique epitaxy mode enabled by the 2D nanocrystal soft template via an affordable and scalable solution chemistry approach. It opens up new opportunities for the creation of diverse epitaxial heterostructures with highly disparate structures and functions.

Dynamic basis for dG•dT misincorporation via tautomerization and ionization

Science.gov (United States)

Kimsey, Isaac J.; Szymanski, Eric S.; Zahurancik, Walter J.; Shakya, Anisha; Xue, Yi; Chu, Chia-Chieh; Sathyamoorthy, Bharathwaj; Suo, Zucai; Al-Hashimi, Hashim M.

2018-02-01

Tautomeric and anionic Watson-Crick-like mismatches have important roles in replication and translation errors through mechanisms that are not fully understood. Here, using NMR relaxation dispersion, we resolve a sequence-dependent kinetic network connecting G•T/U wobbles with three distinct Watson-Crick mismatches: two rapidly exchanging tautomeric species (Genol•T/UG•Tenol/Uenol population less than 0.4%) and one anionic species (G•T-/U- population around 0.001% at neutral pH). The sequence-dependent tautomerization or ionization step was inserted into a minimal kinetic mechanism for correct incorporation during replication after the initial binding of the nucleotide, leading to accurate predictions of the probability of dG•dT misincorporation across different polymerases and pH conditions and for a chemically modified nucleotide, and providing mechanisms for sequence-dependent misincorporation. Our results indicate that the energetic penalty for tautomerization and/or ionization accounts for an approximately 10-2 to 10-3-fold discrimination against misincorporation, which proceeds primarily via tautomeric dGenol•dT and dG•dTenol, with contributions from anionic dG•dT- dominant at pH 8.4 and above or for some mutagenic nucleotides.

Anion binding in the C3v-symmetric cavity of a protonated tripodal amine receptor: potentiometric and single crystal X-ray studies.

Science.gov (United States)

Bose, Purnandhu; Ravikumar, I; Ghosh, Pradyut

2011-11-07

Tris(2-aminoethyl)amine (tren) based pentafluorophenyl-substituted tripodal L, tris[[(2,3,4,5,6-pentafluorobenzyl)amino]ethyl]amine receptor is synthesized in good yield and characterized by single crystal X-ray diffraction analysis. Detailed structural aspects of binding of different anionic guests toward L in its triprotonated form are examined thoroughly. Crystallographic results show binding of fluoride in the C(3v)-symmetric cavity of [H(3)L](3+) where spherical anion fluoride is in tricoordinated geometry via (N-H)(+)···F interaction in the complex [H(3)L(F)]·[F](2)·2H(2)O, (3). In the case of complexes [H(3)L(OTs)]·[OTs](2), (4) and [H(3)L(OTs)]·[NO(3)]·[OTs], (5), tetrahedral p-toluenesulphonate ion is engulfed in the cavity of [H(3)L](3+) via (N-H)(+)···O interactions. Interestingly, complex [(H(3)L)(2)(SiF(6))]·[BF(4)](4)·CH(3)OH·H(2)O, (6) shows encapsulation of octahedral hexafluorosilicate in the dimeric capsular assembly of two [H(3)L](3+) units, via a number of (N-H)(+)···F interactions. The kinetic parameters of L upon binding with different anions are evaluated using a potentiometric study in solution state. The potentiometric titration experiments in a polar protic methanol/water (1:1 v/v) binary solvent system show high affinity of the receptor toward more basic fluoride and acetate anions, with a lesser affinity for other inorganic anions (e.g., chloride, bromide, nitrate, sulfate, dihydrogenphosphate, and p-toluenesulphonate). © 2011 American Chemical Society

Effects of polyamines and methylglyoxal bis(guanylhydrazone) on hepatic nuclear structure and deoxyribonucleic acid template activity.

Science.gov (United States)

Brown, K B; Nelson, N F; Brown, D G

1975-12-01

1. The interaction of polyamines and methylglyoxal bis(guanythydrazone) (1, 1'-[(methylethanediylidene)-dinitrilo]diguanidine) with isolated rat liver nuclei was investigated by electron microscopy. 2. At 4mM, putrescine was without effect; however, spermidine, spermine or methylglyoxal bis(guanythydrazone) resulted in dispersed chromatin and alterations in nucleolar structure. In addition, spermidine or methylglyoxal bis(guanylhydrazone) caused marked aggregation of interchromatin granules. 3. The DNA template property of calf thymus DNA was examined by using DNA polymerases from Escherichia coli, Micrococcus lysodeikticus and calf thymus in the presence of 0-5 mM-amine. 4. In the presence of DNA polymerase, spermine or methylglyoxal bis(guanylhydrazone) inhibited activity, whereas putrescine or spermidine had much less effect or in some cases stimulated [3H]dTMP incorporation. 5. Template activity which was inhibited by spermine or methylglyoxal bis(guanylhydrazone) could be partially restored by additional DNA or enzyme. 6. When mixed with calf thymus DNA, calf thymus histone inhibited template activity as measured with E. coli DNA polymerase. The template activity of such a 'histone-nucleate' could not be restored by putrescine, spermidine, spermine or methylglyoxal bis(guanylhydrazone). 7. DNA template activity of isolated rat liver nuclei was tested by using E. coli DNA polymerase. None of the amines was able to increase the template activity of the nuclear DNA in vitro.

A symmetric, triply interlaced 3-D anionic MOF that exhibits both magnetic order and SMM behaviour.

Science.gov (United States)

Campo, J; Falvello, L R; Forcén-Vázquez, E; Sáenz de Pipaón, C; Palacio, F; Tomás, M

2016-11-14

A newly prepared 3-D polymer of cobalt citrate cubanes bridged by high-spin Co(ii) centres displays both single-molecule magnet (SMM) behaviour and magnetic ordering. Triple interpenetration of the 3-D diamondoid polymers yields a crystalline solid with channels that host cations and free water molecules, with the SMM behaviour of the Co 4 O 4 cores preserved. The octahedrally coordinated Co(ii) bridges are implicated in the onset of magnetic order at an experimentally accessible temperature.

Preliminary application of computer-assisted patient-specific acetabular navigational template for total hip arthroplasty in adult single development dysplasia of the hip.

Science.gov (United States)

Zhang, Yuan Z; Chen, Bin; Lu, Sheng; Yang, Yong; Zhao, Jian M; Liu, Rui; Li, Yan B; Pei, Guo X

2011-12-01

The considerable variation in anatomical abnormalities of hip joints associated with different types of developmental dysplasia of hip (DDH) makes reconstruction in total hip arthroplasty (THA) difficult. It is desirable to create patient-specific designs for THA procedures. In the cases of adult single DDH, an accuracy-improved method has been developed for acetabular cup prosthesis implantation of hip arthroplasty. From October 2007 to November 2008, 22 patients with single DDH (according to the Crowe standard, all dysplasia hips were classified as type I) were scanned with spiral CT pre-operatively. These patients scheduled for THA were randomly assigned to undergo either conventional THA (control group, n = 11) or navigation template implantation (NT group, n = 11). In the NT group, three-dimensional (3D) CT pelvis image data were transferred to a computer workstation and 3D models of the hip were reconstructed using the Mimics software. The 3D models were then processed by the Imageware software. In brief, a template that best fitted the location and shape of the acetabular cup was 'reversely' built from the 3D model, the rotation centre of the pathological hip determined by mirroring that of the healthy site, and a guiding hole in the template was then designed. The navigational templates were manufactured using a rapid prototyping machine. These navigation templates guide acetabular component placement. Based on the predetermined abduction angle 45° and anteversion angle 18°, after 1 year follow-up, the NT group showed significantly smaller differences (1.6° ± 0.4°, 1.9° ± 1.1°) from the predetermined angles than those in the control group (5.8° ± 2.9°, 3.9° ± 2.5°) (P < 0.05). The template designs facilitated accurate placement of acetabular components in dysplasia of acetabulum. The hip's center of rotation in DDH could be established using computer-aided design, which provides a useful method for the accurate

Ab initio studies of O-2(-) (H2O)(n) and O-3(-) (H2O)(n) anionic molecular clusters, n

DEFF Research Database (Denmark)

Bork, Nicolai Christian; Kurten, T.; Enghoff, Martin Andreas Bødker

2011-01-01

that anionic O-2(-)(H2O)n and O-3(-)(H2O)n clusters are thermally stabilized at typical atmospheric conditions for at least n = 5. The first 4 water molecules are strongly bound to the anion due to delocalization of the excess charge while stabilization of more than 4 H2O is due to normal hydrogen bonding....... Although clustering up to 12 H2O, we find that the O-2 and O-3 anions retain at least ca. 80 % of the charge and are located at the surface of the cluster. The O-2(-) and O-3(-) speicies are thus accessible for further reactions. We consider the distributions of cluster sizes as function of altitude before...

A role for the organic anion transporter OAT3 in renal creatinine secretion in mice

Science.gov (United States)

Eraly, Satish A.; Rao, Satish Ramachandra; Gerasimova, Maria; Rose, Michael; Nagle, Megha; Anzai, Naohiko; Smith, Travis; Sharma, Kumar; Nigam, Sanjay K.; Rieg, Timo

2012-01-01

Tubular secretion of the organic cation, creatinine, limits its value as a marker of glomerular filtration rate (GFR) but the molecular determinants of this pathway are unclear. The organic anion transporters, OAT1 and OAT3, are expressed on the basolateral membrane of the proximal tubule and transport organic anions but also neutral compounds and cations. Here, we demonstrate specific uptake of creatinine into mouse mOat1- and mOat3-microinjected Xenopus laevis oocytes at a concentration of 10 μM (i.e., similar to physiological plasma levels), which was inhibited by both probenecid and cimetidine, prototypical competitive inhibitors of organic anion and cation transporters, respectively. Renal creatinine clearance was consistently greater than inulin clearance (as a measure of GFR) in wild-type (WT) mice but not in mice lacking OAT1 (Oat1−/−) and OAT3 (Oat3−/−). WT mice presented renal creatinine net secretion (0.23 ± 0.03 μg/min) which represented 45 ± 6% of total renal creatinine excretion. Mean values for renal creatinine net secretion and renal creatinine secretion fraction were not different from zero in Oat1−/− (−0.03 ± 0.10 μg/min; −3 ± 18%) and Oat3−/− (0.01 ± 0.06 μg/min; −6 ± 19%), with greater variability in Oat1−/−. Expression of OAT3 protein in the renal membranes of Oat1−/− mice was reduced to ∼6% of WT levels, and that of OAT1 in Oat3−/− mice to ∼60%, possibly as a consequence of the genes for Oat1 and Oat3 having adjacent chromosomal locations. Plasma creatinine concentrations of Oat3−/− were elevated in clearance studies under anesthesia but not following brief isoflurane anesthesia, indicating that the former condition enhanced the quantitative contribution of OAT3 for renal creatinine secretion. The results are consistent with a contribution of OAT3 and possibly OAT1 to renal creatinine secretion in mice. PMID:22338083

Dithieno[3,2-a:2',3'-c]phenazine-based Chemical Probe for Anions: A Spectroscopic Study of Binding

KAUST Repository

El-Assaad, Tarek H.; Shiring, Stephen B.; Getmanenko, Yulia A.; Hallal, Kassem M.; Bredas, Jean-Luc; Marder, Seth R; Al-Sayah, Mohammad H.; Kaafarani, Bilal R

2015-01-01

of various anions were examined using UV-vis absorption spectroscopy, fluorescence and 1H NMR titration experiments. Strong binding of 1 to carboxylate, cyanide, fluoride and dihydrogen phosphate anions results in an increase in quantum yield for emission

Biocatalytic synthesis of polymeric nanowires by micellar templates of ionic surfactants

Energy Technology Data Exchange (ETDEWEB)

Nazari, K., E-mail: nazarikh@ripi.ir [Research Institute of Petroleum Industry, NIOC, P.O. Box 14665-137, Tehran (Iran, Islamic Republic of); Chemistry Dept., Shahr Rey Islamic Azad University, P.O. Box 18735-334, Tehran (Iran, Islamic Republic of); Adhami, F.; Najjar-Safari, A.; Salmani, S. [Chemistry Dept., Shahr Rey Islamic Azad University, P.O. Box 18735-334, Tehran (Iran, Islamic Republic of); Mahmoudi, A. [Chemistry Dept., Karaj Islamic Azad University, Karaj (Iran, Islamic Republic of)

2011-07-15

Highlights: {yields} Soft-template production of polyguaiacol nanowire was done by peroxidase enzyme. {yields} Main advantage of this simple method is producing soluble encapsulated nanowires. {yields} Nanowire can be easily precipitated and separated by dilution with distilled water. {yields} Size tuned templates of sodium decyl sulfate (d = 2.7 nm) gave nanowires with d = 2-4 nm. {yields} Dried surfactant-coated wires recover freshly on specified and desired applications. -- Abstract: Micelle-templated polyguaiacol nanowires were successfully prepared via polymerization oxidation of guaiacol (o-methoxy phenol) by peroxidase enzyme in the presence of hydrogen peroxide at mild reaction conditions. The dimensions of the prepared nanowires were controlled by tuning the size and shape of the micelle structure via changing and controlling the type, chain length and molar concentrations of the ionic surfactant. The progress of the reaction and estimation of the size of soft micellar templates were followed by UV-Vis spectroscopy and dynamic light scattering (DLS). The resulting micelle encapsulated or purified polyguaiacol nanowires were characterized using transmission electron microscopy (TEM).

Biocatalytic synthesis of polymeric nanowires by micellar templates of ionic surfactants

International Nuclear Information System (INIS)

Nazari, K.; Adhami, F.; Najjar-Safari, A.; Salmani, S.; Mahmoudi, A.

2011-01-01

Highlights: → Soft-template production of polyguaiacol nanowire was done by peroxidase enzyme. → Main advantage of this simple method is producing soluble encapsulated nanowires. → Nanowire can be easily precipitated and separated by dilution with distilled water. → Size tuned templates of sodium decyl sulfate (d = 2.7 nm) gave nanowires with d = 2-4 nm. → Dried surfactant-coated wires recover freshly on specified and desired applications. -- Abstract: Micelle-templated polyguaiacol nanowires were successfully prepared via polymerization oxidation of guaiacol (o-methoxy phenol) by peroxidase enzyme in the presence of hydrogen peroxide at mild reaction conditions. The dimensions of the prepared nanowires were controlled by tuning the size and shape of the micelle structure via changing and controlling the type, chain length and molar concentrations of the ionic surfactant. The progress of the reaction and estimation of the size of soft micellar templates were followed by UV-Vis spectroscopy and dynamic light scattering (DLS). The resulting micelle encapsulated or purified polyguaiacol nanowires were characterized using transmission electron microscopy (TEM).

Textile-templated electrospun anisotropic scaffolds for regenerative cardiac tissue engineering.

Science.gov (United States)

Şenel Ayaz, H Gözde; Perets, Anat; Ayaz, Hasan; Gilroy, Kyle D; Govindaraj, Muthu; Brookstein, David; Lelkes, Peter I

2014-10-01

For patients with end-stage heart disease, the access to heart transplantation is limited due to the shortage of donor organs and to the potential for rejection of the donated organ. Therefore, current studies focus on bioengineering approaches for creating biomimetic cardiac patches that will assist in restoring cardiac function, by repairing and/or regenerating the intrinsically anisotropic myocardium. In this paper we present a simplified, straightforward approach for creating bioactive anisotropic cardiac patches, based on a combination of bioengineering and textile-manufacturing techniques in concert with nano-biotechnology based tissue-engineering stratagems. Using knitted conventional textiles, made of cotton or polyester yarns as template targets, we successfully electrospun anisotropic three-dimensional scaffolds from poly(lactic-co-glycolic) acid (PLGA), and thermoplastic polycarbonate-urethane (PCU, Bionate(®)). The surface topography and mechanical properties of textile-templated anisotropic scaffolds significantly differed from those of scaffolds electrospun from the same materials onto conventional 2-D flat-target electrospun scaffolds. Anisotropic textile-templated scaffolds electrospun from both PLGA and PCU, supported the adhesion and proliferation of H9C2 cardiac myoblasts cell line, and guided the cardiac tissue-like anisotropic organization of these cells in vitro. All cell-seeded PCU scaffolds exhibited mechanical properties comparable to those of a human heart, but only the cells on the polyester-templated scaffolds exhibited prolonged spontaneous synchronous contractility on the entire engineered construct for 10 days in vitro at a near physiologic frequency of ∼120 bpm. Taken together, the methods described here take advantage of straightforward established textile manufacturing strategies as an efficient and cost-effective approach to engineering 3D anisotropic, elastomeric PCU scaffolds that can serve as a cardiac patch. Copyright �

Emerging Applications of Bedside 3D Printing in Plastic Surgery.

Science.gov (United States)

Chae, Michael P; Rozen, Warren M; McMenamin, Paul G; Findlay, Michael W; Spychal, Robert T; Hunter-Smith, David J

2015-01-01

Modern imaging techniques are an essential component of preoperative planning in plastic and reconstructive surgery. However, conventional modalities, including three-dimensional (3D) reconstructions, are limited by their representation on 2D workstations. 3D printing, also known as rapid prototyping or additive manufacturing, was once the province of industry to fabricate models from a computer-aided design (CAD) in a layer-by-layer manner. The early adopters in clinical practice have embraced the medical imaging-guided 3D-printed biomodels for their ability to provide tactile feedback and a superior appreciation of visuospatial relationship between anatomical structures. With increasing accessibility, investigators are able to convert standard imaging data into a CAD file using various 3D reconstruction softwares and ultimately fabricate 3D models using 3D printing techniques, such as stereolithography, multijet modeling, selective laser sintering, binder jet technique, and fused deposition modeling. However, many clinicians have questioned whether the cost-to-benefit ratio justifies its ongoing use. The cost and size of 3D printers have rapidly decreased over the past decade in parallel with the expiration of key 3D printing patents. Significant improvements in clinical imaging and user-friendly 3D software have permitted computer-aided 3D modeling of anatomical structures and implants without outsourcing in many cases. These developments offer immense potential for the application of 3D printing at the bedside for a variety of clinical applications. In this review, existing uses of 3D printing in plastic surgery practice spanning the spectrum from templates for facial transplantation surgery through to the formation of bespoke craniofacial implants to optimize post-operative esthetics are described. Furthermore, we discuss the potential of 3D printing to become an essential office-based tool in plastic surgery to assist in preoperative planning, developing

Emerging Applications of Bedside 3D Printing in Plastic Surgery

Science.gov (United States)

Chae, Michael P.; Rozen, Warren M.; McMenamin, Paul G.; Findlay, Michael W.; Spychal, Robert T.; Hunter-Smith, David J.

2015-01-01

Modern imaging techniques are an essential component of preoperative planning in plastic and reconstructive surgery. However, conventional modalities, including three-dimensional (3D) reconstructions, are limited by their representation on 2D workstations. 3D printing, also known as rapid prototyping or additive manufacturing, was once the province of industry to fabricate models from a computer-aided design (CAD) in a layer-by-layer manner. The early adopters in clinical practice have embraced the medical imaging-guided 3D-printed biomodels for their ability to provide tactile feedback and a superior appreciation of visuospatial relationship between anatomical structures. With increasing accessibility, investigators are able to convert standard imaging data into a CAD file using various 3D reconstruction softwares and ultimately fabricate 3D models using 3D printing techniques, such as stereolithography, multijet modeling, selective laser sintering, binder jet technique, and fused deposition modeling. However, many clinicians have questioned whether the cost-to-benefit ratio justifies its ongoing use. The cost and size of 3D printers have rapidly decreased over the past decade in parallel with the expiration of key 3D printing patents. Significant improvements in clinical imaging and user-friendly 3D software have permitted computer-aided 3D modeling of anatomical structures and implants without outsourcing in many cases. These developments offer immense potential for the application of 3D printing at the bedside for a variety of clinical applications. In this review, existing uses of 3D printing in plastic surgery practice spanning the spectrum from templates for facial transplantation surgery through to the formation of bespoke craniofacial implants to optimize post-operative esthetics are described. Furthermore, we discuss the potential of 3D printing to become an essential office-based tool in plastic surgery to assist in preoperative planning, developing

Copper(I) coordination compounds with closododecaborate anion

International Nuclear Information System (INIS)

Malinina, E.A.; Drozdova, V.V.; Mustyatsa, V.N.; Goeva, L.V.; Polyakova, I.N.; Votinova, N.A.; Zhizhin, K.Yu.; Kuznetsov, N.T.

2006-01-01

Cu(I) Complexes with closo-dodecaborate anion Cat[CuB 12 H 12 ], where Cat= Cs + , Ph 4 P + , Ph 4 As + , R x NH 4-x + (R=Me, Et, Pr, Bu, X=3-4) are synthesized. Synthesis of complexes was conducted in the copper(II) salt-salt of dodecaborate anion-sulfur dioxide (sodium sulfite) system. Structure of the complex [Cu 2 (NCCH 3 ) 4 B 12 H 12 ] assigned by X-ray structural analysis discloses that B 12 H 12 2- anion enters into the inner sphere of metal-complexing agent, and connection of closo-borate ligand with the metal is caused by the formation of three-centric metal-hydrogen-boron bonds [ru

A 3D Kinematic Measurement of Knee Prosthesis Using X-ray Projection Images

Science.gov (United States)

Hirokawa, Shunji; Ariyoshi, Shogo; Hossain, Mohammad Abrar

We have developed a technique for estimating 3D motion of knee prosthesis from its 2D perspective projections. As Fourier descriptors were used for compact representation of library templates and contours extracted from the prosthetic X-ray images, the entire silhouette contour of each prosthetic component was required. This caused such a problem as our algorithm did not function when the silhouettes of tibio and femoral components overlapped with each other. Here we planned a novel method to overcome it; which was processed in two steps. First, the missing part of silhouette contour due to overlap was interpolated using a free-formed curvature such as Bezier. Then the first step position/orientation estimation was performed. In the next step, a clipping window was set in the projective coordinate so as to separate the overlapped silhouette drawn using the first step estimates. After that the localized library whose templates were clipped in shape was prepared and the second step estimation was performed. Computer model simulation demonstrated sufficient accuracies of position/orientation estimation even for overlapped silhouettes; equivalent to those without overlap.

Two three-dimensional coordination polymers of lead(II) with iminodiacetate and naphthalene-dicarboxylate anions: Synthesis, characterization and luminescence behavior

Energy Technology Data Exchange (ETDEWEB)

Hazari, Debdoot; Jana, Swapan Kumar [Department of Chemistry and Chemical Technology, Vidyasagar University, Midnapore 721 102, West Bengal (India); Fleck, Michel [Institute of Mineralogy and Crystallography, University of Vienna, Geozentrum, Althanstr. 9, A-1090 Vienna (Austria); Zangrando, Ennio [Department of Chemical and Pharmaceutical Sciences, University of Trieste, 34127 Trieste (Italy); Dalai, Sudipta, E-mail: sudipta@mail.vidyasagar.ac.in [Department of Chemistry and Chemical Technology, Vidyasagar University, Midnapore 721 102, West Bengal (India)

2014-11-15

Two lead(II) compounds [Pb{sub 3}(idiac){sub 3}(phen){sub 2}(H{sub 2}O)]·2(H{sub 2}O) (1) and [Pb(ndc)]{sub n} (2), where H{sub 2}idiac=iminodiacetic acid, phen=1,10-phenanthroline and H{sub 2}ndc=naphthalene-2,6-dicarboxylic acid, have been synthesized and structurally characterized. Single crystal X-ray diffraction analysis showed that compound 1 is a discrete trinuclear complex (of two-fold symmetry) which evolves to a supramolecular 3D network via π–π interactions, while in compound 2 the naphthalene dicarboxylate anion act as a linker to form a three dimensional architecture, where the anion adopts a bis-(bidentate bridging) coordination mode connecting four Pb(II) centers. The photoluminescence property of the two complexes has been studied. - graphical abstract: Two new topologically different 1D coordination polymers formed by Pb{sub 4} clusters have been synthesized and characterized by x-ray analysis. The luminescence and thermal properties have been studied. - Highlights: • 1 is a trinuclear complex of Pb(II) growing to 3D network via weak interactions. • In 1, layers of (4,4) rhomboidal topology are identified. • In 2, the ndc anion adopts interesting bis-(bidentate bridging) coordination. • In 2, network is reinforced by C–H…π-ring interactions between the ndc rings.

[Application of computer-aided osteotomy template design in treatment of developmental dysplasia of the hip with steel osteotomy].

Science.gov (United States)

Tong, Kuang; Zhang, Yuanzhi; Zhang, Sheng; Yu, Bin

2013-06-01

To provide an accurate method for osteotomy in the treatment of developmental dysplasia of the hip with steel osteotomy by three-dimensional reconstruction and Reverse Engineering technique. Between January 2011 and December 2012, 13 children with developmental dysplasia of the hip underwent steel osteotomy. 3D CT scan pelvic images were obtained and transferred via a DICOM network into a computer workstation to construct 3D models of the hip using Materialise Mimics 14.1 software in STL format. These models were imported into Imageware 12.0 software for steel osteotomy simulation until a stable hip was attained in the anatomical position for dislocation or subluxation of the hip in older children. The osteotomy navigational templates were designed according to the anatomical features after a stable hip was reconstructed. These navigational templates were manufactured using a rapid prototyping technique. The reconstruction hips in these children show good matching property and acetabulum cover. The computer-aided design of osteotomy template provides personalized and accurate solutions in the treatment of developmental dysplasia of the hip with steel osteotomy in older children.

Fabrication of 3D polypyrrole microstructures and their utilization as electrodes in supercapacitors

Science.gov (United States)

Ho, Vinh; Zhou, Cheng; Kulinsky, Lawrence; Madou, Marc

2013-12-01

We present a novel fabrication method for constructing three-dimensional (3D) conducting microstructures based on the controlled-growth of electrodeposited polypyrrole (PPy) within a lithographically patterned photoresist layer. PPy thin films, post arrays, suspended planes supported by post arrays and multi-layered PPy structures were fabricated. The performance of supercapacitors based on 3D PPy electrodes doped with dodecylbenzene sulfonate (DBS-) and perchlorate (ClO4-) anions was studied using cyclic voltammetry and galvanostatic charge/discharge tests. The highest specific capacitance obtained from the multi-layered PPy(ClO4) electrodes was 401 ± 18 mF cm-2, which is roughly twice as high as the highest specific capacitance of PPy-based supercapacitor reported thus far. The increase in capacitance is the result of higher surface area per unit footprint achieved through the fabrication of multi-layered 3D electrodes.

Accuracy of Computer-Assisted Template-Guided Autotransplantation of Teeth With Custom Three-Dimensional Designed/Printed Surgical Tooling: A Cadaveric Study.

Science.gov (United States)

Anssari Moin, David; Verweij, Jop Pieter; Waars, Hugo; van Merkesteyn, Richard; Wismeijer, Daniel

2017-05-01

The aim of the present cadaveric study was to assess the accuracy of computer-assisted template-guided autotransplantation of teeth with custom 3-dimensional (3D) designed/printed surgical tooling. Ten partially edentulous human mandibular cadavers were scanned using a cone-beam computed tomography (CBCT) system and an intraoral scanning system. The 3D data of these cadavers were imported to specialized software and used to analyze the region of the recipient sites, and the donor teeth were selected. Subsequently, congruent to the donor teeth, custom surgical tooling and surgical-guided templates were designed and 3D printed. The guided osteotomies were performed and the donor teeth transplanted. To evaluate the planned donor teeth positions compared with the transplanted donor teeth positions, the mandibles were scanned again using the CBCT system, and software matching was applied to measure the accuracy of the procedure. The mean angular deflection of the transplanted donor teeth with the planned donor teeth positions was 5.6 ± 5.4°. Comparing the 3D positions of the shoulders, a mean deviation of 3.15 ± 1.16 mm and a mean apical deviation of 2.61 ± 0.78 mm were found. The described method of computer-assisted template-guided autotransplantation of teeth with custom 3D designed/printed surgical tooling could potentially provide a relatively accurate alternative for the currently available treatment approaches. Further research should focus on improving the accuracy of this technique and evaluating the clinical success and advantages of this method. Copyright © 2017 American Association of Oral and Maxillofacial Surgeons. Published by Elsevier Inc. All rights reserved.

MOCVD epitaxy of InAlN on different templates

International Nuclear Information System (INIS)

Yun Lijun; Wei Tongbo; Yan Jianchang; Liu Zhe; Wang Junxi; Li Jinmin

2011-01-01

InAlN epilayers were grown on high quality GaN and AlN templates with the same growth parameters. Measurement results showed that two samples had the same In content of ∼ 16%, while the crystal quality and surface topography of the InAlN epilayer grown on the AlN template, with 282.3 (002) full width at half maximum (FWHM) of rocking curve, 313.5 (102) FWHM, surface roughness of 0.39 nm and V-pit density of 2.8 x 10 8 cm -2 , were better than that of the InAlN epilayer grown on the GaN template, 309.3, 339.1, 0.593 nm and 4.2 x 10 8 cm -2 . A primary conclusion was proposed that both the crystal quality and the surface topography of the InAlN epilayer grown on the AlN template were better than that of the InAlN epilayer grown on the GaN template. Therefore, the AlN template was a better choice than the GaN template for getting high quality InAlN epilayers. (semiconductor materials)

Report Template

DEFF Research Database (Denmark)

Bjørn, Anders; Laurent, Alexis; Owsianiak, Mikołaj

2018-01-01

To ensure consistent reporting of life cycle assessment (LCA), we provide a report template. The report includes elements of an LCA study as recommended but the ILCD Handbook. Illustrative case study reported according to this template is presented in Chap. 39 ....

Molecular structure design and soft template synthesis of aza-, oxaaza- and thiaazamacrocyclic metal chelates in the gelatin matrix

Directory of Open Access Journals (Sweden)

Oleg V. Mikhailov

2017-01-01

Full Text Available The data about of soft template synthesis proceeding in gelatin matrices in [3d-element M(II ion – (N,S- or (N,O,S-ambidentate ligson – mono- or dicarbonyl ligson] systems, have been considered and discussed. The chemical nature of the final products of template synthesis formed under these specific conditions, has been compared with the chemical nature of the final products formed by template synthesis in solutions. It has been noted that in many cases, the nature and chemical composition of these products differ substantially. Specific features of the DFT calculated molecular structures of the macrocyclic compounds that can be formed due to the template synthesis in the systems indicated above, have been discussed, too. The review covers the period 1990–2015.

Anions in Cometary Comae

Science.gov (United States)

Charnley, Steven B.

2011-01-01

The presence of negative ions (anions) in cometary comae is known from Giotto mass spectrometry of IP/Halley. The anions 0-, OH-, C-, CH- and CN- have been detected, as well as unidentified anions with masses 22-65 and 85-110 amu (Chaizy et al. 1991). Organic molecular anions are known to have a significant impact on the charge balance of interstellar clouds and circumstellar envelopes and have been shown to act as catalysts for the gas-phase synthesis of larger hydrocarbon molecules in the ISM, but their importance in cometary comae has not yet been explored. We present details of the first attempt to model the chemistry of anions in cometary comae. Based on the combined chemical and hydro dynamical model of Rodgers & Charnley (2002), we investigate the role of large carbon-chain anions in cometary coma chemistry. We calculate the effects of these anions on coma thermodynamics, charge balance and examine their impact on molecule formation.

3D carbon fiber mats/nano-Fe3O4 hybrid material with high electromagnetic shielding performance

Science.gov (United States)

Zhan, Yingqing; Long, Zhihang; Wan, Xinyi; Zhang, Jiemin; He, Shuangjiang; He, Yi

2018-06-01

To obtain high-performance electromagnetic shielding materials, structure and morphology are two key factors. We here developed an efficient and facial method to prepare high-performance 3D carbon nanofiber mats (CFM)/Fe3O4 hybrid electromagnetic shielding materials. For this purpose, the CFM were chemically modified by mussel-inspired poly-dopamine coating, which were further used as templates for decoration of Fe3O4 nanoparticles via solvothermal route. It was found that the Fe3O4 nano-spheres with diameters of 200-250 nm were uniformly coated on the surface of 3D carbon nanofibers. More importantly, the morphology and structure of resulting 3D carbon nanofiber mats/Fe3O4 hybrids could be easily controlled by altering the experiment parameters, which were examined by FT-IR, XPS, TGA, XRD, SEM, and TEM. The measured magnetic properties showed that saturation magnetism and coercivity increased from 13.4 to 39.7 emu/g and 85.3 to 104.6 Oe, respectively. The lowest reflectivity of resulting hybrid was calculated to be -47 dB at 10.0 GHz (2.5 mm). In addition, the reflectivity of 3D carbon nanofiber mats/Fe3O4 hybrid was less than -25 dB in the range of 7-13 GHz. Moreover, the resulting 3D carbon nanofiber mats/Fe3O4 hybrid exhibited an EMI shielding performance of -62.6 dB in the frequency range of 8.2-12.4 GHz. Therefore, 3D carbon fiber mats/Fe3O4 hybrids can be ideal EMI materials with strong absorption, low density, and wide absorption range.

Anion binding in biological systems

Energy Technology Data Exchange (ETDEWEB)

Feiters, Martin C [Department of Organic Chemistry, Institute for Molecules and Materials, Faculty of Science, Radboud University Nijmegen, Heyendaalseweg 135, 6525 AJ Nijmegen (Netherlands); Meyer-Klaucke, Wolfram [EMBL Hamburg Outstation at DESY, Notkestrasse 85, D-22607 Hamburg (Germany); Kostenko, Alexander V; Soldatov, Alexander V [Faculty of Physics, Southern Federal University, Sorge 5, Rostov-na-Donu, 344090 (Russian Federation); Leblanc, Catherine; Michel, Gurvan; Potin, Philippe [Centre National de la Recherche Scientifique and Universite Pierre et Marie Curie Paris-VI, Station Biologique de Roscoff, Place Georges Teissier, BP 74, F-29682 Roscoff cedex, Bretagne (France); Kuepper, Frithjof C [Scottish Association for Marine Science, Dunstaffnage Marine Laboratory, Oban, Argyll PA37 1QA, Scotland (United Kingdom); Hollenstein, Kaspar; Locher, Kaspar P [Institute of Molecular Biology and Biophysics, ETH Zuerich, Schafmattstrasse 20, Zuerich, 8093 (Switzerland); Bevers, Loes E; Hagedoorn, Peter-Leon; Hagen, Wilfred R, E-mail: m.feiters@science.ru.n [Department of Biotechnology, Delft University of Technology, Julianalaan 67, 2628 BC Delft (Netherlands)

2009-11-15

We compare aspects of biological X-ray absorption spectroscopy (XAS) studies of cations and anions, and report on some examples of anion binding in biological systems. Brown algae such as Laminaria digitata (oarweed) are effective accumulators of I from seawater, with tissue concentrations exceeding 50 mM, and the vanadate-containing enzyme haloperoxidase is implicated in halide accumulation. We have studied the chemical state of iodine and its biological role in Laminaria at the I K edge, and bromoperoxidase from Ascophyllum nodosum (knotted wrack) at the Br K edge. Mo is essential for many forms of life; W only for certain archaea, such as Archaeoglobus fulgidus and the hyperthermophilic archaeon Pyrococcus furiosus, and some bacteria. The metals are bound and transported as their oxo-anions, molybdate and tungstate, which are similar in size. The transport protein WtpA from P. furiosus binds tungstate more strongly than molybdate, and is related in sequence to Archaeoglobus fulgidus ModA, of which a crystal structure is known. We have measured A. fulgidus ModA with tungstate at the W L{sub 3} (2p{sub 3/2}) edge, and compared the results with the refined crystal structure. XAS studies of anion binding are feasible even if only weak interactions are present, are biologically relevant, and give new insights in the spectroscopy.