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Symposium BB - From Theory to Experiment: Advances in engineering materials (Oral)
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| Abstracts |
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Title |
Room |
Schedule |
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Monday,
September 21
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CHAIR PERSON: J. R. Sambrano
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PBB12
invited |
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The modeling of materials ad of the formation of materials
Marco Antonio Chaer (UFRJ)
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Segóvia I |
09:30 - 10:15 |
| BB560 |
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Adsorption and Catalysis within Porous Materials: A Computational Approach
Ricardo Luiz Longo (UFPE),
Diego de Paula Santos (UFPE),
Ênio Dikran Vasconcelos Bruce (UFPE),
Maria Carolina Pacheco Lima (UFPE) and
Marcus Vinícius Pereira dos Santos (UFPE)
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Segóvia I |
10:15 - 10:30 |
| BB651 |
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Microstructural and Electrochemistry Study of La0.50Li0.50TiO3
Beatriz Antoniassi (UNESP/Bauru),
Alejandra Hortencia Miranda González (UNESP) and
Carlos Frederico de Oliveira Graeff (UNESP)
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Segóvia I |
10:30 - 10:45 |
| BB555 |
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SnO2 Supported on Vermiculite for Biodiesel Production
Herbet Bezerra Sales (UFPB),
Francisco Savio Mendes Sinfronio (UFPB),
Maria Gardenia Fonseca (UFPB),
Danieli Gomes Lima Cavalcante (UFPB),
Severino Jackoson Gomes Lima (UFPB),
Antonio Gouveia Souza (UFPB) and
Ieda Maria Garcia dos Santos (UFPB)
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Segóvia I |
10:45 - 11:00 |
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Coffee Break |
11:00 - 11:30 |
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CHAIR PERSON: W. A. Lester Jr.
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PBB6
invited |
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Structural disorder and its effects on the electrical and optical properties of perovskite materials
Jose A Varela (UNESP)
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Segóvia I |
11:30 - 12:00 |
| BB564 |
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Evaluation of density-functionals to study the emission spectra of cationic and anionic dyes
Fernanda Bettanin (CCNH/UFABC),
Janice Rodrigues Perussi (IQSC/USP),
Albérico Borges Ferreira Da Silva (IQSC/USP) and
Paula Homem-de-Mello (CCNH/UFABC)
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Segóvia I |
12:00 - 12:15 |
| BB547 |
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Interactions of gases on the surface of carbon nanotubos of the armchair and zigzag type, using AM1, MNDO, HF and DFT methods with 3-21G, 6-31G and Huzinaga basis sets
Marcos dos Reis vargas (UEG),
José Divino dos Santos (UEG),
João Batista Lopes Martins (UnB),
Elson Longo (Unesp-Araraquara) and
Carlton Anthony Taft (CBPF)
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Segóvia I |
12:15 - 12:30 |
| BB638 |
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Light grout compositions containing calcareous quarry and clay minerals for oilwell cementing
Maria Luiza Lopes de Oliveira Santos (UFRN),
Priscila Siqueira de Gouveia (UFRN),
Antonio Eduardo Martinelli (UFRN),
Dulce Maria Araujo Melo (UFRN),
Marcus Antonio de Freitas Melo (UFRN) and
Kellyane Alves (UFRN)
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Segóvia I |
12:30 - 12:45 |
| BB514 |
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Time Dependent Density Functional Theory applied to study the optical absorption of PPP and PT oligomers
Raphaella Bahia Soares Cabral (UFSJ) and
Horacio Wagner Leite Alves (UFSJ)
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Segóvia I |
12:45 - 13:00 |
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Lunch |
13:00 - 14:30 |
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CHAIR PERSON: V. Bouquet
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PBB10
invited |
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Switching Mode Infrared Pyroelectric Detection for Focal Plane Arrays
carlos Paz Araujo (Univ Colorado) and
Ricardo Unglaub (Univ Colorado)
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Segóvia I |
14:30 - 15:00 |
| BB688 |
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Fractal Description of Fracture Surfaces of TiO2 Ceramic Materials by Digital Image Processing
Ana Lúcia Horovistiz (UNESP),
Sílvia Shibata (UNESP),
Camila Cristina Silva Prado (UNESP) and
Luis Rogerio Oliveira Hein (UNESP)
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Segóvia I |
15:00 - 15:15 |
| BB682 |
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Yttria-stabilized zirconia thick films prepared by mixed method (alcoholic suspension and polymerization route)
Paulo Roberto Baracho (UFPE),
Eliana Navarro dos Santos Muccillo (IPEN) and
Ingrid Távora Weber (UFPE)
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Segóvia I |
15:15 - 15:30 |
| BB576 |
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The non-extensive spinodal line: implications for the early stage solid-solid precipitation in alloys
Claudio Geraldo Schon (EPUSP),
Toru Miyazaki (Nagoya Inst Tech) and
Silvio Roberto de Azevedo Salinas (IFUSP)
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Segóvia I |
15:30 - 15:45 |
| BB654 |
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Grain size and magnetic properties of steel
fernando Jose gomes Landgraf (USP),
João Ricardo Filipini Silveira (USP),
Danniely Melo Ribeiro (UFPB),
Eric Seiji Yamasaki (USP) and
Guilherme Daisuke Sato (USP)
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Segóvia I |
15:45 - 16:00 |
PBB13
invited |
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New Catalytic Materials for Biodiesel Production
donato aranda (UFRJ)
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Segóvia I |
16:00 - 16:30 |
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Tuesday,
September 22
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CHAIR PERSON: R. Longo
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PBB2
invited |
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Understanding the Formation Mechanism in Solution Crystallization of Mesocrystals. A Dialog of Theory with Experiment
Juan Andres (Universitat Jaume I)
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Segóvia I |
09:30 - 10:15 |
| BB556 |
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Persistent luminescence BaAl2O4:Eu2+,Dy3+ phosphor incorporated in silica: water resistance
Ana Valéria Santos de Lourenço (IQ/USP-SP),
Lucas Carvalho Velozo Rodrigues (IQ/USP-SP),
Cláudia Akemi Kodaira (IPEN),
Roberval Stefani (IQ/USP-SP),
Hermi Felinto Brito (IQ/USP-SP),
Maria Cláudia França da Cunha Felinto (IPEN) and
jorma P K Holsa (University of Turku)
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Segóvia I |
10:15 - 10:30 |
| BB627 |
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Photoluminescence in the SrTi1-xNdxO3 System
Márcia Rejane Santos do Silva (UFPB),
Elaine Cristina Paris (UFPB),
Paulo Sérgio Pizani (UFSCar),
Maximo Siu Li (IFSC-USP),
Elson Longo (Unesp-Araraquara),
Antonio Gouveia Souza (UFPB) and
Ieda Maria Garcia dos Santos (UFPB)
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Segóvia I |
10:30 - 10:45 |
| BB600 |
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Expanding new materials and strategies to develop biotechnological processes in mature oil fields
Paulo Fernando Almeida (UFBA)
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Segóvia I |
10:45 - 11:00 |
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Coffee Break |
11:00 - 11:30 |
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CHAIR PERSON: C. Zicovich-Wilson
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PBB14
invited |
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Semiempirical models: on the way tocombinatorial molecular design,large metal complexes architecture, and nanoscale bioassemblies
Alfredo Mayall Simas (UFPe)
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Segóvia I |
11:30 - 12:00 |
| BB595 |
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Electronic properties of hydrazones: planning new complexes for spectrophotometric analysis
Sana Abou Mrad (CCNH/UFABC),
Bruno Caleffi (CCNH/UFABC),
Ivanise Gaubeur (CCNH/UFABC) and
Paula Homem-de-Mello (CCNH/UFABC)
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Segóvia I |
12:00 - 12:15 |
| BB551 |
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Energy density of the silicon ball-lightning-like luminous balls
Gerson Silva Paiva (CBPF),
A C Pavao (UFPE),
Yuhua Zhang (CBPF),
Joacy Ferreira (UFPE),
Marcus Vinícius Pereira dos Santos (UFPE) and
Carlton Anthony Taft (CBPF)
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Segóvia I |
12:15 - 12:30 |
| BB573 |
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Structural and electronic properties of aggregates and crystals formed from Ti@Si16, Sc@Si16K, and V@Si16F super-molecular units: a first principles study
María Begoña Torres (Universidad de Burgos),
Eva María Fernández (ICMM-Madrid CSIC) and
Luis Carlos Balbás (Universidad de Valladolid)
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Segóvia I |
12:30 - 12:45 |
| BB594 |
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Color tuning systems of polymer doped with rare earth complexes
Jiang Kai (IQ/USP-SP),
Roberval Stefani (IQ/USP-SP),
Maria Cláudia França da Cunha Felinto (IPEN) and
Hermi Felinto Brito (IQ/USP-SP)
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Segóvia I |
12:45 - 13:00 |
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Lunch |
13:00 - 14:30 |
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CHAIR PERSON: J. D. Santos
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PBB17
invited |
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Recent advances in tunable materials development
Danilo Suvorov (Jozef Stefan Institute) and
Matjaz Spreitzer (Jozef Stefan Institute)
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Segóvia I |
14:30 - 15:00 |
| BB526 |
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Interaction of H2 and CO with zinc oxide nanotubes
Eduardo Moraes (UEG),
José Divino dos Santos (UEG),
João Batista Lopes Martins (UnB),
Carlton Anthony Taft (CBPF) and
Elson Longo (Unesp-Araraquara)
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Segóvia I |
15:00 - 15:15 |
| BB513 |
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Theoretical study of the As surfactant effect on the nitridation of GaAs (001) surfaces
Ranyele Amorim Martins (UFSJ),
Alda de Paiva Castro (UFSJ) and
Horacio Wagner Leite Alves (UFSJ)
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Segóvia I |
15:15 - 15:30 |
| BB516 |
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Electronic structure calculations for Pt-Sn intermetallic phases
Leandro Moreira de Campos Pinto (UNESP),
Vinícius Bertuzzo Lima (UNESP) and
Antonio Carlos Dias Ângelo (UNESP)
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Segóvia I |
15:30 - 15:45 |
| BB567 |
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Broken symmetry calculations of magnetic coupling constants in complexes of [M(PHTFAC)2(NITpPy)] (M=Co, Mn, Cu)
Antonio da Silva Florencio (UFF),
Denise Almeida Souza (UFF),
Maria das Graças Fialho Vaz (UFF) and
José Walkimar de Mesquita Carneiro (UFF)
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Segóvia I |
15:45 - 16:00 |
PBB4
invited |
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Energy density calculations of the silicon ball-lightning-like
Antonio Carlos Pavão (UFPE)
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Segóvia I |
16:00 - 16:30 |
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Wednesday,
September 23
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CHAIR PERSON: V. Bouquet
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PBB16
invited |
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Computer Modelling as a Tool in the Chemistry of Materials
Richard Catlow (U C London)
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Segóvia I |
09:30 - 10:15 |
| BB618 |
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Theorectical study of FeO2
Nelson H Morgon (UNICAMP)
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Segóvia I |
10:15 - 10:30 |
| BB550 |
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The molecular basis for the behavior of Niobia species in oxidation reaction probedby theoretical calculations and experimental techniques
Teodorico Castro Ramalho (UFLA),
Luiz C A Oliveira (UFLA),
Kele T G Carvalho (UFLA),
Eugenio F Souza (UFLA) and
Elaine F F da Cunha (UFLA)
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Segóvia I |
10:30 - 10:45 |
| BB620 |
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Photoluminescence in the SrSnO3:Nd3+ perovskite
Soraia Carvalho de Souza (UFPB),
Fagner T Gomes Vieira (UFPB),
Elaine Cristina Paris (LIEC - UFSCar),
Maximo Siu Li (USP-São Carlos),
Elson Longo (Unesp-Araraquara),
Antonio Gouveia Souza (UFPB) and
Ieda Maria Garcia dos Santos (UFPB)
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Segóvia I |
10:45 - 11:00 |
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Coffee Break |
11:00 - 11:30 |
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CHAIR PERSON: A. C. Pavao
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PBB15
invited |
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The roles of fluoride in the synthesis of silica zeolites: Periodic quantum chemical studies
Claudio M Zicovich-Wilson (Univ. Cuernavaca)
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Segóvia I |
11:30 - 12:00 |
| BB512 |
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Gas separation unit: simulation and characterization of the adsorbent
Gisele Souza Alves (Unicamp) and
Antonio Carlos Luz Lisbôa (Unicamp)
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Segóvia I |
12:00 - 12:15 |
| BB609 |
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Synthesis of Ca1-xSrxSnO3 thin films by Pulsed Laser Deposition
Mary Cristina Ferreira Alves (Université Rennes1/UFPB),
Stephanie Boursicot (Université Rennes1),
Valerie Bouquet (Université Rennes1),
Stephanie Deputier (Université Rennes1),
Maryline Guilloux-Viry (Université Rennes1),
Ieda Maria Garcia dos Santos (UFPB) and
Antonio Gouveia Souza (UFPB)
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Segóvia I |
12:15 - 12:30 |
| BB504 |
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A Theoretical investigation of magnetic, optical and electron-conduction properties of transition metal nanowires
Yuhua Zhang,
X Q Zhang,
H Li and
Carlton Anthony Taft
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Segóvia I |
12:30 - 12:45 |
| BB538 |
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Modification of the rutile plane of [(SnO2)n]m to a nanotube
Marcio Douvel Ferreira (UEG),
José Divino dos Santos (UEG),
Carlton Anthony Taft (CBPF),
Elson Longo (Unesp-Araraquara) and
João Batista Lopes Martins (UnB)
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Segóvia I |
12:45 - 13:00 |
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Thursday,
September 24
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CHAIR PERSON: F. Illas
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PBB3
invited |
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The special properties of oxide ultrathin films on metals
Gianfranco Pacchioni (Unimib)
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Segóvia I |
09:30 - 10:15 |
| BB703 |
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New Technologies Based on Biological Catalysis
Diego Barreto Gomes (UFRJ),
Arlan da Silva Gonçalves (UFRJ),
Rafael Cássio Bernardi (UFRJ),
Pedro Lapido Loureiro (UFRJ),
Chenghong Lei,
Thereza Amélia Soares (PNL) and
Pedro Geraldo Pascutti (UFRJ)
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Segóvia I |
10:15 - 10:30 |
| BB681 |
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Theoretical and experimental analysis of Jatropha oil transesterification by Heterogeneous Basic Catalysts
Neyda Om Tapanes (UFRJ),
Donato Alexandre Gomes Aranda (UFRJ) and
José Walkimar de Mesquita Carneiro (UFF)
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Segóvia I |
10:30 - 10:45 |
| BB583 |
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Aluminosilicate Nanotubes - Imogolite and Halloysite
Luciana Guimarães (UFMG),
Andrey N Enyashin (Russia),
Gotthard Seifert (TU-Dresden) and
Hélio Anderson Duarte (UFMG)
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Segóvia I |
10:45 - 11:00 |
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Coffee Break |
11:00 - 11:30 |
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CHAIR PERSON: J. W. Carneiro
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PBB9
invited |
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Mechanism of Surface Reactions: Insights from First Principles Calculations
Javier F Sanz (Universidad de Sevilla)
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Segóvia I |
11:30 - 12:00 |
| BB699 |
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Relativistic Electronic Structure of Tantalum Metallocavitands
Alvaro Rafael Muñoz-Castro (UNAB),
Desmond Mac-Leod Carey (UNAB) and
Ramiro Arratia-Perez (UNAB)
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Segóvia I |
12:00 - 12:15 |
| BB648 |
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Adsorption of CO molecules on MAunO2+ oxidized doped gold clusters (M = Ti, Fe; n = 1, 4-7). A theoretical DFT study.
Eva María Fernández (ICMM, Madrid (CSIC)),
María Begoña Torres (Universidad de Burgos) and
Luis Carlos Balbás (Universidad de Valladolid)
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Segóvia I |
12:15 - 12:30 |
| BB534 |
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Interaction of BUCKYBALLS in (100) planes of FULLERITES [C60]5, [C70]5, [C80]5 and [C96]5: Analysis of the HOMO-LUMO, charges, distances, dipoles, using the MNDO, HF and DFT methods with Huzinaga 6-31G basis set
Marcos dos Reis vargas (UEG),
José Divino dos Santos (UEG),
João Batista Lopes Martins (UnB),
Elson Longo (Unesp-Araraquara) and
Carlton Anthony Taft (CBPF)
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Segóvia I |
12:30 - 12:45 |
| BB646 |
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Tailoring Microcellular Biomorphic Ceramic Composites: a Computational Fluid Dynamic Approach
CÍNTIA SOARES (UFSC / CTC / EQA),
Luismar Marques Porto (UFSC / CTC / EQA),
DACHAMIR HOTZA (UFSC / CTC / EQA) and
Carlos Renato Rambo (UFSC / CTC / EQA)
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Segóvia I |
12:45 - 13:00 |
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Lunch |
13:00 - 14:30 |
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CHAIR PERSON: W. A. Lester Jr.
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PBB11
invited |
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The Influence of Biaxial Strain Ratio and Strain Range on Crack Growth Mode and Crack Shape
Timothy H Topper (University of Waterloo),
John JF Bonnen (Ford Motor Company),
Mohamed Khalil (Bombardier) and
Ahmad Varvani-Faharani (Ryerson University)
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Segóvia I |
14:30 - 15:00 |
| BB579 |
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Influence of the modifier cation in the photoluminescent emission of Zn1-XCoXWO4
Jailson Machado Ferreira (IFPB),
José Waldo Martinez Espinoza (UFSCar),
Maria Aldeiza Meireles Almeida Maurera (UFPB),
Elson Longo (Unesp-Araraquara),
Paulo Sérgio Pizani (UFSCar),
Ieda Maria Garcia dos Santos (UFPB) and
Antonio Gouveia Souza (UFPB)
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Segóvia I |
15:00 - 15:15 |
| BB683 |
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Influence of the Fiber Mat Compaction on the Permeability of Hybrid Composites
Sandro Campos Amico (UFRGS),
Tiago de M Schmidt (UFRGS),
Rafael DS Silva (UFRGS) and
Thiago M Goss (UFRGS)
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Segóvia I |
15:15 - 15:30 |
| BB621 |
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Orientation, morphology and photocatalytic properties of ZnO thin films grown by PLD with or without oxygen on various substrates
Vanessa Farias Silva (Université Rennes1/UFPE),
Stephanie Deputier (Université Rennes1),
Valerie Bouquet (Université Rennes1),
Sophie Ollivier (Université Rennes1),
Maryline Guilloux-Viry (Université Rennes1),
Valdinete Lins da Silva (UFPE) and
Ingrid Távora Weber (UFPE)
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Segóvia I |
15:45 - 16:00 |
PBB7
invited |
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SIMULATING ADSORPTION PHENOMENA ON SMALL CLUSTERS
Jose W Carneiro (UFF)
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Segóvia I |
16:00 - 16:30 |
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Friday,
September 25
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CHAIR PERSON: J. Sanz
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PBB1
invited |
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Electronic and magnetic structure of LaOAsFe: similarities and differences between pnictides and cuprate superconducting parent compounds
Francesc Illas (Universitat de Barcelona)
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Segóvia I |
09:30 - 10:15 |
| BB704 |
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The Use of Polyester/Glass Fiber Residues as Fillers for Composites
Sandro Campos Amico (UFRGS),
Lais S Vasconcelos (UFRN),
Clarissa C Angrizani (UFRGS),
J R Souza (UFRN) and
J TN Medeiros (UFRN)
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Segóvia I |
10:15 - 10:30 |
| BB707 |
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Ultrasound as a Probe of Plasticity? Theory
Fernando Lund,
Agnes Maurel,
Vincent Pagneux and
Felipe Barra
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Segóvia I |
10:30 - 10:45 |
| BB708 |
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Ultrasound as a Probe of Plasticity? Resonant Acoustic Spectroscopy Measurements with Aluminum
Fernando Lund,
Felipe Barra,
Maria Teresa Cerda,
Andres Caru,
Rodrigo Espinoza,
Alejandro Jara and
Nicolas Mujica
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Segóvia I |
10:45 - 11:00 |
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Coffee Break |
11:00 - 11:30 |
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CHAIR PERSON: J. R. Sambrano
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PBB5
invited |
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Theoretical study of adsorbed molecules over ZnO surfaces.
João B.L. Martins (UnB)
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Segóvia I |
11:30 - 12:00 |
| BB619 |
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Determination of the optimal factors for the process of contraction obtained for ceramic electrical insulation way conventional and microwave
Natalia Isabel Jaramillo (Universidad Nacional),
Juan Fernando Montoya (Universidad Nacional) and
Jairo Humberto Marin (Universidad Nacional)
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Segóvia I |
12:00 - 12:15 |
| BB666 |
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Damage in adhesive joints during Impact fatigue
Juan Pablo Casas (Uniandes),
I A Ashcroft (Lboro) and
V V Silberschmidt (Lboro)
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Segóvia I |
12:15 - 12:30 |
| BB690 |
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Gelatin and DNA-based ionic conducting membranes
Agnieszka Pawlicka (IQSC-USP) and
Alessandra Firmino (IQSC-USP)
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Segóvia I |
12:30 - 12:45 |
| BB518 |
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Catalytic Ammoxidation of o-Xylene to Phthalonitrile in Vapour Phase
Prem Nath Tiwari (BHU),
Priyank Maheshwari (BHU) and
Jitendra Kumar (BHU)
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Segóvia I |
12:45 - 13:00 |
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Lunch |
13:00 - 14:30 |
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CHAIR PERSON: J. D. Santos
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PBB8
invited |
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DFT calculations of isotopic (including Ps) effects in water clusters
José Rachid Mohallem (UFMG)
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Segóvia I |
14:30 - 15:00 |
