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| Session: 09.22, 18:30 to 20:30 - Room: Louvre |
Chair Person: K. Rajan and Jose Pedro Rino |
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| Y - Computational Modeling and Data Driven Materials Discovery |
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Y501 - MORPHOLOGICAL STUDY OF SEAL ROCKS USING NITROGEN ADSORPTION ISOTHERMS
Mayka Schmitt (UFSC),
Celso Peres Fernandes (UFSC),
José Antônio Bellini Cunha Neto (UFSC),
Fabiano Gilberto Wolf (UFSC) and
Rafael Carlos Pereira (UFSC)
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Y506 - Models Analysis of the Hydrogenation Reaction of Sucrose for the Production of Sorbitol and Mannitol
Leôncio Diógenes Tavares Câmara (IPRJ-UERJ),
Leôncio Diógenes Tavares Câmara (IPRJ-UERJ) and
Donato Alexandre Gomes Aranda (UFRJ)
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Y507 - NUMERICAL MODELLING OF THE INTERACTION OF SPHERICAL PARTICLES WITH AN ADVANCING CONVEX SOLIDIFYING FRONT
Eliana Mabel Agaliotis (Conicet- UNaM),
Mario Roberto Rosenberger (Conicet- UNaM),
Alicia Esther Ares (Conicet- UNaM) and
Carlos Enrique Schvezov (Conicet- UNaM)
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Y509 - Molecular dynamics calculations of InSb nanowires thermal conductivity
Giovano de Oliveira Cardozo (UFSCar) and
José Pedro Rino (UFSCar)
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Y510 - Molecular Dynamics Simulation in CaTiO3
James Alves Souza (UFSCar) and
José Pedro Rino (UFSCar)
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Y512 - Computer Simulation of the Natural Gas Adsorption on New Metal-Organic Frameworks (MOFs) Porous Materials
Ênio Dikran Vasconcelos Bruce (UFPE),
Elisa Soares Leite (UFPE) and
Ricardo Luiz Longo (UFPE)
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Y513 - Nernst-Planck-Poisson modelling of properties and electrochemical response of sensing materials
Jerzy Janusz Jasielec (Åbo Akademi University),
Tomasz Sokalski (Åbo Akademi University),
Robert Filipek (AGH-UST) and
Andrzej Lewenstam (Åbo Akademi University)
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Y517 - Multi-coating inhomogeneities micromechanical model for the effective thermo-electro-mechanical properties of piezoelectric composite materials.
Fabio Biscani (CRP-HT, POLITO) and
Yao Koutsawa (CRP-HT)
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Y521 - Composition of complex amorphous insulators from ab initio calculations and X-ray photoelectron spectra
Alexis Adolfo Amézaga (UACH - GNM),
Erik Holmstrom (UACH),
Raquel Lizárraga (UACH) and
Eduardo Menéndez-Proupin (GNM (U de Chile))
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Y522 - Ferroelectric and piezoelectric properties of SrBi2Ta2O9
Rodrigo Machado (IFIR, Argentina),
Marcelo Claudio Sepliarsky (IFIR, Argentina) and
Marcelo Gabriel Stachiotti (IFIR, Argentina)
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Y523 - ZN SUBSTITUTION ON HYDROXYAPATITE 001 SURFACES
Maria Oswald Machado Matos (PUC-Rio),
JOICE TERRA (CBPF) and
DONALD ELLIS (Northwestern University)
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Y525 - Structural and vibrational properties of amorphous GeO2 under pressure: a molecular dynamics study
Joaquín Andrés Peralta (Universidad de Chile) and
Gonzalo Javier Gutierrez (Universidad de Chile)
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Y526 - Magnetic and electronic properties of V doped GaN: An ab initio study
Rafael Julian Gonzalez Hernandez (Univ del Norte),
William Rafael Lopez (Univ del Norte),
Fabio E Fajardo (Univ nacional de Colombia) and
Jairo Arbey Rodriguez (Univ nacional de Colombia)
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Y527 - Water Influence in Fe(100) corrosion process using MD simulation
Flaviano Williams Fernandes (ITA),
Bruno Cecarelli (ITA),
Choyu Otani (ITA) and
Gilmar Patrocínio Thim (ITA)
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Y528 - Modeling of carbides precipitation during weld solidification of solid solution strengthened Ni-Cr-Fe alloys with Hf, Mo and Nb additions
Jimy Unfried (LNLS - Unicamp),
Eduardo Bertoni Fonseca (LNLS - Unicamp) and
Antonio Jose Ramirez (LNLS)
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Y529 - First principle based phase stability in PMN-xPT
Marcelo Claudio Sepliarsky (IFIR) and
Ronald E Cohen (CIW)
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Y530 - Theoretical Study of a Quantum Dot Interacting with Different Functionalizers
Elisa Soares Leite (ufpe),
Jeanlex Soares Souza (ufce),
Kilmara Carvalho,
Aluízio Junior,
Adriana Fontes,
Patrícia Farias and
Beate Santos
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Y531 - Molecular and electronic structure of sulfonic acid/platinum cluster systems
Robson Pacheco Pereira (GMCE / UEZO) and
Ana María Rocco (UFRJ)
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Y533 - Theoretical quantum-chemical study of the interaction of Mo6+-porphyrin with O2
Cleuton De Souza Silva (UFAM-Itacoatiara),
Kelson Mota Teixeira Oliveira (UFAM),
Moacyr Comar Jr (UFAM),
Elson Almeida Souza (UFAM),
Vera Lucia da Silva Marinho (UFAM) and
Raimundo Ribeiro Passos (UFAM)
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Y535 - Corrosion Localized Study in ABNT 310S Stainless Steel Austenitic After Exposition in Salt Spray
José Wilson Silva (UNESP),
Rosinei Batista Ribeiro (UNESP),
Eduardo Noberto Codaro (UNESP) and
Luis Rogerio de Oliveira Hein (UNESP)
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Y536 - Ab initio study of structural and electronic properties of (0001) RuN/GaN short-period superlattices
Rafael Julian Gonzalez Hernandez (Univ del Norte),
Cesar Ortega (Univ de Cordoba),
William Rafael Lopez (Univ del Norte) and
Jairo Arbey Rodriguez (Univ nacional de Colombia)
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Y538 - Theoretical Study of the Colloidal Stability of Metal Oxide Nanoparticles by means of Molecular Dynamics Simulations
Osmair Vital Oliveira (UFSCar),
Andre Farias Moura (UFSCar) and
Edison Roberto Leite (UFSCar)
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Y539 - Rodlike Electrolytes using Lattice Boltzmann
Frank Rodolfo Fonseca Fonseca (Uni Nacional de Colombia)
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Y540 - Nonlinear diffusion equation using Lattice-Boltzmann
Frank Rodolfo Fonseca Fonseca (Uni Nacional de Colombia)
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Y542 - Systematic study of the electronic and structural properties of two dimensional semiconductors with graphene-like structure
Maria Isabel Almeida de Oliveira (UFABC) and
Gustavo Martini Dalpian (UFABC)
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Y543 - Theoretical study of bonding and vibrational models of the ethoxy radical adsorbed on transition metal surfaces
Juan Radilla (UAM-Azcapotzalco),
Mercedes Boronat (UPV) and
Francesc Illas (UB)
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Y544 - Numerical and experimental analisys of laser surface remelting of Al-1.5wt%Fe alloy samples
Felipe Bertelli (UNICAMP),
Elisângela dos Santos Meza (UEPG),
Moisés Meza Pariona (UEPG),
Noé Cheung (UNICAMP),
Rudimar Riva (IEAv-ITA) and
Amauri Garcia (UNICAMP)
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Y545 - Adsorption of Gold on TiC (001) and ZrC (001) : Au-C interactions and charge polarizations
Elizabeth Florez (Uniersidad de chile),
Francesc Illas (UB) and
Leticia Feria (UB)
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Y546 - Onset of spallation in solid argon by a shockwave: a molecular dynamics study
Claudia Cristina Loyola (Universidad de Chile),
Joaquín Andres Peralta (Universidad de Chile),
Sergio Davis (Royal Institute of Techno) and
Gonzalo Javier Gutierrez (Universidad de Chile)
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Y547 - On the track of nano-vehicles: A Molecular Dynamics Approach
Marcelo Zimmer Sampaio Flores (UNICAMP),
Gustavo Brunetto (UNICAMP) and
Douglas Soares Galvão (UNICAMP)
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Y548 - Structure and Dynamics of Boron Nitride Nanoscrolls
Eric Perim Martins (Unicamp) and
Douglas Soares Galvão (UNICAMP)
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Y550 - Monte Carlo simulation of a mixture of carbon nanotubes and surfactants in aqueous solution
Américo Tristão Bernardes (UFOP),
Leandro Lopes Hermsdorff (UFOP) and
Carlos Felipe Pinheiro (CDTN)
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Y551 - Electronic and Optical Characterization of Doped Al2O3 Composite: A Study of First Principles.
Jeânderson Melo Dantas (UFS),
Adilmo Francisco Lima (UFS) and
Milan Lalic (UFS)
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Y552 - Ab-initial study of the electronic structure and optical properties of the BaY2F8 pure
Jeânderson Melo Dantas (UFS) and
Milan Lalic (UFS)
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Y555 - Fe-Porphyrin adsorbed and single-wall carbon nanotubes for heterogeneous catalysis
Igor ruiz-tagle (Universidad Andrés Bello) and
Walter Orellana (Universidad Andrés Bello)
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Y557 - Autometized Measurements of parameters DLTS digital
Armando Rojas Hernandez (UNISON),
Jacobus Swart (UNICAMP),
Wanderley Marzano (AEGIS),
Peter Tatsch (UNICAMP) and
Alicia Vera Marquina (UNISON)
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Y558 - Measurements method to obtain lifetime profile using OCVD
Armando Rojas Hernandez (UNICAMP),
Jacobus Swart (UNICAMP),
Wanderley Marzano (AEGIS),
Peter Tatsch (UNICAMP) and
Alicia Vera Marquina (UNISON)
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Y567 - Atomistic study of vibrational properties of gama-Al2O3
Claudia Cristina Loyola (Universidad de Chile),
Gonzalo Javier Gutierrez (Universidad de Chile) and
Menendez Proupin Eduardo (Universidad de Chile)
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Y568 - Computer simulations study of amorphous compounds
Gonzalo Javier Gutierrez (Universidad de Chile),
Eduardo Menendez (U de Chile),
Claudia Loyola (U de Chile) and
Joaquin Peralta (U de Chile)
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