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Symposium Y - Computational Modeling and Data Driven Materials Discovery (Oral)
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| Abstracts |
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Title |
Room |
Schedule |
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Thursday,
September 24
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CHAIR PERSON: K. Rajan
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| Y559 |
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New Perspectives in Efficient Large-Scale Modeling
Volker Eyert (University of Augsburg)
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Itamaraty |
09:45 - 10:15 |
| Y524 |
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Rational design of TiO2-based anode materials using computer modeling
Marina Vladimirovna Koudriachova (UCL)
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Itamaraty |
10:15 - 10:30 |
| Y537 |
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Surface Effects on the Electronic and Structural Properties of ZnO Nanocrystals
Gustavo Martini Dalpian (UFABC),
Aline L Schoenhalz (UFABC),
Jeverson Teodoro Arantes Junior (UFABC) and
Adalberto Fazzio (UFABC)
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Itamaraty |
10:30 - 10:45 |
| Y554 |
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Computer simulations of double-doped LiNbO3
ROMEL M ARAUJO (UFS-Aracaju),
Mario Ernesto Giroldo Valerio (UFS-Aracaju) and
Robert Adam Jackson (KEELE UNIVERSITY-England)
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Itamaraty |
10:45 - 11:00 |
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Coffee Break |
11:00 - 11:30 |
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CHAIR PERSON: G. Gutierrez
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| Y564 |
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The Hammond Postulate in the Theory of mechanical Behavior
Mark E Eberhart (Colorado School of Mines) and
Travis E Jones (Colorado School of Mines)
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Itamaraty |
11:30 - 12:00 |
| Y566 |
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Atomistic Simulation as a Predictive Tool: The Case of Gallium
Maurice de Koning (Universidade Campinas)
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Itamaraty |
12:00 - 12:15 |
| Y565 |
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Energy Dissipation and Temperature Distribution in Materials Subjected to Repeated Stresses
Luis Moraga (Universidad de Chile)
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Itamaraty |
12:15 - 12:45 |
| Y518 |
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Numerical Simulation of Solute Trapping using Phase-Field Model for Dilute Binary Alloys Solidification
Henrique Silva Furtado (ArcelorMittal Tubarão),
Américo Tristão Bernardes (DEFIS e REDEMAT/UFOP),
Romuel Figueiredo Machado (DEFIS/UFOP) and
Carlos Antônio Silva (REDEMAT/UFOP)
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Itamaraty |
12:45 - 13:00 |
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Lunch |
13:00 - 14:30 |
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CHAIR PERSON: Jose Pedro Rino
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| Y560 |
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Thermodynamic and physical databases and their combinatorial applications
SURENDRA SAXENA (FLORIDA INTERNATIONAL UNI) and
ROSS HRUBIAK (FLORIDA INTL UNIV)
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Itamaraty |
14:30 - 15:00 |
| Y508 |
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Serial Pushing Model for the Self-Assembly in Dip-Pen Nanolithography
Joonkyung Jang (Pusan National University),
Hyojeong Kim (Pusan National University) and
Leton Chandra Saha (Pusan National University)
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Itamaraty |
15:00 - 15:15 |
| Y503 |
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First-principles calculation of P-T phase diagram of boron nitride
Shaoqing Wang
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Itamaraty |
15:15 - 15:30 |
| Y511 |
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Molecular Dynamics Simulations of Indium Antimonite Under High Pressure
Adalberto Picinin (UFU) and
José Pedro Rino (UFSCar)
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Itamaraty |
15:30 - 15:45 |
| Y519 |
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Negative compressibility: mechanism in Platinum Sulfide
arnaud Marmier
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Itamaraty |
15:45 - 16:00 |
| Y569 |
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Metastable equilibria unveiled by DFT calculations and CALPHAD extrapolations used in phase field microstructure simulations
Suzana Fries (Ruhr University)
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Itamaraty |
16:00 - 16:30 |
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Friday,
September 25
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CHAIR PERSON: G. Gutierrez
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PY1
invited |
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Hydrogen adsorption and storage in defective single-wall carbon nanotubes
Walter Orellana (Universidad Andres Bello)
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Itamaraty |
09:45 - 10:15 |
| Y553 |
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Study of the reduction process of rare earth ions in BaAl2O4 hosts via computer simulations
Marcos Vinícius dos Santos Rezende (UFS-Aracaju) and
Mario Ernesto Giroldo Valerio (UFS-Aracaju)
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Itamaraty |
10:15 - 10:30 |
| Y563 |
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Computational Materials Science for Hydrogen Storage Studies
Rajeev Ahuja (Uppsala University)
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Itamaraty |
10:30 - 11:00 |
| Y561 |
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How data mining can reduce computational complexity in the design of new materials
Hafid Aourag (University of Tlemcen) and
N Settouti (University of Tlemcen)
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Itamaraty |
11:45 - 12:15 |
| Y514 |
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A Chemometric Study of Methane Adsorption in Model MOFs
Diego de Paula Santos (UFPE),
Ricardo Luiz Longo (UFPE) and
Benício de Barros Neto (UFPE)
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Itamaraty |
12:15 - 12:30 |
| Y516 |
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The use of ANN technique to model the mechanical behavior of nanocomposites
Leandro Fontoura Cupertino (PUC-Rio),
Omar Paranaiba Vilela Neto (PUC-Rio),
Marco Aurélio Cavalcanti Pacheco (PUC-Rio),
Marley Maria B Rebuzzi Vellasco (PUC-Rio) and
José Roberto Moraes dAlmeida (PUC-Rio)
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Itamaraty |
12:30 - 12:45 |
| Y549 |
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Search of Transition Structures by means of Coevolutionary Genetic Algorithms
Bruno Mattos Souza de Souza Melo (PUC-Rio),
Omar Paranaiba Vilela Neto (PUC-Rio) and
Marco Aurélio Cavalcanti Pacheco (PUC-Rio)
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Itamaraty |
12:45 - 13:00 |
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Lunch |
13:00 - 14:30 |
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CHAIR PERSON: Jose Pedro Rino
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| Y562 |
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A Mesoscale approach to structural transformations
Turab Lookman (Los Alamos Natl Lab)
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Itamaraty |
14:30 - 15:00 |
| Y505 |
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High-throughout Quantum Chemistry and Virtual Screening for Materials Solutions
Mathew David Halls (Accelrys, Inc)
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Itamaraty |
15:00 - 15:15 |
| Y532 |
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Atomistic Molecular Dynamics Simulation of the CeO2 Nanoparticle Aggregation
Osmair Vital Oliveira (UFSCar),
Andre Farias Moura (UFSCar),
Luiz Carlos Gomide Freitas (UFSCar),
Edison Roberto Leite (UFSCar) and
Cleocir Jose Dalmaschio (UFSCar)
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Itamaraty |
15:15 - 15:30 |
| Y520 |
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Modeling of the Growth of Quantum Dots by Neural Network
Omar Paranaiba Vilela Neto (PUC-Rio),
Anderson Pires Singulani (PUC-Rio),
Marco Aurélio Cavalcanti Pacheco (PUC-Rio),
Marley Maria B Rebuzzi Vellasco (PUC-Rio),
Maurício Pamplona Pires (UFRJ) and
Patricia Lustoza de Souza (PUC-Rio)
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Itamaraty |
15:30 - 15:45 |
| Y541 |
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CdS/ZnS core shell nanocrystal
Jeverson Teodoro Arantes Junior (UFABC) and
Gustavo Martini Dalpian (UFABC)
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Itamaraty |
15:45 - 16:00 |
