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Computer modeling of condensed matter

Grant number: 16/23891-6
Support type:Research Projects - Thematic Grants
Duration: October 01, 2017 - September 30, 2022
Field of knowledge:Physical Sciences and Mathematics - Physics - Condensed Matter Physics
Principal Investigator:Alex Antonelli
Grantee:Alex Antonelli
Home Institution: Instituto de Física Gleb Wataghin (IFGW). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
Co-Principal Investigators:Edison Zacarias da Silva ; Maurice de Koning ; Miguel Angel San Miguel Barrera
Associated grant(s):18/22770-6 - Nanoalloys of Ag-Bi, Ag-In, and Bi-In and their photocatalytic properties, AV.EXT
17/26105-4 - Multi-user equipment approved in grant 2016/23891-6 high performace computational cluster, AP.EMU
Associated scholarship(s):20/06896-0 - Atomistic modeling of the condensed phases of water, BP.PD
20/03780-0 - Theoretical and computational studies of semiconductor materials with photocatalytic potential, BP.PD
19/26088-8 - Study of doping effects in As2Se3 and As2S3 from first-principles calculations, BP.PD
+ associated scholarships 19/01732-1 - Photocatalytic activity of multifunctional semiconductors: influence of morphology and electron injection, BP.PD
18/20729-9 - Formation of Ag Nanoparticles by Laser Irradiation: An ab inicio Investigation, BP.PD
18/16572-7 - Simulation of rare events using nonequilibrium processes, BP.DD - associated scholarships

Abstract

Nowadays, computer simulations are much more than a simple auxiliary tool in Physics and have become a new and independent form of investigation and understanding of physical phenomena. We formed a group of experienced researchers, Prof. Maurice de Koning, Prof. Edison Zacarias da Silva, Prof. Alex Antonelli, of the Instituto de Física Gleb Wataghin of Unicamp, and Prof. Miguel San Miguel of the Instituto de Química of UNICAMP, who have been working actively in the use of computer simulations for the study of structural, electronic, dynamic and thermodynamic properties of complex and nanostructured materials. In our research we use various techniques that are the state of the art for these studies, from formulations of first principles that are based on the Density Functional Theory (DFT), as well as molecular dynamics and also classical and quantum Monte Carlo methods. All these methods require increasing computational capacity. In the last 5 years, our research has been carried out using the computational cluster acquired through previous aid obtained from FAPESP, mainly the thematic project (Process No. 2010/16970-0), which we obtained in April 2011. This equipment is already outdated and several of its components are presenting faults that in the near future will represent a serious reduction of the computational power of the equipment, since several of these components are no longer manufactured and cannot be replaced. The main goal of this project is to acquire new computational cluster so that we can continue our research within a high level of international competitiveness. In addition, this request includes the replacement of personal computers, which are essential for the analysis of the results of computer simulations, as well as the dissemination of our results through scientific articles and participation in scientific conferences. (AU)

Scientific publications (25)
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
PENHA, M. D.; GOUVEIA, A. F.; TEIXEIRA, M. M.; DE OLIVEIRA, R. C.; ASSIS, M.; SAMBRANO, J. R.; YOKAICHYA, F.; SANTOS, C. C.; GONCALVES, R. F.; LI, M. SIU; SAN-MIGUEL, M. A.; ANDRES, J.; LONGO, E. Structure, optical properties, and photocatalytic activity of alpha-Ag2W0.75Mo0.25O4. Materials Research Bulletin, v. 132, DEC 2020. Web of Science Citations: 0.
CHAVES, ANDERSON S.; ANTONELLI, ALEX; LARSON, DANIEL T.; KAXIRAS, EFTHIMIOS. Boosting the efficiency of ab initio electron-phonon coupling calculations through dual interpolation. Physical Review B, v. 102, n. 12 SEP 11 2020. Web of Science Citations: 0.
LIPSKY, FELIPE; DA SILVEIRA LACERDA, LUIS HENRIQUE; DE LAZARO, SERGIO RICARDO; LONGO, ELSON; ANDRES, JUAN; SAN-MIGUEL, MIGUEL ANGEL. Unraveling the relationship between exposed surfaces and the photocatalytic activity of Ag3PO4: an in-depth theoretical investigation. RSC ADVANCES, v. 10, n. 51, p. 30640-30649, AUG 19 2020. Web of Science Citations: 0.
SOFFIATI, GABRIELA; BOTT-NETO, JOSE L.; YUKUHIRO, VICTOR Y.; PIRES, CLEO T. G. V. M. T.; LIMA, CARLOS C.; ZANATA, CINTHIA R.; BIRDJA, YUVRAJ Y.; KOPER, MARC T. M.; SAN-MIGUEL, MIGUEL A.; FERNANDEZ, PABLO S. Electrooxidation of C-4 Polyols on Platinum Single-Crystals: A Computational and Electrochemical Study. Journal of Physical Chemistry C, v. 124, n. 27, p. 14745-14751, JUL 9 2020. Web of Science Citations: 0.
TEIXEIRA, MAYARA MONDEGO; GOUVEIA, AMANDA FERNANDES; DE SOUSA, ALEXSANDRO GAMA; DA SILVA, LUIS FERNANDO; DE OLIVEIRA, REGIANE CRISTINA; SAN-MIGUEL, MIGUEL A.; LI, MAXIMO SIU; LONGO, ELSON. Unraveling the Photoluminescence Properties of the Sr10V6O25 Structure through Experimental and Theoretical Analyses. Journal of Physical Chemistry C, v. 124, n. 27, p. 14446-14458, JUL 9 2020. Web of Science Citations: 0.
SANTOS-FLOREZ, PEDRO ANTONIO; DE KONING, MAURICE. Nonequilibrium processes in repulsive binary mixtures. Journal of Chemical Physics, v. 152, n. 23 JUN 21 2020. Web of Science Citations: 0.
DE CAMPOS DA COSTA, JOAO PAULO; ASSIS, MARCELO; TEODORO, VINICIUS; RODRIGUES, ANDRE; DE FOGGI, CAMILA CRISTINA; SAN-MIGUEL, MIGUEL ANGEL; PEREIRA DO CARMO, JOAO PAULO; ANDRES, JUAN; LONGO, ELSON. Electron beam irradiation for the formation of thick Ag film on Ag3PO4. RSC ADVANCES, v. 10, n. 37, p. 21745-21753, JUN 9 2020. Web of Science Citations: 0.
LACERDA, LUIS HENRIQUE DA SILVEIRA; DE LAZARO, SERGIO RICARDO. A broad theoretical investigation ofR-3,R3c, andR-3cpolymorphs of FeCrO3. Journal of the American Ceramic Society, v. 103, n. 10, SI JUN 2020. Web of Science Citations: 0.
SANTOS-FLOREZ, PEDRO ANTONIO; RUESTES, CARLOS J.; DE KONING, MAURICE. Atomistic Simulation of Nanoindentation of Ice I-h. Journal of Physical Chemistry C, v. 124, n. 17, p. 9329-9336, APR 30 2020. Web of Science Citations: 0.
REGO, JESSICA SANTOS; DE KONING, MAURICE. Density-functional theory prediction of the elastic constants of ice I-h. Journal of Chemical Physics, v. 152, n. 8 FEB 28 2020. Web of Science Citations: 0.
PEREIRA, ZENNER S.; DA SILVA, EDISON Z. Spontaneous Symmetry Breaking in Cyclo[18]Carbon. Journal of Physical Chemistry A, v. 124, n. 6, SI, p. 1152-1157, FEB 13 2020. Web of Science Citations: 0.
BUENO, OTTO V. M.; BENITEZ, J. J.; SAN-MIGUEL, MIGUEL A. Understanding segregation processes in SAMs formed by mixtures of hydroxylated and non-hydroxylated fatty acids. RSC ADVANCES, v. 9, n. 67, p. 39252-39263, DEC 1 2019. Web of Science Citations: 0.
SANTIAGO, A. A. G.; FERNANDES, Y. L. R. L.; TRANQUILIN, R. L.; LONGO, E.; PASKOCIMAS, C. A.; MOTTA, V, F.; BOMIO, M. R. D. Influence of Zn1-xCaxWO4 heterostructures synthesized by spray pyrolysis on photoluminescence property. CERAMICS INTERNATIONAL, v. 45, n. 17, B, p. 23256-23264, DEC 1 2019. Web of Science Citations: 3.
SANTIAGO, A. A. G.; LOVISA, L. X.; MEDEIROS, P. N.; LI, M. S.; CARRENO, N. L. V.; LONGO, E.; PASKOCIMAS, C. A.; BOMIO, M. R. D.; MOTTA, F. V. Fast and simultaneous doping of ST0.9-x-y-zCa0.1In2O4:(xEu(3+), yTm(3+), zTb(3+)) superstructure by ultrasonic spray pyrolysis. ULTRASONICS SONOCHEMISTRY, v. 56, p. 14-24, SEP 2019. Web of Science Citations: 5.
ALVAREZ-DONADO, RENE; CAJAHUARINGA, SAMUEL; ANTONELLI, ALEX. Revisiting the fragile-to-strong crossover in metallic glass-forming liquids: Application to CuxZrxAl100-2x alloy. PHYSICAL REVIEW MATERIALS, v. 3, n. 8 AUG 1 2019. Web of Science Citations: 0.
TRANQUILIN, R. L.; LOVISA, L. X.; ALMEIDA, C. R. R.; PASKOCIMAS, C. A.; LI, M. S.; OLIVEIRA, M. C.; GRACIA, L.; ANDRES, J.; LONGO, E.; MOTTA, F. V.; BOMIO, M. R. D. Understanding the White-Emitting CaMoO4 Co-Doped Eu3+, Tb3+, and Tm3+ Phosphor through Experiment and Connputation. Journal of Physical Chemistry C, v. 123, n. 30, p. 18536-18550, AUG 1 2019. Web of Science Citations: 2.
CABRAL, L.; ANDRES, J.; MACHADO, T. R.; PICININ, A.; RINO, J. P.; LOPEZ-RICHARD, V.; LONGO, E.; GOUVEIA, A. F.; MARQUES, G. E.; DA SILVA, E. Z.; SAN-MIGUEL, M. A. Evidence for the formation of metallic In after laser irradiation of InP. Journal of Applied Physics, v. 126, n. 2 JUL 14 2019. Web of Science Citations: 0.
CAJAHUARINGA, SAMUEL; ANTONELLI, ALEX. Nonequilibrium Free Energy Methods Applied to Magnetic Systems: The Degenerate Ising Model. Journal of Statistical Physics, v. 175, n. 5, p. 1006-1021, JUN 2019. Web of Science Citations: 0.
SANTIAGO, A. A. G.; NETO, N. F. ANDRADE; LONGO, E.; PASKOCIMAS, C. A.; MOTTA, F. V.; BOMIO, M. R. D. Fast and continuous obtaining of Eu3+ doped CeO2 microspheres by ultrasonic spray pyrolysis: characterization and photocatalytic activity. JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS, v. 30, n. 12, p. 11508-11519, JUN 2019. Web of Science Citations: 2.
DA SILVA, EDISON Z.; FACCIN, GIOVANI M.; MACHADO, THALES R.; MACEDO, NADIA G.; DE ASSIS, MARCELO; MAYA-JOHNSON, SANTIAGO; SCZANCOSKI, JULIO C.; ANDRES, JUAN; LONGO, ELSON; SAN-MIGUEL, MIGUEL A. Connecting Theory with Experiment to Understand the Sintering Processes of Ag Nanoparticles. Journal of Physical Chemistry C, v. 123, n. 17, p. 11310-11318, MAY 2 2019. Web of Science Citations: 0.
LEITE, RODOLFO PAULA; DE KONING, MAURICE. Nonequilibrium free-energy calculations of fluids using LAMMPS. COMPUTATIONAL MATERIALS SCIENCE, v. 159, p. 316-326, MAR 2019. Web of Science Citations: 2.
FRANCO PINHEIRO MOREIRA, PEDRO AUGUSTO; DE AGUIAR VEIGA, ROBERTO GOMES; DE KONING, MAURICE. Elastic constants of ice I-h as described by semi-empirical water models. Journal of Chemical Physics, v. 150, n. 4 JAN 28 2019. Web of Science Citations: 0.
SANTOS-FLOREZ, PEDRO ANTONIO; RUESTES, CARLOS J.; DE KONING, MAURICE. Uniaxial-deformation behavior of ice I-h as described by the TIP4P/Ice and mW water models. Journal of Chemical Physics, v. 149, n. 16 OCT 28 2018. Web of Science Citations: 1.
CAJAHUARINGA, SAMUEL; ANTONELLI, ALEX. Stochastic sampling of the isothermal-isobaric ensemble: Phase diagram of crystalline solids from molecular dynamics simulation. Journal of Chemical Physics, v. 149, n. 6 AUG 14 2018. Web of Science Citations: 1.
FRANCO PINHEIRO MOREIRA, PEDRO AUGUSTO; DE AGUIAR VEIGA, ROBERTO GOMES; RIBEIRO, INGRID DE ALMEIDA; FREITAS, RODRIGO; HELFFERICH, JULIAN; DE KONING, MAURICE. Anomalous diffusion of water molecules at grain boundaries in ice I-h. Physical Chemistry Chemical Physics, v. 20, n. 20, p. 13944-13951, MAY 28 2018. Web of Science Citations: 3.

Please report errors in scientific publications list by writing to: cdi@fapesp.br.