Modeling and simulation of physical properties of materials

• Grant number: 20/02044-9
• Support Opportunities: Regular Research Grants
• Start date: February 01, 2021
• End date: July 31, 2023
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Alexandre Fontes da Fonseca
• Grantee: Alexandre Fontes da Fonseca
• Host Institution: Instituto de Física Gleb Wataghin (IFGW). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil

Abstract

Some materials are special because of their special, different, not intuitive, unexpected, exceptional, surprising properties. Graphene is a known example due to its combination of very spcial physical properties. Auxectic materials that expand (contract) when stretched (compressed) are also examples of special materials. Not only the graphene, which reminds us about the interesting properties of the materials at nano scale, but also the auxectic materials demonstrate the relevant role of the knowledge of the structure-property relationships of materials. In this project, we propose the study of four main research topics. They consist of the continuation of promising research topics that I have started before, and new ones. In short, the main subjects to be studied here are: i) simulation of nanostructures and hybrid carbon-metal materials; ii) simulation and modeling of structures with special mechanical properties; iii) computational study of thermal transport in hybrid nanostructures; and iv) electronic properties of nanostructures. While the simulations and numerical calculations will be performed using state-of-the-art computational packages, the modeling of some special properties of materials will be performed based on known models for porous materials and various structures. The results will be, whenever possible, compared to the experimental ones and/or those present in the literature. (AU)

Scientific publications

(14)

(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)

SILVA, TATIANA NAOMI YAMAMOTO; FONSECA, ALEXANDRE F.. High performance of carbon nanotube elastocaloric refrigerators over a large temperature span. PHYSICAL REVIEW B, v. 106, n. 16, p. 9-pg., 2022-10-13. (20/05333-1, 20/02044-9)

FONSECA, ALEXANDRE F.. Twisting or untwisting graphene twisted nanoribbons without rotation. Physical Review B, v. 104, n. 4, JUL 1 2021. (20/02044-9)

DESYATKIN, VICTOR G.; MARTIN, WILLIAM B.; ALIEV, ALI E.; CHAPMAN, NATHANIEL E.; FONSECA, ALEXANDRE F.; GALVAO, DOUGLAS S.; MILLER, ERICKA ROY; STONE, KEVIN H.; WANG, ZHONG; ZAKHIDOV, DANTE; et al. Scalable Synthesis and Characterization of Multilayer gamma-Graphyne, New Carbon Crystals with a Small Direct Band Gap. Journal of the American Chemical Society, v. 144, n. 39, p. 10-pg., 2022-09-21. (20/02044-9, 13/08293-7)

TROMER, RAPHAEL M.; PEREIRA JR, MARCELO L. L.; LIMA, KLEUTON A. L. A.; FONSECA, ALEXANDRE F.; DA SILVA, LUCIANO R.; GALVAO, DOUGLAS S. S.; RIBEIRO JR, LUIZ. A.. Mechanical, Electronic, and Optical Properties of 8-16-4 Graphyne: A 2D Carbon Allotrope with Dirac Cones. Journal of Physical Chemistry C, v. 127, n. 25, p. 9-pg., 2023-06-16. (13/08293-7, 20/02044-9)

RIBEIRO JUNIOR, LUIZ A. A.; PEREIRA JUNIOR, MARCELO L. L.; FONSECA, ALEXANDRE F. F.. Elastocaloric Effect in Graphene Kirigami. Nano Letters, v. 23, n. 18, p. 7-pg., 2023-07-21. (20/02044-9)

THOMAZINI, LUIS F. V.; FONSECA, ALEXANDRE F. F.. Fully atomistic molecular dynamics investigation of the simplest model of dry-draw fabrication of carbon nanotube fibers. RS ADVANCE, v. 8, n. 7, p. 6-pg., 2023-03-24. (20/02044-9)

PAUPITZ, RICARDO; DA SILVA, TALES J.; CALDAS, MARILIA J.; GALVAO, DOUGLAS S.; FONSECA, ALEXANDRE F.. Auxetic properties of a newly proposed gamma-graphyne-like material. Chemical Physics Letters, v. 787, p. 5-pg., 2022-01-01. (18/03961-5, 13/08293-7, 08/57706-4, 20/02044-9)

BRANDAO, WJEFFERSON H. S.; AGUIAR, ACRISIO L.; FONSECA, ALEXANDRE F.; GALVAO, D. S.; DE SOUSA, J. M.. Mechanical properties of tetragraphene single-layer: A molecular dynamics study. MECHANICS OF MATERIALS, v. 176, p. 10-pg., 2023-01-01. (13/08293-7, 20/02044-9)

KANEGAE, GUILHERME B. B.; FONSECA, ALEXANDRE F. F.. Density dependence of elastic properties of graphynes. RS ADVANCE, v. 8, n. 7, p. 6-pg., 2023-03-01. (20/02044-9)

DE SOUSA, J. M.; AGUIAR, A. L.; GIRAO, E. C.; FONSECA, ALEXANDRE F.; COLUCI, V. R.; GALVAO, D. S.. Mechanical properties of single-walled penta-graphene-based nanotubes: A DFT and Classical molecular dynamics study. Chemical Physics, v. 547, JUL 1 2021. (20/02044-9, 18/02992-4)

BRANDAO, W. H. S.; AGUIAR, A. L.; RIBEIRO JUNIOR, L. A.; GALVAO, D. S.; DE SOUSA, J. M.. A computational study on the mechanical properties of Pentahexoctite single-layer: Combining DFT and classical molecular dynamics simulations. Chemical Physics, v. 563, p. 7-pg., 2022-08-31. (20/02044-9)

PEREIRA JUNIOR, MARCELO L.; DE SOUSA, JOSE. M.; BRANDAO, WJEFFERSON H. S.; GALVAO, DOUGLAS. S.; FONSECA, ALEXANDRE F.; RIBEIRO JUNIOR, LUIZ A.. Exploring the elastic properties and fracture patterns of Me-graphene monolayers and nanotubes through reactive molecular dynamics simulations. Chemical Physics Letters, v. 830, p. 6-pg., 2023-09-08. (13/08293-7, 20/02044-9)

KANEGAE, GUILHERME B.; FONSECA, ALEXANDRE F.. Effective acetylene length dependence of the elastic properties of different kinds of graphynes. CARBON TRENDS, v. 7, p. 10-pg., 2022-04-01. (20/02044-9)

BRANDAO, W. H. S.; DE SOUSA, J. M.; AGUIAR, A. L.; GALVAO, D. S.; RIBEIRO, LUIZ A.; FONSECA, ALEXANDRE F.. First-principles and reactive molecular dynamics study of the elastic properties of pentahexoctite-based nanotubes. MECHANICS OF MATERIALS, v. 183, p. 12-pg., 2023-05-31. (13/08293-7, 20/02044-9)