Modeling and Simulation of Nanostructures and Nanostructured Materials

• Grant number: 16/00023-9
• Support Opportunities: Regular Research Grants
• Start date: July 01, 2016
• End date: June 30, 2018
• 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

The special properties of nanomaterials will not be useful if they cannot be transfered to macroscopic devices and applications. The research on nanostructured materials aims to fulfill this purpose. There are two forms to produce nanostructured materials: combining several nanostructures to build 2D or 3D materials, or mixing nanostructures with matrices to form composites. This project proposes the study of two types of nanostructures and nanostructured materials: i) purely organic; and ii) organometallic structures. The first consists of materials formed by or that contains only carbon nanostructures as polymeric nanocomposites, carbon nanotube yarns and sheets and self-assembled organic nanostructures. The topic ii) consists of structures having carbon-metal bonds as graphene/metal nanoparticles and the so-called MOFs (Metal-Organic Frameworks) that are bi or tridimensional structures formed by metallic clusters connected by organic linkers. Mechanical, structural and thermal properties of these systems will be studied. In view of the large size of these structures, methods of classical molecular dynamics offer the best cost-benefit in the study and simulations of the properties of nanostructured materials. State-or-art reactive classical molecular dynamics potentials will be used as the REBO (Reactive Empirical Bond-Order) for pure hydrocarbon systems, and the COMB (Charge Optimized Bond Order potential), for the systems formed by two or more atoms of different electronegativities, as metals and oxides. Theoretical predictions will be compared with available experimental results. This project will provide conditions for the continuity of the Proponent'sresearch recently performed under the support of FAPESP through an international scholarship. (AU)

Scientific publications

(8)

(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)

FONSECA, ALEXANDRE F.; LIANG, TAO; ZHANG, DIFAN; CHOUDHARY, KAMAL; PHILLPOT, SIMON R.; SINNOTT, SUSAN B.. Titanium-Carbide Formation at Defective Curved Graphene-Titanium Interfaces. MRS ADVANCES, v. 3, n. 8-9, p. 454-459, 2018. (16/00023-9)

DE SOUSA, J. M.; AGUIAR, A. L.; GIRAO, E. C.; FONSECA, ALEXANDRE F.; SOUSA FILHO, A. G.; GALVAO, DOUGLAS S.. Mechanical Properties of Phagraphene Membranes: A Fully Atomistic Molecular Dynamics Investigation. MRS ADVANCES, v. 3, n. 1-2, p. 67-72, 2018. (13/08293-7, 16/00023-9)

HERNANDEZ, SERGIO A.; FONSECA, ALEXANDRE F.. Anisotropic elastic modulus, high Poisson's ratio and negative thermal expansion of graphynes and graphdiynes. DIAMOND AND RELATED MATERIALS, v. 77, p. 57-64, AUG 2017. (16/00023-9)

FONSECA, ALEXANDRE F.; LIANG, TAO; ZHANG, DIFAN; CHOUDHARY, KAMAL; PHILLPOT, SIMON R.; SINNOTT, SUSAN B.. Graphene-Titanium Interfaces from Molecular Dynamics Simulations. ACS APPLIED MATERIALS & INTERFACES, v. 9, n. 38, p. 33288-33297, SEP 27 2017. (16/00023-9)

ZHANG, DIFAN; DUTZER, MICHAEL R.; LIANG, TAO; FONSECA, ALEXANDRE F.; WU, YING; WALTON, KRISTA S.; SHOLL, DAVID S.; FARMAHINI, AMIR H.; BHATIA, SURESH K.; SINNOTT, SUSAN B.. Computational investigation on CO2 adsorption in titanium carbide-derived carbons with residual titanium. Carbon, v. 111, p. 741-751, JAN 2017. (16/00023-9, 13/10036-2)

MIYAZAKI, CELINA M.; MARIA, MARCO A. E.; BORGES, DAIANE DAMASCENO; WOELLNER, CRISTIANO F.; BRUNETTO, GUSTAVO; FONSECA, ALEXANDRE F.; CONSTANTINO, CARLOS J. L.; PEREIRA-DA-SILVA, MARCELO A.; DE SIERVO, ABNER; GALVAO, DOUGLAS S.; et al. Experimental and computational investigation of reduced graphene oxide nanoplatelets stabilized in poly(styrene sulfonate) sodium salt. Journal of Materials Science, v. 53, n. 14, p. 10049-10058, JUL 2018. (10/13033-6, 16/00023-9, 12/01484-9, 14/24547-1, 15/14703-9, 14/11410-8)

FONSECA, ALEXANDRE F.; GALVAO, DOUGLAS S.. Self-Driven Graphene Tearing and Peeling: A Fully Atomistic Molecular Dynamics Investigation. MRS ADVANCES, v. 3, n. 8-9, p. 460-465, 2018. (16/00023-9, 13/08293-7)

DE SOUSA, J. M.; AGUIAR, A. L.; GIRAO, E. C.; FONSECA, ALEXANDRE F.; SOUZA FILHO, A. G.; GALVAO, DOUGLAS S.. Mechanical Properties of Pentagraphene-based Nanotubes: A Molecular Dynamics Study. MRS ADVANCES, v. 3, n. 1-2, p. 97-102, 2018. (13/08293-7, 16/00023-9)