FERRAMENTAS COMPUTACIONAIS APLICADAS NA CONSTRUÇÃO DE MODELOS ATOMÍSTICOS DE NANOPARTÍCULAS FUNCIONALIZADAS

• DOI: 10.22533/at.ed.0542017028

• Palavras-chave: Nanomateriais, Nanopartículas, Funcionalização, Simulação Computacional, Design de Superfícies.

• Keywords: Nanomaterials, Nanoparticles, Functionalization, Computer simulation, Surface Design.

• Abstract:

  Nanoparticles and atomic clusters can be employed in many applications,

  and are the subject of intense research nowadays. Studies involving biological and

  energetical applications, whether in oil and gas or renewable energy, deserve to be

  highlighted as examples where nanoparticles can greatly intensify process efficiency

  and resource savings. In many cases the nanoparticles have their surface functionalized

  by specific molecules. This functionalization can add new and improved functionalities,

  as in the case of nanoparticles suspended in liquid medium, or also be something

  unwanted, as occurs in the process of catalytic poisoning of fuel cells by CO molecules,

  among others. In general, the chemical, physical, mechanical and electronic properties

  of nanoparticles may be altered by surface functionalization by molecular groups.

  Atomistic computer simulation methods such as molecular dynamics, Monte Carlo

  and first principle calculations represent a very effective way to study the properties

  of these nanostructures. In some cases, systems can have hundreds, thousands,

  or even millions of atoms. Thus, it is interesting that mathematical methods can be

  systematically employed in order to produce functionalized nanoparticle topologies.

  To this end, an algorithm capable of functionalizing nanoparticles with radially oriented

  molecules in a systematic way was developed. The algorithm presented in this work

  finds great applicability in the surface design of these NPs.

• Número de páginas: 21