Polyfuran-based chemical sensors: reactivity analysis via Fukui indexes and reactive molecular dynamics

Autor(es)

Lascane, Leonardo Gois ; Oliveira, Eliezer Fernando ; Batagin-Neto, Augusto

• Tipo de documento: Artigo Científico
• Fonte: MRS ADVANCES; v. 5, n. 10, p. 7-pg., 2020-01-01.

Resumo

In the present study we employ electronic structure calculations (based on Density Functional Theory -DFT approach) and Fully Atomistic Reactive Molecular Dynamics (FARMD) simulations (based on ReaxFF reactive force field) to evaluate the reactivity of branched polyfuran (PF) derivatives and identify promising systems for chemical sensing. Condensed-to-atoms Fukui indexes (CAFI) were employed to identify the most reactive sites on the oligomers structure. The chemical sensing abilities of the most promising systems were evaluated via FARMD simulations in the presence of distinct gaseous compounds. The results indicate the derivatives PF-CCH and PF-NO & x2082; (i.e. CCH and NO2 as side groups) as the most promising systems for chemical sensor applications, presenting higher reactivity on the most accessible sites. An interesting correspondence between DFT and MD results was also identified, suggesting the plausibility of using CAFI parameters for the identification of improved materials for chemical sensors. (AU)

• Processo FAPESP: 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais
• Beneficiário: Munir Salomao Skaf
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs
• Processo FAPESP: 16/18499-0 - Investigação de propriedades estruturais, mecânicas e funcionais de nanoestruturas de carbono
• Beneficiário: Eliezer Fernando de Oliveira
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado
• Processo FAPESP: 19/07157-9 - Projetando novas estruturas 3d a partir de modelos de zeólitas para aplicações em impressão 3d
• Beneficiário: Eliezer Fernando de Oliveira
• Modalidade de apoio: Bolsas no Exterior - Estágio de Pesquisa - Pós-Doutorado
• Processo FAPESP: 16/11358-1 - Cálculos de estrutura eletrônica aplicados ao estudo de sensores químicos baseados em derivados de polifuranos
• Beneficiário: Leonardo Gois Lascane
• Modalidade de apoio: Bolsas no Brasil - Iniciação Científica