Polyfuran-based chemical sensors: Identification of promising derivatives via DFT calculations and fully atomistic reactive molecular dynamics

Autor(es)

Lascane, Leonardo G. ^[1] ; Oliveira, Eliezer F. ^{[2, 3, 4]} ; Galvao, Douglas S. ^{[3, 4]} ; Batagin-Neto, Augusto ^[1]

Afiliação do(s) autor(es)

^[1] Sao Paulo State Univ UNESP, Campus Itapeva, BR-18409010 Itapeva, SP - Brazil

^[2] Rice Univ, Dept Mat Sci & NanoEngn, Houston, TX 77005 - USA

^[3] State Univ Campinas UNICAMP, Appl Phys Dept, BR-13083859 Campinas, SP - Brazil

^[4] Univ Campinas UNICAMP, Ctr Computat Engn & Sci CCES, BR-13083859 Campinas, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: EUROPEAN POLYMER JOURNAL; v. 141, DEC 5 2020.
• Citações Web of Science: 0

Resumo

Organic polymers are promising materials for the design of active layers of chemical sensors. In this context, polyfuran (PF) derivatives have not been largely investigated, mainly due to stability problems and poorer electrical properties. Recent works have demonstrated that some of these typical drawbacks can be overcome by an appropriate choice of side groups, allowing the application of these compounds in varied areas, including in chemical sensors. To better evaluate the sensory features of these materials, electronic structure calculations (DFT) and fully atomistic reactive molecular dynamics (FARMD) simulations were conducted to investigate the local reactivity and analyze possible adsorption processes. The obtained results indicate the compounds PF-CCH and PF-NO2 as the most promising materials for the development of chemical sensors. These derivatives present high reactivity on the side groups, high stability to oxidation and good responses to the presence of analytes. Our results also indicate that the analysis of local reactivities via DFT (condensed-to-atoms Fukui indexes) and FARMD simulations can be used in a complementary way to evaluate polymer sensory properties and adsorption processes. (AU)

• 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: 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: 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