Electronic structure calculations for the study of polyfuran-based chemical sensors

• Grant number: 16/11358-1
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: October 01, 2016
• End date: May 31, 2019
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Augusto Batagin Neto
• Grantee: Leonardo Gois Lascane
• Host Institution: Universidade Estadual Paulista (UNESP). Campus Experimental de Itapeva. Itapeva , SP, Brazil

Abstract

Organic polymers have been considered as promising materials chemical sensors. In this context, polyfuran derivatives have not been extensively explored for sensors applications due to stability problems and lower electrical response (which have been recently overcome). In order to better understand the sensory characteristics of these materials and propose possible derivatives with improved properties in this project we are going to employ electronic structure calculations to evaluate adsorption processes of different gaseous compounds on the surface of polyfuran derivatives. In general, we aim to analyse structural, electronic, and reactivity features of different derivatives of polyfuran and investigate the influence of molecular species adsorption on their structures in order to identify desirable characteristics of stable materials with improved sensitivity and selectivity.

Scientific publications

(4)

(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)

LASCANE, LEONARDO GOIS; OLIVEIRA, ELIEZER FERNANDO; BATAGIN-NETO, AUGUSTO. Polyfuran-based chemical sensors: reactivity analysis via Fukui indexes and reactive molecular dynamics. MRS ADVANCES, v. 5, n. 10, SI, p. 497-503, 2020. (16/18499-0, 13/08293-7, 16/11358-1, 19/07157-9)

COLEONE, ALEX PIFER; LASCANE, LEONARDO GOIS; BATAGIN-NETO, AUGUSTO. Polypyrrole derivatives for optoelectronic applications: a DFT study on the influence of side groups. Physical Chemistry Chemical Physics, v. 21, n. 32, p. 17729-17739, AUG 28 2019. (16/11358-1)

LASCANE, LEONARDO G.; OLIVEIRA, ELIEZER F.; GALVAO, DOUGLAS S.; BATAGIN-NETO, AUGUSTO. Polyfuran-based chemical sensors: Identification of promising derivatives via DFT calculations and fully atomistic reactive molecular dynamics. EUROPEAN POLYMER JOURNAL, v. 141, DEC 5 2020. (16/18499-0, 13/08293-7, 19/07157-9, 16/11358-1)

LASCANE, LEONARDO GOIS; OLIVEIRA, ELIEZER FERNANDO; BATAGIN-NETO, AUGUSTO. Polyfuran-based chemical sensors: reactivity analysis via Fukui indexes and reactive molecular dynamics. MRS ADVANCES, v. 5, n. 10, p. 7-pg., 2020-01-01. (13/08293-7, 16/18499-0, 19/07157-9, 16/11358-1)