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

• Grant number: 16/05954-0
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: June 01, 2016
• End date: May 31, 2017
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Augusto Batagin Neto
• Grantee: Larissa Oliveira Mandú
• Host Institution: Universidade Estadual Paulista (UNESP). Campus Experimental de Itapeva. Itapeva , SP, Brazil

Abstract

Organic polymers have been considered as promising materials for the production of active layers of chemical sensors. In this context, polyaniline derivatives have stood out mainly due to their high synthesis versatility, relative low cost and stability. 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 polyaniline derivatives. In general, we aim to analyze structural, electronic, and reactivity features, as well the influence of adsorption of molecular species on different derivatives of polyaniline in order to identify characteristics that allow to obtain high sensitivity and selectivity materials.

Scientific publications

(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)

MANDU, LARISSA O.; BATAGIN-NETO, AUGUSTO. Chemical sensors based on N-substituted polyaniline derivatives: reactivity and adsorption studies via electronic structure calculations. Journal of Molecular Modeling, v. 24, n. 7, JUL 2018. (16/05954-0)