Thermodynamic modeling of associating systems: assessment of self-association extent of alcohols in mixtures with inert compounds

• Grant number: 16/17082-8
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: December 01, 2016
• End date: August 31, 2017
• Field of knowledge: Engineering - Chemical Engineering
• Principal Investigator: Pedro de Alcântara Pessôa Filho
• Grantee: Henrique Milagres Martins
• Host Institution: Escola Politécnica (EP). Universidade de São Paulo (USP). São Paulo , SP, Brazil

Abstract

This project aims at studying the thermodynamic modeling of the self-association of an alcohol in mixture with inert compounds. In this work, self-association is regarded as the capability of molecules of certain compounds to form hydrogen bonds with other molecules of the same compound. The extent of self-association as experimentally determined by Fourier-transformed infrared spectroscopy (FT-IR) is to be compared with the predictions of Molecular Dynamic simulations and of the Statistical Associating Fluid Theory (SAFT). The results of the research are expected to elucidate the behavior of models and simulations when applied to systems containing compounds that form hydrogen bonds. (AU)