Banca de DEFESA: RENATO DIAS DA CUNHA

Uma banca de DEFESA de MESTRADO foi cadastrada pelo programa.
DISCENTE : RENATO DIAS DA CUNHA
DATA : 13/08/2021
HORA: 14:00
LOCAL: https://meet.google.com/bcp-kcvz-ajy
TÍTULO:

Naphthenic acids in interfacial systems 

PÁGINAS: 68
GRANDE ÁREA: Ciências Exatas e da Terra
ÁREA: Química
SUBÁREA: Físico-Química
ESPECIALIDADE: Química Teórica
RESUMO:

Naphthenic Acids (NA) cause water pollution and duct corrosion in the petroleum extraction process. On the other hand, NA can be used in other processes, such as in the textile industry. Particularly, this study employs computational chemistry techniques to understand the behavior and properties of NA in interfacial systems. Molecular Dynamics simulations were employed to characterize the behavior of NA in aqueous and saline solutions. The aggregation behavior and its dependence on the protonation state of the NA were established. The thermodynamic Integration technique was applied to quantify the solvation free energy of NA and obtain the distribution coefficient (or partition coefficient) in water, heptane, toluene, heptol at different concentrations and middle oil model. The results demonstrate the greater affinity between NA and cyclic structures, showing a more negative Free Energy in the systems with toluene. Also, aliphatic acids are much more hydrophobic. Therefore, simulations at water/heptol interface simulation were conducted and in a surfactant micelle system (cetylpyridinium chloride - CPC) with water and brine (FW type). The micelle study aims to confirm the surfactant's ability to absorb NA, but the acids self-organize in different ways inside the micelle. They can be adsorbed on the micelle surface or be intercalated with CPC molecules. The characterization of the solubility of NA in different environments is essential knowledge to guide future studies, both in the development of depollution techniques and the minimization of corrosion.

MEMBROS DA BANCA:
Presidente - Interno ao Programa - 1544394 - PAULA HOMEM DE MELLO
Membro Titular - Examinador(a) Externo ao Programa - 009.566.960-40 - JAMES MORAES DE ALMEIDA - UFABC
Membro Titular - Examinador(a) Externo à Instituição - Ednilson Orestes - UFF
Membro Suplente - Examinador(a) Interno ao Programa - 1544403 - MAURICIO DOMINGUES COUTINHO NETO
Membro Suplente - Examinador(a) Externo ao Programa - 1309493 - PEDRO ALVES DA SILVA AUTRETO
Membro Suplente - Examinador(a) Externo à Instituição - MICHELE APARECIDA SALVADOR - USP