Brine–oil interfacial tension modeling: Assessment of machine learning techniques combined with molecular dynamics

A Kirch, YM Celaschi, JM de Almeida… - ACS applied materials …, 2020 - ACS Publications
The physical chemistry mechanisms behind the oil–brine interface phenomena are not yet
fully clarified. The knowledge of the relation between brine composition and concentration …

Naphthenic Acids Aggregation: The Role of Salinity

RD Cunha, LJ Ferreira, E Orestes, MD Coutinho-Neto… - Computation, 2022 - mdpi.com
Naphthenic Acids (NA) are important oil extraction subproducts. These chemical species are
one of the leading causes of marine pollution and duct corrosion. For this reason …

Selective dissociation of benzoic acid on carbonate surfaces: A density functional theory perspective

FCDA Lima, R da Silva Alvim, CR Miranda - Applied Surface Science, 2020 - Elsevier
The adsorption of benzoic acid (BA) and the consequent benzoate (B) formation are
fundamental processes responsible for wettability alteration on carbonate surfaces in the …