Complex role of chemical nature and tacticity in the adsorption free energy of carboxylic acid polymers at the oil-water interface: molecular dynamics simulations.

Scientific understanding of the molecular structure and adsorption of polymers at oil-water liquid interfaces is very limited. In this study the adsorption free energy at the oil (CCl)-water interface was estimated using umbrella sampling molecular dynamics simulations for six carboxylate type vinyl polymers differing in hydrophobic nature and tacticity: and poly(acrylic acid) (-PAA, -PAA), and poly(methacrylic acid) (-PMA, -PMA), and and poly(ethylacrylic acid) (-PEA, -PEA). Δ values are in the order -PMA < -PEA < -PEA < -PAA < -PAA < -PMA.