Experimental and theoretical study of bifunctionalized PEO-PPO-PEO triblock copolymers with applications as dehydrating agents for heavy crude oil

A series of a, x-diamines of polyoxyethylene-polyoxypropylene-polyoxyethylene (POE-POP-POE) triblock copolymer was synthesized and experimentally evaluated as dewatering agents for heavy crude oil. A quantitative structure-activity relationship (QSAR) study of the effect of the secondary amine structure over the yield of nucleophilic substitution reactions with a, x-ditosylate ester of PEO-PPO-PEO triblock copolymer was performed exclusively at the DFT level. Multiple linear regression (MLR) analysis including softness or hardness parameters gave R-2 = 0.9062, producing an equation with an acceptable r(m(test))(2) value. Furthermore, in order to understand the physicochemical interaction between the functionalizing copolymers and water, QSAR models