Simulations of molecular mechanics, molecular dynamics and quantum mechanics have been adopted to study the energies of aggregation and adsorption in crude oil system upon addition of comb-type copolymers (MASC and MAC). The results reveal the self-assembling and adhering behavior of wax and asphaltene on imperfection Fe2O3 crystal, the capturing and inhibited mechanism of MASC/MAC by competitive adsorption which released -158.593/-347.628 KJ/mol of adsorption energy. It confirms theoretically that the comb-type copolymers MASC and MAC are ideal candidates for protecting iron pipe-line from wax deposition during crude oil transportation.

Molecular simulation on deposition of wax and asphaltene inhibited by comb-type copolymers in pipeline

247th National Meeting (2014)

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