Inthispaper,anabinitio,localdensityfunctional(LDF)methodwasusedtoexploretherelationshipbetweenthemolecularpropertiesofadditivesandthelubricatingperformanceofaluminumrollingoil.Thestructuralpropertiesofbutylstearate,dodecanol,docosanol,andmethyldodecanoatewerestudiedaccordingtothedensityfunctionaltheory.Thecalculateddatashowedthattheatomsinoraroundthefunctionalgroupsmightbelikelythereactingsites.Becauseofthedifferentfunctionalgroupsandstructureofesterandalcohol,twotypesofcomplexadditives,dodecanolandbutylstearate,methyldodecanoateandbutylstearate,respectively,werechosenforstudyingtheirtribologicalpropertiesandperformingaluminumcoldrollingexperiments.Thetestresultsagreedwiththecalculatedresultsverywell.Thecomplexester,viz.methyldodecanoateandbutylstearate,hadthebestlubricatingperformancewithafrictioncoefficientof0.0841andapermissive-rollingthicknessof0.040mmascomparedwiththatofdodecanol-butylstearate-baseoilformulation.
