Fabrication of a Highly Tunable Graphene Oxide Composite through Layer-by-Layer Assembly of Highly Crystalline Polyaniline Nanofibers and Green Corrosion Inhibitors: Complementary Experimental and First-Principles Quantum-Mechanics Modeling Approaches B. Ramezanzadeh P. Kardar G. Bahlakeh Y. Hayatgheib M. Mahdavian 10.1021/acs.jpcc.7b04323.s001 https://acs.figshare.com/articles/journal_contribution/Fabrication_of_a_Highly_Tunable_Graphene_Oxide_Composite_through_Layer-by-Layer_Assembly_of_Highly_Crystalline_Polyaniline_Nanofibers_and_Green_Corrosion_Inhibitors_Complementary_Experimental_and_First-Principles_Quantum-Mechanics_Modeling_Approaches/5386879 Three-dimensional graphene oxide (GO) nanosheets were utilized as a unique versatile platform for the fabrication of an effective anticorrosion system through a layer-by-layer (L-<i>b</i>-L) assembly technique. In this way, the highly ordered crystalline polyaniline (Pani) nanofibers and green corrosion inhibitors (GIs) were synthesized. Sustainable corrosion inhibitors were obtained from the extract of <i>Urtica Dioica</i> leaves. The GO-Pani-GI nanosheets were characterized by Fourier transform infrared spectroscopy, high resolution–transmission electron microscopy, field-emission scanning electron microscopy, UV–visible spectroscopy, and thermal gravimetric analysis. In addition, the adsorption features of Pani onto GO sheets and its binding propensity against GIs were assessed by applying first-principles quantum-mechanics (QM) modeling approaches. The anticorrosion properties of the GO-Pani-GI were then examined using electrochemical impedance spectroscopy and polarization test. The results achieved from QM modeling studies demonstrated that the Pani strongly anchored to GO surfaces via physisorption mechanism. Computations further declared that all GIs interacted with Pani through intermolecular H-bonds. Moreover, the experimental investigations revealed the superior anticorrosion performance of multilayered graphene nanocomposites. 2017-08-25 00:00:00 Green Corrosion Inhibitors modeling approaches anticorrosion properties assembly technique electrochemical impedance spectroscopy physisorption mechanism Layer-by-Layer Assembly gravimetric analysis Urtica Dioica corrosion inhibitors anticorrosion performance GIs interacted GO-Pani-GI nanosheets anticorrosion system UV Tunable Graphene Oxide Composite Sustainable corrosion inhibitors polarization test first-principles quantum-mechanics adsorption features field-emission scanning electron microscopy graphene nanocomposites Crystalline Polyaniline Nanofibers First-Principles Quantum-Mechanics Modeling Approaches Three-dimensional graphene oxide binding propensity QM modeling studies