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Diagonal Method to Measure Synergy Among Any Number of Drugs
Published on: June 21, 2018
Study on Synergistic Mechanism of Inhibitor Mixture Based on Electron Transfer Behavior
Peng Han1, Yang He1, Changfeng Chen1
1Department of Materials Science and Engineering, Beijing Key Laboratory of Failure, Corrosion and Protection of Oil/gas Facilities, China University of Petroleum (Beijing), Changping District, Fuxue Road 18, Beijing 102249, P. R. China.
Abstract:
Mixing is an important method to improve the performance of surfactants due to their synergistic effect. The changes in bonding interaction and adsorption structure of IM and OP molecules before and after co-adsorbed on Fe(001) surface is calculated by DFTB+ method. It is found that mixture enable the inhibitor molecules with higher EHOMO donate more electrons while the inhibitor molecules with lower ELUMO accept more electrons, which strengthens the bonding interaction of both inhibitor agent and inhibitor additive with metal surface. Meanwhile, water molecules in the compact layer of double electric layer are repulsed and the charge transfer resistance during the corrosion process increases. Accordingly, the correlation between the frontier orbital (EHOMO and ELUMO of inhibitor molecules and the Fermi level of metal) and inhibition efficiency is determined. Finally, we propose a frontier orbital matching principle for the synergistic effect of inhibitors, which is verified by electrochemical experiments. This frontier orbital matching principle provides an effective quantum chemistry calculation method for the optimal selection of inhibitor mixture.
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