Abstract:Quantum chemical parameters~(QCPs) of four additives were calculated by using DFT, and MD simulations were performed.
By comparing binding energies of four additives (benzalacetone~(BA), sodium benzoate~(SB), polyoxyethylene nonylphenylether~(NP) and dispersant NNO), with Zn~(001) surface, BA has the smallest binding energy, which is due to the smallest hardness parameter, and NNO has the largest binding energy, which is due to the largest dipole moment despite its small hardness parameter.
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