Abstract：This paper proposes an optimized calculation method for linear polymers with repeating units. The quantum chemistry calculation of CTS and CM-CTS is used as an example to exhibit the above optimization method by GaussView 6.0 software. The molecular structures, HOMO energy levels, electronic state density, atomic charge distribution, orbital coefficients, interactive group spacing, and chain flexibility have been discussed with scale and corrosion inhibition properties. The results indicate that CTS and CM-CTS are flexible molecules which are easily adsorbed by calcite due to its hydroxyl interaction with calcite facet. Compared with CTS, CM-CTS has a close scale inhibition and a better water solubility which expands the application of CM-CTS in water scale inhibition.
2021, Vol. 34 
