壳聚糖衍生物阻垢缓蚀的量子化学研究

针对线型高分子具有重复单元的结构特点, 提出一种优化算法. 以壳聚糖（CTS）和羧甲基壳聚糖（CM-CTS）为例，利用GaussView 6.0软件对两种分子进行了量子化学计算，对其分子结构、前线轨道能级、电子云密度、原子电荷分布、作用基团空间密度和链柔性进行分析，初步探讨了它们的阻垢缓蚀性能. 计算结果表明，CTS和CM-CTS均为柔性分子，它们主要依靠分子上的羟基与方解石晶面作用，吸附在水垢的表面，导致晶格畸变而阻垢. 与CTS分子相比，引入羧甲基后的CM-CTS的阻垢性能并没有明显提高，但增强的水溶性使CM-CTS在水环境中有更广泛的阻垢应用.

Quantum chemistry study on scale and corrosion inhibition of chitosan derivative

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.