The performance and mechanism of typical scaling inhibitors, i.e., 1-hydroxy ethylidene-1,1-diphosphonic acid (HEDP) and 2-phosphonobutane-1,2,4-tricarboxylic acid (PBTCA), in inhibiting calcium carbonate scaling were investigated. Results of the static experiment at 30 °C and 80 °C revealed that at the optimal concentration, the scaling inhibition efficiency of PBTCA was superior to that of HEDP. Additionally, X-ray powder diffraction evaluation demonstrated that in comparison with HEDP, PBTCA inhibited the growth of the (1 0 4) crystal plane of calcite more evidently. Scanning electron microscopy analysis indicated that the addition of scaling inhibitors induced the crystal transformation of CaCO₃ from calcite to aragonite. Molecular dynamics simulation also confirmed that the interaction of PBTCA with the (1 0 4) crystal surface of calcite is more apparent than that of HEDP. This observation was a consequence of the PBTCA being more negatively charged, as determined via a quantum chemical calculation. The calculation further indicated that the spatial distance of PBTCA to the (1 0 4) face of calcite was less due to stronger chelating ability and better suitability of the structure. As a result, in the tested temperature range, PBTCA exhibited the more effective inhibitory effect against calcium carbonate scaling.

研究了典型的阻垢剂1-羟基亚乙基-1,1-二膦酸（HEDP）和2-膦酰基丁烷-1,2,4-三羧酸（PBTCA）抑制碳酸钙结垢的性能和机理。在30°C和80°C下的静态实验结果表明，在最佳浓度下，PBTCA的阻垢效果要优于HEDP。另外，X射线粉末衍射评估表明，与HEDP相比，PBTCA更明显地抑制了方解石的（1  0  4）晶面的生长。扫描电子显微镜分析表明，结垢抑制剂的加入引起CaCO ₃的晶体转变从方解石到文石 分子动力学模拟也证实了PBTCA与方解石的（1  0  4）晶体表面的相互作用比HEDP更为明显。该观察结果是通过量子化学计算确定的，PBTCA带负电的结果。计算结果还表明，由于螯合能力强，结构适应性强，PBTCA到方解石（1  0  4）面的空间距离较小。结果，在测试的温度范围内，PBTCA表现出对碳酸钙结垢的更有效的抑制作用。