Performance evaluation and theoretical study of carboxylic polymers with low molecular weight as scale inhibitors

doi:10.19965/j.cnki.iwt.2022-0249

Abstract

Abstract:

In this work，polyacrylic acid（PAA） and polyepoxysuccinic acid（PESA） with low molecular weight were investigated as inhibitors for CaCO₃ scale through static experiment and dispersion test. The relationship between carboxylic molecular structure and inhibitory effect was further studied by quantum chemical calculations and molecular dynamics simulations. The results indicated those two carboxylic polymers inhibited the normal growth of scale crystal and induced its distortion，and the （104） and （110） surface of calcite crystal were mainly affected. Compared with PESA，PAA has more carboxylic group and negative charge，which made the binding energy with Ca²⁺ stronger and provided it the better inhibiting efficiency. Moreover，the inhibitory ability of PAA was affected more than that of PESA by temperature.

Key words: polyacrylic acid, polyepoxysuccinic acid, scale inhibitor, quantum chemical

摘要：

以低分子质量聚丙烯酸（PAA）和聚环氧琥珀酸（PESA）为研究对象，通过静态阻垢实验和分散能力测试评价其对碳酸钙垢的抑制效果，并结合量子化学计算及分子动力学模拟深入研究羧酸类分子结构与阻垢效果之间的关系。结果表明，两种低分子质量羧酸聚合物阻垢剂抑制了垢晶体的正常生长，引发了晶体畸变，且主要作用于方解石晶体的（104）和（110）晶面。和PESA相比，PAA具有更多的羧酸基团和负电荷，使其与Ca²⁺之间的结合能增大，从而具备更高的阻垢效率。此外，温度对PAA阻垢能力的影响大于PESA。

关键词: 聚丙烯酸, 聚环氧琥珀酸, 阻垢剂, 量子化学

CLC Number:

TQ085

Kegui ZHANG,Yuwei ZUO,Wenzhong YANG,Feng GE,Xinsheng ZHU. Performance evaluation and theoretical study of carboxylic polymers with low molecular weight as scale inhibitors[J]. Industrial Water Treatment, 2023, 43(1): 50-55.

张可桂,左玉炜,杨文忠,葛峰,朱新胜. 低分子质量羧酸聚合物阻垢剂效果评价和理论研究[J]. 工业水处理, 2023, 43(1): 50-55.

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URL: https://www.iwt.cn/EN/10.19965/j.cnki.iwt.2022-0249

https://www.iwt.cn/EN/Y2023/V43/I1/50

Figures/Tables 10

Fig. 1 The inhibition efficiency of PAA and PESA at different concentration and temperature

Fig.2 The XRD results for CaCO₃ depositions with different concentrations of PESA and PAA at 30 ℃ and 80 ℃

Fig. 3 The SEM images of of CaCO₃ in the absence and presence of PESA and PAA at 80 ℃

Fig. 4 The transmittance curves for Fe₂O₃ particles in the presence of different concentration scale inhibitors

Fig. 5 Fluctuations of energy and temperature during molecular simulations

Fig. 6 The original and balanced structures of scale inhibitor molecules on calcite surface

Table 1 The interaction energy and binding energy between carboxylic polymers and calcite crystal

晶面	分子	相互作用能/（kJ·mol^-1）	结合能/（kJ·mol^-1）
（104）	PESA	-291.2	291.2
（104）	PAA	-444.6	444.6
（110）	PESA	-360.8	360.8
（110）	PAA	-591.2	591.2

Fig. 7 The optimal configurations of PAA and PESA monomer

Table 2 The distribution of negative charge for inhibitor molecules

阻垢剂分子	—OH/eV	C $? ?????$ O/eV
PESA	-0.554	-0.389
PAA	-0.610	-0.438

Table 2 The distribution of negative charge for inhibitor molecules

阻垢剂分子	—OH/eV	C $? ?????$ O/eV
PESA	-0.554	-0.389
PAA	-0.610	-0.438

Fig. 8 Schematic illustration of the mechanism

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