文献类型：期刊文献

英文题名：The inhibition effect mechanisms of four scale inhibitors on the formation and crystal growth of CaCO3 in solution

作者：Li, Changjun[1,2];Zhang, Chaoyi[1,2];Zhang, Wuping[3]

机构：[1]Southwest Petr Univ, Sch Petr & Nat Gas Engn, Chengdu 610500, Sichuan, Peoples R China;[2]Southwest Petr Univ, CNPC Key Lab Oil & Gas Storage & Transportat, Chengdu 610500, Sichuan, Peoples R China;[3]East China Univ Sci & Technol, Inst Chem Engn, Shanghai 200237, Peoples R China

年份：2019

卷号：9

外文期刊名：SCIENTIFIC REPORTS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000485861700020)】；

语种：英文

摘要：The experimentation, molecular dynamics simulation and DFT calculation were used to study the inhibition effects of four scale inhibitors, including polyacrylic acid (PAA), hydrolyzed polymaleic anhydride (HPMA), polyepoxysuccinic acid (PESA) and polyaspartic acid (PASP), on formation and crystal growth of CaCO3 in solutions. According to concentrations of Ca2+ in solutions, the sequence of inhibition effects of scale inhibitors on formation of CaCO3 in the solution was PESA > PASP > HPMA> PAA. Characterization of CaCO3 crystals by XRD and a laser particle size analyzer indicated that the sequence of inhibition effects of scale inhibitors on crystal growth of CaCO3 in solutions was PESA > HPMA> PASP > PAA. Interaction energies between the scale inhibitor molecule and Ca2+, and between the scale inhibitor molecule and the CaCO3 (104) surface indicated that the difference of the inhibition effects was derived from the difference in the interaction energy. The results of DFT calculation indicated that the difference between the interaction energies of these inhibitors and Ca2+ was derived from differences of number and the Mulli ken population values of the chemical bonds which formed between the inhibitor molecule and Ca2+ and between the inhibitor molecule and the CaCO3 surface.