聚环氧琥珀酸衍生物缓蚀阻垢性能的理论研究

A Theoretical Study on the Corrosion and Scale Inhibition Performance of Polyepoxysuccinic Acid Derivatives

陈鑫 张益臻 陈勤 骆亮

CHENXin ZHANGYizhen CHENQin LUOLiang

西南石油大学化学化工学院, 四川 成都 610500 油气藏地质及开发工程全国重点实验室·西南石油大学, 四川 成都 610500

College of Chemistry and Chemical Engineering, Southwest Petroleum University, Chengdu, Sichuan 610500, China National Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, Chengdu, Sichuan 610500, China

在油气田开发过程中会出现油管腐蚀和结垢的现象，从而造成巨大的经济损失并引起严重的安全问题。添加缓蚀阻垢剂是一种有效的防腐防垢的方法。近年来，随着人们环保意识的增强，环境友好的聚环氧琥珀酸(PESA)被广泛研究。采用量子化学和分子动力学模拟方法研究了PESA和聚环氧琥珀酸衍生物(MEA-PESA)的缓蚀阻垢性能。讨论了量子化学参数(前线分子轨道能量、能隙、整体硬度和Fukui指数)对缓蚀效率的影响。采用分子动力学模拟方法研究了8种缓蚀阻垢剂在金属和碳酸钙表面的吸附行为。结果表明，PESA和MEA-PESA缓蚀阻垢剂随着聚合度增加，缓蚀和阻垢效率均随之增强。

In the process of oil and gas field development, tubing corrosion and scaling frequently occur, which will cause huge economic losses and serious safety problems. Adding corrosion and scale inhibitor is an effective anti-corrosion and scale prevention method, which is widely used in petroleum and petrochemical fields. In recent years, with the enhancement of public awareness of environmental protection, environmentally friendly polyepoxysuccinic acid (PESA) has been widely studied. Using quantum chemistry and molecular dynamics simulation methods to study corrosion and scale inhibition performances of PESA and polyepoxysuccinic acid derivatives (MEA-PESA). The influences of quantum chemical parameters (frontier molecular orbital energy, energy gap, bulk hardness, and Fukui index) for the corrosion inhibition efficiency are discussed. The adsorption behaviors of eight kinds of corrosion and scale inhibitors on the metal and calcium carbonate surface are investigated by molecular dynamics simulation. The results of adsorption energy show that the efficiency of corrosion and scale inhibition of PESA and MEA-PESA is enhanced with the increase of degree of polymerization.

10.11885/j.issn.1674-5086.2022.09.22.02