基于相变调剖新型交联聚合物相变机制的分子模拟

Molecular simulation for phase transition mechanism of novel cross-linked polymers for profile control based on phase transition

摘要

采用量子化学计算和分子动力学模拟,研究可控相转化聚合物的反应动力学机制及相变前后黏度变化规律。结果表明:在相同温度下,甲基丙烯酸二甲胺乙酯和邻苯二甲酸二丙烯酯交联聚合物的相变发生概率较高;在含酯基交联剂体系中,酯基 C-O 键相较其他候选反应位点更易断裂,表现出较高相变潜力;相变后各交联聚合物体系在剪切条件下的最大黏度损失均有所增加,其中季戊醇三丙烯酸酯体系抗剪切性能降低最为明显,而甲基丙烯酸二甲胺乙酯体系初始抗剪切性能相对较差;季戊醇三丙烯酸酯体系相变后黏度提升显著,但综合相变概率、黏度释放及抗剪切性能来看,邻苯二甲酸二丙烯酯交联聚合物表现出较高的相变可能性和较好的增黏能力。

Abstract

Quantum chemical calculation and molecular dynamics simulation were employed to investigate the reaction kinetic mechanism of controlled phase-transition polymers and the viscosity variation before and after phase transition. The results show that the probability of phase transition of crosslinked polymers of dimethylaminoethyl methacrylate and diallyl phthalate is higher at the same temperature. In the ester-containing crosslinker system, the ester C-O bond is more prone to cleavage than other candidate reaction sites, indicating higher phase-transition potential. After phase transition, the maximum viscosity loss of each cross-linked polymer system under conditions increases. Among them, the shear resistance of pentaerythritol triacrylate system decreases most obviously, whereas the initial shear resistance of dimethylaminoethyl methacrylate system was relatively poor. The viscosity of the pentaerythritol triacrylate system increases significantly after phase transition. However, in terms of phase-transition probability, viscosity release and shear resistance, the diallyl phthalate crosslinked polymer demonstrates higher phase-transition possibility and better viscosity-enhancement ability.

关键词

量子化学 / 分子动力学 / 可控相变聚合物 / 相变机制 / 采收率提升

Key words

quantum chemistry / molecular dynamics / controlled phase-transition polymers / phase transition mechanism / enhanced oil recovery

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基金资助

国家自然科学基金联合基金重点项目(U21B2070)

中石化股份公司重点实验室课题(KLP23005)