油溶性降粘剂作用机理的密度泛函计算  

Action Mechanism of(Oil-Soluble) Viscosity Reducer for Crude Oils Calculated by Density Functional

作　　者：王大喜[1] 陈秋芬[2] 赵玉玲[1] 刘然冰[1] 高金森[1] 

机构地区：[1]中国石油大学(北京)重质油国家重点实验室,北京102200 [2]中国石化石油化工勘探开发研究院,北京100083

出　　处：《石油学报（石油加工）》2005年第6期40-45,共6页Acta Petrolei Sinica(Petroleum Processing Section)

基　　金：北京市教委共建资助项目(XK114140479)

摘　　要：采用密度泛函的方法计算了2-甲基丁基磺酸负离子、2-甲基丁酰胺和5-氨基萘酚3个模型化合物及其与H2O形成氢键的分子构型,5-氨基萘酚之间的氢键作用能及其插入2-甲基丁基磺酸负离子后分子间的氢键作用能;探索了稠油降粘作用机理。计算结果表明,这3个模型化合物与3个H2O结合形成氢键,其氢键作用能分别为-221.8535、-109.4827和-92.6796 kJ/mol。同时还计算了二聚5-氨基萘酚的氢键作用能为-34.3939 kJ/mol,在其氢键上插入2-甲基丁基磺酸负离子后,二聚5-氨基萘酚分子间的氢键被打破,其作用能为-131.0117 kJ/mol。可以预测,在降粘剂分子中引入强亲水基团的磺酸盐可破坏胶质、沥青质分子间的氢键和解散胶质、沥青质聚集体,达到稠油降粘之目的。The geometries of H-bonds formed between water and the three model compounds of 2-methylbutylsulfonic anion, 2-methylbutyl acid-amide and 5-aminonaphthol, and also the intermolecular H-bond action energy of demeric 5-aminonaphthol before and after the insertion of 2-methylethylsulfonic anion were calculated by using density functional theory （DFT）. The action mechanism of viscosity reducer for crude oils was studied. The computational results revealed that H-bonds could be formed between each of the three models and three molecules of water separately, and their action energy was -221. 8535, -109. 4827 and -92. 6796 kJ/mol respectively. And the H-bond action energy of demeric 5-aminonaphthol was -34. 3939 kJ/mol. The insertion of 2-methylethylsulfonic anion in the H-bond of demeric 5-aminonaphthol could break its intermolecular H-bond, and the action energy was -131. 0117 kJ/mol. Based on the computational results, it is indicated that introducing strong hydrophilic sulfonate into viscosity reducer could break the intermolecular H-bonds and split the congeries of resins and asphaltenes so that viscosity will be reduced.

关 键 词：稠油降粘剂 降粘机理 氢键作用 密度泛涵 

分 类 号：TE641.08[石油与天然气工程—油气加工工程]