稠油破乳作用机理的量子化学和分子力学研究  

STUDY OF QUANTUM CHEMISTRY AND MOLECULAR MECHANICS ON ACTION MECHANISM OF DEMULSIFIER AT CRUDE OILS

作　　者：王大喜[1] 赵玉玲[1] 潘月秋[1] 张宏业[1] 郭磊[1] 

机构地区：[1]中国石油大学重质油国家重点实验室,北京102249

出　　处：《石油学报（石油加工）》2007年第5期66-70,共5页Acta Petrolei Sinica(Petroleum Processing Section)

摘　　要：采用半经验量子化学和分子力学方法,全优化计算了稠油中胶质模型化合物(SG)、双层结构胶质模型化合物(DG)和含磺酸基团的破乳剂分子插入双层胶质形成的超分子模型(DGHB)的结构,探讨了破乳作用机理。结果表明,DG模型化合物分子间存在氢键,其作用能为-22.8416kJ/mol;含磺酸基团的破乳剂插入胶质双层结构后,破坏了胶质分子间的氢键。计算结果预示,含有强亲水基团的磺酸盐和带支链烷基的破乳剂可破坏稠油中胶质分子间的氢键,起到稠油破乳的作用。The geometries of the model compound of resin（SG）, the model compound of resin with double-layer structure （DG） and the structure model （DGHB） formed by inserting demulsifier molecule with sulfonate groups into DG were optimally calculated by semi-empirical quantum chemistry and molecular mechanics. The action mechanism of demulsion for crude oils was investigated. The results revealed that H-bonds existed between the molecules of DG, and their action energies were -- 22. 8416 kJ/mol. It is found that the insertion of alkysulfonic anion can break its intermolecular H-bonds. Based on the computational results, it is indicated that introducing strong hydrophilic sulfonate to demulsifier can break the intermolecular H-bonds of resins to make the emulsion of crude oil demulsified, which is an useful information to the design of new demulsifier.

关 键 词：原油破乳剂 破乳机理 氢键作用 量子化学 

分 类 号：TE624[石油与天然气工程—油气加工工程]