碳氟类降黏剂作用机理密度泛函计算  

Action Mechanism of Fluorocarbon Viscosity Reducer for Crude Oil Calculated by Density Functional Theory

作　　者：梁善[1] 王以元 施云海[1] 施鹏[3] 顾宇辉 魏作楠 

机构地区：[1]华东理工大学化学工程研究所,上海200237 [2]上海摩田化学有限公司,上海200237 [3]西南石油大学化学化工学院,四川成都610500 [4]大庆油田采油六厂地质工艺队,黑龙江大庆163155

出　　处：《浙江化工》2015年第3期36-40,共5页Zhejiang Chemical Industry

摘　　要：采用密度泛函的方法全优化计算了2-甲基丁基磺酸盐的全氟取代物、2-甲基丁酰胺的全氟取代物和5-氨基萘酚这3个模型化合物及其与H2O形成氢键的分子构型,二聚的5-氨基萘酚之间的氢键作用及其插入2-甲基丁基磺酸盐的全氟取代物后分子间的氢键作用,探索碳氟类降黏剂对原油降黏的作用机理。模拟计算表明,这3个模型化合物与3分子H2O缔合形成氢键,其氢键作用能分别为-48.9532 k J·mol-1、-14.9532 k J·mol-1、-46.7435 k J·mol-1。同时还计算二聚的5-氨基萘酚之间的氢键作用能为-25.0871 k J·mol-1,在其氢键构型基础上插入2-甲基丁基磺酸盐全氟取代物后,二聚的5-氨基萘酚之间的氢键被打破,其作用能为-100.3856 k J·mol-1。可以预测碳氟类含磺酸基团的降黏剂可以打破原油中胶质、沥青质分子间的氢键作用,分散原油中胶质、沥青质的聚集体,以达到原油降黏的目的。The geometries of H-bonds formed between water and the three model compounds 2-methybutysulfonic anion, 2-methylbutylacid-amide whose hydrogen atoms were be replaced by fluorine on the carbon chain and 5-aminonphthol, and also the intermolecular H-bond action energy of demeric 5-aminonphthol before and after the insertion of fluorine substitution of 2-methybutysulfonic anion were calculated by using density functional theory（DFT）. The mechanism of fluorocarbon viscosity reducer for crude oil was studied. The computer simulations revealed that H-bonds could be formed between each of the three models and three molecules of water, and their action energy was-48.9532 k J·mol-1,-14.9532 k J·mol-1,-46.7435 k J·mol-1respectively. And the H-bond action energy between two molecules of demeric 5-aminonphthol was-25.0871 k J·mol-1. The insertion of fluorine substitution of 2-methybutysulfonic anion in the H-bond could break its intermolecular H-bond, and the action energy was-100.3856 k J·mol-1. Based on the computational results, it is indicated that introducing strong hydrophilic sulfonates group into fluorocarbon 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：碳氟类降黏剂 原油降黏机理 氢键作用 密度泛函理论 

分 类 号：TE39[石油与天然气工程—油气田开发工程]