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.
出处
《浙江化工》
CAS
2015年第3期36-40,共5页
Zhejiang Chemical Industry
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
fluorocarbon viscosity reducer
the mechanism of viscosity reducer for crude oil
H-bond action
density functional theory
