分子动力学模拟全氟辛酸钠在水中的分布  

Molecular dynamics simulation of the distribution of perfluorooctanoic acid sodium in water

作　　者：许鸷宇 赵玉 廖丽 杜竞 毛建军 姜琪 陈君 XU Zhi-yu;ZHAO Yu;LIAO Li;DU Jing;MAO Jian-jun;JIANG Qi;CHEN Jun(Drilling and Production Technology Research Institute,PetroChina Qinghai Oilfield Company,Dunhuang 736202,China)

机构地区：[1]中国石油青海油田分公司钻采工艺研究院,甘肃敦煌736202

出　　处：《化学研究与应用》2024年第2期349-353,共5页Chemical Research and Application

基　　金：中国石油天然气股份有限公司重大科技专项2021DJ1705。

摘　　要：为从微观上探究氟碳型表面活性剂在水中的分布情况,使用全原子分子动力学方法模拟了全氟辛酸钠(Na-PFO)在水中的分布情况。模拟平衡后,PFO^(-)分布在水/气界面处,且疏水的氟碳链朝向气相,亲水的羧酸根浸在水中,形成层状分布,径向分布函数证明钠离子主要分布在水中的羧酸根附近。羧酸根可与周围的水分子形成氢键,且显负电性的氟原子也可与水分子形成氢键,钠离子与水分子之间具有吸引作用,但不形成氢键;钠离子主要分布于PFO^(-)的氧原子附近。To investigate the distribution of fluorocarbon surfactants in water from a microscopic perspective,all-atom molecular dy-namics method was used to simulate the distribution of sodium perfluorooctanoic acid(Na-PFO)in water.After simulating,PFO^(-)is distributed at the water/gas interface,with hydrophobic fluorocarbon chains facing the gas phase,hydrophilic carboxylic acid groups immersed in water,forming a layered distribution,and sodium ions are mainly distributed near the carboxylic acid layer in water.Carboxylates can form hydrogen bonds with surrounding water molecules,and negatively charged fluorine atoms can also form hydro-gen bonds with water molecules.Sodium ions have an attractive effect on water molecules,but do not form hydrogen bonds,Na^(+)are mainly distributed near the oxygen atom in PFO^(-).

关 键 词：氟碳表面活性剂 分子动力学模拟 数量密度 IGHM 径向分布函数 

分 类 号：O657[理学—分析化学]