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Molecular Dynamic Simulation on the Absorbing Process of Isolating and Coating of α-olefin Drag Reducing Polymer
李冰,盛翔,邢文国,董桂霖,刘永军,张长桥*,陈祥俊,周宁宁,秦占波
Author NameAffiliationE-mail
李冰 School of Chemistry and Chemical Engineering, Shandong University, Ji'nan 250061, China  
盛翔 School of Chemistry and Chemical Engineering, Shandong University, Ji'nan 250061, China  
邢文国 School of Chemistry and Chemical Engineering, Shandong University, Ji'nan 250061, China  
董桂霖 School of Chemistry and Chemical Engineering, Shandong University, Ji'nan 250061, China  
刘永军 School of Chemistry and Chemical Engineering, Shandong University, Ji'nan 250061, China  
张长桥* School of Chemistry and Chemical Engineering, Shandong University, Ji'nan 250061, China zhangchqiao@sdu.edu.cn 
陈祥俊 Linyi Institute of Product Quality Supervision and Inspection, Linyi 276004, China  
周宁宁 Shandong Institute of Metrology, Ji'nan 250014, China  
秦占波 Shandong Quality Certiˉcation Centre, Ji'nan 250014, China  
Abstract:
The absorbing process in isolating and coating process of α-olefin drag reducing polymer was studied by molecular dynamic simulation method, on basis of coating theory of α-olefin drag reducing polymer particles with polyurethane as coating material. The distributions of sodium laurate, sodium dodecyl sulfate, and sodium dodecyl benzene sulfonate on the surface of α-olefin drag reducing polymer particles were almost the same, but the bending degrees of them were obviously different. The bending degree of SLA molecules was greater than those of the other two surfactant molecules. Simulation results of absorbing and accu-mulating structure showed that, though hydrophobic properties of surfactant molecules were almost the same, water density around long chain sulfonate sodium was bigger than that around alkyl sulfate sodium. This property goes against useful absorbing and accumulating on the surface of α-olefin drag reducing polymer particles; simulation results of interactions of different surfactant and multiple hydroxyl compounds on surface of particles showed that, interactions of different surfactant and one kind of multiple hydroxyl compound were similar to those of one kind of surfactant and different multiple hydroxyl compounds. These two contrast types of interactions also exhibited the differences of absorbing distribution and closing degrees to surface of particles. The sequence of closing degrees was derived from sim-ulation; control step of addition polymerization interaction in coating process was absorbing mass transfer process, so the more closed to surface of particle the multiple hydroxyl com-pounds were, the easier interactions with isocyanate were. Simulation results represented the compatibility relationship between surfactant and multiple hydroxyl compounds. The isolating and coating processes of α-olefin drag reducing polymer were further understood on molecule and atom level through above simulation research, and based on the simulation, a referenced theoretical basis was provided for practical optimal selection and experimental preparation of α-olefin drag reducing polymer particles suspension isolation agent.
Key words:  Molecular dynamic simulation, Coating process, Multiple hydroxyl compound, Addition polymerization, Optimal selection, Isolation agent
FundProject:
α-烯烃减阻聚合物隔离包覆中吸附过程的分子动力学模拟
Bing Li,Xiang Sheng,Wen-guo Xing,Gui-lin Dong,Yong-jun Liu,Chang-qiao Zhang*,Xiang-jun Chen,Ning-ning Zhou,Zhan-bo Qin
摘要:
采用分子动力学模拟方法,在α-烯烃聚合物颗粒聚氨酯类隔离体包覆机理的基础上,对α-烯烃减阻聚合物隔离包覆过程所涉及的吸附过程进行了研究. 结果表明,不同表面活性剂与同一多元羟基化合物、不同多元羟基化合物与同一表面活性剂相互之间的作用类似,呈现出吸附分布程度不同、与颗粒表面接近程度不一的现象,通过模拟给出了接近程度的顺序;包覆过程中进行的加成聚合反应其控制步骤为吸附传质过程,多元羟基化合物的分布离颗粒表面越近,越利于其与异氰酸酯在表面进行反应,模拟结果给出了表面活性剂和多元羟基化合物的选择配伍关系.
关键词:  分子动力学,包覆过程,多元羟基化合物,加成聚合,优化选择,隔离剂
DOI:10.1088/1674-0068/23/06/630-636
分类号: