标题：Molecular Dynamic Simulation on the Absorbing Process of Isolating and Coating of alpha-olefin Drag Reducing Polymer
作者：Li, Bing; Sheng, Xiang; Xing, Wen-guo; Dong, Gui-lin; Liu, Yong-jun; Zhang, Chang-qiao; Chen, Xiang-jun; Zhou, Ning-ning; Qin, Zhan-bo
作者机构：[Li Bing] School of Chemistry and Chemical Engineering, Shandong University, Ji'nan, Shandong 250061, China.;[Sheng Xiang] School of Chemistry and Che 更多
通讯作者地址：[Zhang, CQ]Shandong Univ, Sch Chem & Chem Engn, Jinan 250061, Peoples R China.
来源：CHINESE JOURNAL OF CHEMICAL PHYSICS
关键词：Molecular dynamic simulation; Coating process; Multiple hydroxyl; compound; Addition polymerization; Optimal selection; Isolation agent
摘要：The absorbing process in isolating and coating process of alpha-olefin drag reducing polymer was studied by molecular dynamic simulation method, on basis of coating theory of alpha-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 alpha-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 accumulating 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 alpha-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 simulation; 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 compounds 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 alpha-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 alpha-olefin drag reducing polymer particles suspension isolation agent.