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摘要
采用分子模拟软件Materials Studio2017R2分别构建非离子型疏水改性聚丙烯酰胺(HM-PAM)、部分水解水溶性疏水缔合聚丙烯酰胺(HAWSP)、部分水解阴离子型聚丙烯酰胺(HPAM)溶液模型,通过分子动力学模拟的方法来计算HPAM、HAWSP与HM-PAM类聚合物在不同NaCl浓度下的回旋半径(Rg)、均方位移(MSD)。从模拟结果来看,HAWSP与HM-PAM、HPAM相比具有更大的回旋半径、更大的特性黏数、更大的流体力学尺寸,会产生更好的减阻效果。在室内采用流体流动阻力测试仪测定HPAM、HAWSP与HM-PAM减阻聚合物在不同NaCl浓度、不同剪切条件下的减阻性能。实验结果表明,HAWSP型聚合物减阻效果良好,与HM-PAM、HPAM相比具有更好的耐盐性、抗剪切性,与模拟结果一致。
Abstract
The solution models for non-ionic hydrophobically modified polyacrylamide (HM-PAM),partially hydrolyzed hydrophobically associating water-soluble polyacrylamide (HAWSP) and partially hydrolyzed anionic polyacrylamide (HPAM) are established respectively by molecular simulation software Materials Studio 2017 R2.The radius of gyration (Rg) and mean square displacement (MSD) of HPAM,HAWSP and HM-PAM polymers at different NaCl concentrations are calculated by molecular dynamics simulation.Compared with HM-PAM and HPAM,HAWSP has bigger gyration radius,bigger intrinsic viscosity and bigger hydrodynamic dimension,and can bring about better drag reduction effect.The drag reduction properties of HPAM,HAWSP and HM-PAM under different NaCl concentrations and shear conditions are measured by flow resistance tester in laboratory.The experimental results indicate that HAWSP has good drag reduction effect and exhibits better salt tolerance and shear resistance than HPAM and HPAM,which is consistent with the simulation results.
关键词
分子动力学模拟
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减阻率
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耐盐性
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回旋半径
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疏水缔合
Key words
molecular dynamics simulation
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drag reduction rate
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salt tolerance
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radius of gyration
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hydrophobic association
疏水缔合减阻剂的分子模拟[J].
现代化工, 2019, 39(5): 220-223,225 DOI:10.16606/j.cnki.issn0253-4320.2019.05.049