CAJ | 학술논문

采用介观模拟耗散颗粒动力学(DPD)方法研究分子构型变化对聚电解质疏水改性聚丙烯酰胺(HMHPAM)在水溶液中的行为和性质的影响.模拟中采用均方根末端距量化表征聚合物的伸展程度,并通过计算溶液中水分子的扩散系数考察大分子形态和构型变化对体系粘度的影响,探讨了聚合物的浓度、聚合方式、疏水改性比例及水解程度对聚合物溶液的影响机制,预测了重复单元的种类和排列方式对聚合物构型和溶液性质的影响规律,为HMHPAM聚合物的分子设计、合成及应用提供指导.
채용개관모의모산과립동역학(DPD)방법연구분자구형변화대취전해질소수개성취병희선알(HMHPAM)재수용액중적행위화성질적영향.모의중채용균방근말단거양화표정취합물적신전정도,병통과계산용액중수분자적확산계수고찰대분자형태화구형변화대체계점도적영향,탐토료취합물적농도、취합방식、소수개성비례급수해정도대취합물용액적영향궤제,예측료중복단원적충류화배렬방식대취합물구형화용액성질적영향규률,위HMHPAM취합물적분자설계、합성급응용제공지도.
@@@@The relationship between the molecular configuration and bulk behavior of partial y hydrolyzed hydrophobical y modified polyacrylamide (HMHPAM) in aqueous solution was studied via dissipative particle dynamics (DPD) simulation. The influence of the polymer concentration, polymerization process, degree of hydrolysis, and the hydrophobic modified group of HMHPAM on the polymer solution, especial y the extent of expansion of the polymer and the viscosity of the polymer solution, were investigated quantitatively by calculating the root-mean-square (RMS) end-to-end distance of the polymer and the water molecule diffusivity. The influencing mechanisms of the type and the arrangement of the repeating unit of the polymer chains on the HMHPAM solution properties were studied to direct the practical synthesis, modification, and application of the polymer.