聚丙烯酰胺稀溶液的分子模拟

doi:10.3866/PKU.WHXB20101110

Abstract

Abstract:

Polyacrylamide (PAM) applied to various fields is an important class of linear water-soluble polymers. Therefore, it is of great significance to study the solution properties of PAM. We constructed solution models containing different amounts of water molecules with a mass concentration of about 1 g·mL^-1. Using molecular dynamics (MD) simulations we calculated the radius of gyration (R_g) for non-ionic PAM (PAM-H) and anionic PAM (HPAM) in pure water and in aqueous solutions with different mass fractions of NaCl. We discussed their behaviors at different temperatures. We found that the salt tolerance of the polyacrylamides fromthe simulation agreed with the experimental results at different temperatures. Furthermore, the simulation results for all the solution models containing a different amount of water molecules basically showed a similar trend. Considering computational efficiency, the solution model containing 2000 water molecules was selected for our study. The radial distribution functions (RDF) for the oxygen ions and oxygen atoms of the HPAMchain were investigated in NaCl solution model containing 2000 water molecules. The reduced viscosity of HPAM solutions with increasing NaCl mass fractions and a better thickening ability as well as poor salt tolerance compared to PAM-H were explained considering their microstructures as determined by RDF.

Key words: Molecular dynamics, Polyacrylamide, Solution property, Radius of gyration, Radial distribution function

LIU Yan-Yan, CHEN Pan-Ke, LUO Jian-Hui, ZHOU Ge, JIANG Bo. Molecular Simulation of Dilute Polyacrylamide Solutions[J]. Acta Phys. -Chim. Sin. 2010, 26(11), 2907-2914. doi: 10.3866/PKU.WHXB20101110

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Molecular Simulation of Dilute Polyacrylamide Solutions

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