Molecular Simulation Study on Hydrophobically Modified Polyacrylamide Solutions

doi:10.7503/cjcu20120923

Abstract

Abstract:

Several types of hydrophobically modified polyacrylamide chains(HM-PAM) and hydrophobically modified of partially hydrolytic polyacrylamide(HM-HPAM) were designed. The influence of hydrophobic monomers on the property of salt-resistance of polyacrylamide was studied using molecular dynamics(MD) simulation. The characteristics of the HM-PAM and HM-HPAM[Such as the radius of gyration(R_g), intrinsic viscosity([η]), radial distribution function(RDF) and mean square displacement(MSD)] were studied as well as the relationship between the microstructure of the polymer chain and its intrinsic viscosity. It was shown that the addition of hydrophobic monomers to the polymer chain improved the property of salt-resistance of polyacrylamide. Furthermore, the intrinsic viscosity of the solution increased with the decreasing of non-bonding interaction and hydrogen bonding interaction. The RDF of O-H atomic pairs showed the relationship between the microstructure of the polymer chain and the intrinsic viscosity. The interaction between the polymer chain and water molecules is stronger when the peak of RDF is lower, and the polymer chain can remain stretched so that the intrinsic viscosity of the solution is larger. The curves of MSD exhibited inverse linear relation with the polymer chain mobility and intrinsic viscosity of the solution.

Key words: Molecular dynamics, Hydrophobically modified polyacrylamide, Intrinsic viscosity, Hydrophobic interaction, Salt-resistant performance

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WANG Hui-Xia, YAO Lin, DING Bin, LUO Jian-Hui, ZHOU Ge, JIANG Bo. Molecular Simulation Study on Hydrophobically Modified Polyacrylamide Solutions[J]. Chem. J. Chinese Universities, 2013, 34(5): 1295.

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Molecular Simulation Study on Hydrophobically Modified Polyacrylamide Solutions

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