Molecule dynamic study of polyacrylamide behavior in solution
The structure and intrinsic viscosity of the partially hydrolyzed polyacrylamide (HAPM) and polyacrylamide (PAM) in aqueous solution were investigated by comparative studies of molecular dynamics simulation over a wide range of the NaCl concentration from theory (MD simulation by MS,version 4.3 Accelrys Software Inc.,United States) and experimentation.The radius of gyration (Rg),the hydrodynamic radius (Rh) and the ratio of the radius gyration and the hydrodynamic radius (p) were calculated for the PAM or HPAM in solutions with different NaCl concentrations at 298 K.It was found that the change of the Rh or the Rg can reflect the change in the η.The results showed that behavior of the polymer solution calculated from the simulation agreed with the experimental measurements.Furthermore,the radial distribution functions for the HPAM solutions were investigated,which verified the micro-mechanism for the change of the structure.This research results showed that the computational method used in this work has practical applicability and the simulated system we used is proved to be available,appropriate,and precise.
intrinsic viscosity Molecular dynamic simulation radius of gyration radial distribution function polyacrylamide
Bo Xiao Lin Yao Qiang Yin Panke Chen Huixia Wang Ge Zhou Bo Jiang
Key Laboratory of Green Chemistry and Technology, Ministry of Education, College of Chemistry, Sichu Research Center of Laser Fusion, China Academy of Engineering Physics, P.O.Box
国际会议
南京
英文
348-354
2012-05-13（万方平台首次上网日期，不代表论文的发表时间）