Molecular Dynamics Simulations to Determine the Effect of Temperatures and Salt on the Structures of Polyacrylamide and Partially Hydrolyzed Polyacrylamide in Aqueous Solution
Polyacrylamide (PAM) and partially hydrolyzed polyacrylamide (HPAM) belong to a unique class of water-soluble polymer. It plays an important role in many industrial fields. Usually, the temperature and the NaC1 concentration in the solution are the main factors influencing the viscosity of aqueous PAM solution in industrial systems. Molecular dynamics (MD) simulation has provided a powerful tool to understand the dynamics of a polymer at atomic detail, which can lead to significant insights into the atomic motions. MD simulations were conducted to investigate the effect of the temperatures and NaCl concentrations on the structures of PAM and HPAM using Materials Studio (V4.2) software package. The analyses of radius of gyration of backbone Cu of PAM and HPAM were performed. The results showed that radius of gyration of PAM firstly decrease and then increase with the increase of NaCl concentrations at constant temperature. At constant temperature, the radius of gyration of HPAM present decrease with the increase in the NaCl concentrations. When the concentration of NaCl was more than 1.0%, salt concentration has little effect on the radius of gyrations of PAM and HPAM. Overall, the radius of gyration of the backbone Cα of PAM and HPAM showed a slightly decreasing tendency with the temperature rising. From our work, it became clear to understand the changes of the structures of PAM in aqueous solutions at atomic level.
Ge Zhou Jianhui Luo Qiang Yin Pingmei Wang Bo Jiang
Key Laboratory of Green Chemistry and Technology (Sichuan University), Ministry of Education,Sichuan Key Laboratory of Green Chemistry and Technology (Sichuan University), Ministry of Education,Sichuan Research Institute of Petroleum Exploration & Development of PetroChina, 10083, Beijing, PR China
国际会议
广州
英文
1141-1147
2008-11-01（万方平台首次上网日期，不代表论文的发表时间）