Paper Citing NAMD - Abstract
Dai, Zheng-Wei; Ling, Jun; Huang, Xiao-Jun; Wan, Ling-Shu; Xu, Zhi-Kang
Molecular Simulation on the Interactions of Water with Polypropylene Surfaces
JOURNAL OF PHYSICAL CHEMISTRY C, 115:10702-10708, JUN 2 2011
In this work, molecular dynamics (MD) simulation was employed to evaluate the influence of hydrophilization on the interaction of polypropylene surfaces with water. Constrained MD and simulated annealing were applied to construct theoretical models for the amorphous surfaces of hydrophobic polypropylene and those hydrophilized with amino, carboxyl, ammonium, and carboxylate groups. These model surfaces were studied by wetting with water droplets, and the corresponding water contact angles were calculated and compared with experimental results. We have confirmed the feasibility of the models in simulating the surfaces of realistic polypropylene. The structure and behavior of interfacial water molecules on these model surfaces can be achieved and compared with each other. Results indicate the formation of a dynamic hydration layer on the hydrophilized polypropylene surfaces. By the decomposition of the interaction potential, we found that the introduction of polar groups significantly improves the electrostatic component of the interaction potential for the surfaces with water.
