Journal
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
Volume 71, Issue -, Pages 40-49Publisher
ELSEVIER SCIENCE INC
DOI: 10.1016/j.jmgm.2016.11.001
Keywords
PAM/PVA blend composite; Molecular dynamics; Diffusion coefficient; Hydrophilicity
Categories
Funding
- National Natural Science Foundation of China [51175432]
- Key Industrial Science and Technology Projects of Shaanxi [2015GY047]
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To study the effects of composition ratios and temperature on the diffusion of water molecules in PVA/PAM blend films, five simulation models of PVA/PAM with ten water molecules at different composition ratios (4/0, 3/1, 2/2,1/3, 0/4) were constructed and simulated by using a molecular dynamics (MD) simulation. The diffusion behavior of water molecules in blends were investigated from the aspects of the diffusion coefficient, free volume, pair correlation function (PCF) and trajectories of water molecules, respectively. And the hydrophilicity of blend composite was studied based on the contact angle and equilibrium water content (EWC) of the blend films. The simulation results show that the diffusion coefficient of water molecules and fractional free volume (FFV) of blend membranes increase with the addition of. PAM, and a higher temperature can also improve the diffusion of water molecules. Additionally, the analysis of PCFs reveals the main reason why the diffusion coefficient of water in blend system increases with the addition of PAM. The measurement results of contact angle and EWC of blend films indicate that the hydrophilicity of blend films decreases with the addition of PAM, but the EWC of blends increases with the addition of PAM. (C) 2016 Elsevier Inc. All rights reserved.
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