The Effects of Urea and Caprolactam on the Diffusion Behavior of Water in Polyvinyl Alcohol (PVA): A Molecular Dynamics Simulation Study
Source abstract
Abstract
The effects of compound plasticizer urea/caprolactam (UC) on the diffusion behavior of water in mixtures with poly(vinyl alcohol) (PVA) were studied using a Molecular Dynamics (MD) simulation method. Five simulation models of PVA composites with different plasticizer contents were constructed to investigate the variation of the intermolecular interaction as well as the diffusion behavior of water molecules. Results showed that the predominant interaction between the functional groups of UC and PVA consisted of hydrogen bonds. As the plasticizer content increased, diffusion coefficients of water in PVA systems increased due to the comparably weak diffusion resistance. It was also found that the rotation of the PVA chains and the small molecules became faster with increasing UC content, and the relaxation time became shorter.
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Research context
OpenAlex topics: Polymer Science and PVC · Polymer crystallization and properties · Advanced Polymer Synthesis and Characterization
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
School of Materials Science and Engineering, Shandong Jianzhu University, Jinan 250101, China
Funding
Key industrial projects to replace old and new driving forces in Shandong Province, China (New Energy Industry 03-3) · Natural Science Foundation of Shandong Province, China · National College Student Innovation and Entrepreneurship Program · Science and Technology Enterprise Innovation Program of Shandong Province, China · Shandong Graduate Education and Teaching Reform Research Project · High quality curriculum construction project of Shandong Jianzhu University graduate education
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