Computational and Experimental Study of Phenolic Resins: Thermal鈥揗echanical Properties and the Role of Hydrogen Bonding

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• 作者：Joshua D. Monk ; Eric W. Bucholz ; Tane Boghozian ; Shantanu Deshpande ; Jay Schieber ; Charles W. Bauschlicher Jr. ; John W. Lawson
• 刊名：Macromolecules
• 出版年：2015
• 出版时间：October 27, 2015
• 年：2015
• 卷：48
• 期：20
• 页码：7670-7680
• 全文大小：591K
• ISSN：1520-5835

文摘

Molecular dynamics simulations and experimental measurements were used to investigate the thermal and mechanical properties of cross-linked phenolic resins as a function of the degree of cross-linking, the chain motif (ortho鈥搊rtho versus ortho鈥損ara), and the chain length. The chain motif influenced the type (interchain or intrachain) as well as the amount of hydrogen bonding. Ortho鈥搊rtho chains favored internal hydrogen bonding whereas ortho鈥損ara favored hydrogen bonding between chains. Un-cross-linked ortho鈥損ara systems formed percolating 3D networks of hydrogen bonds, behaving effectively as 鈥渉ydrogen gels鈥? This resulted in differing thermal and mechanical properties for these systems. As cross-linking increased, the chain motif, chain length, and hydrogen bonding networks became less important. Elastic moduli, thermal conductivity, and glass transition temperatures were characterized as a function of cross-linking and temperature. Both our own experimental data and literature values were used to validate our simulation results.