Computer simulation and infrared investigation on a novolac formaldehyde phenolic resin
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Atomistic molecular dynamics computer simulations and infrared experiments have been performed to characterize the solid state of a formaldehyde phenolic resin. The infrared measurement of Novolak 1940 H qualitatively proves the existence of hydrogen bonding. Upon heating, the band of the free O-H vibrations increased at the cost of the associated band. The simulation of a system of purely ortho-substituted chains in comparison to the ensemble of randomly ortho-para substituted chains, showed that the amount of hydrogen bonding, which in both cases mainly acts intramolecularly, is much smaller in the latter system due to the larger separation of the polar OH groups.
KeywordsPolymer Hydrogen Bonding Solid State Molecular Dynamic Computer Simulation
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