Computer simulation and infrared investigation on a novolac formaldehyde phenolic resin

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