Pervaje, Amulya K.; Tilly, Joseph C.; Detwiler, Andrew T.; Spontak, Richard J.; Khan, Saad A.; Santiso, Erik E. published the artcile< Molecular Simulations of Thermoset Polymers Implementing Theoretical Kinetics with Top-Down Coarse-Grained Models>, Recommanded Product: (9Z,12Z)-Methyl octadeca-9,12-dienoate, the main research area is thermoset polymer mol simulation.
Thermoset polymers are examples of chem. cured, network-forming materials whose bulk properties depend sensitively on formulation chem. and reaction conditions. In this work, we employ mol. dynamics simulations to model polyester-based urethane thermosets that are specifically targeted for coating applications. Parameterizing force field interactions with a statistical associating fluid theory (SAFT)-γ Mie approach in conjunction with corresponding state correlations; permits the facile development of effective models for our thermosetting system. We have devised a theor. model to fit exptl. kinetic data and implement a crosslinking algorithm that replicates the theor. kinetics. Our mol. simulations capture the cure kinetics regarding the reactions of the isocyanate group with the primary and secondary hydroxyl termini. Anal. of mol.-level connections that arise during crosslinking affords new information about network structure development. Predicted glass-transition temperatures and thermomech. properties agree well with exptl. data.
Macromolecules (Washington, DC, United States) published new progress about Activation energy. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Recommanded Product: (9Z,12Z)-Methyl octadeca-9,12-dienoate.
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics