A Molecular Dynamics Study of Monomer Melt Properties of Cyanate Ester Monomer Melt Properties.

ABSTRACT: The objective of this work was to computationally predict the melting temperature and melt properties of thermosetting monomers used in aerospace applications. In this study, we applied an existing voids method by Solca. to examine four cyanate ester monomers with a wide range of melting temperatures. Voids were introduced into some simulations by removal of molecules from lattice positions to lower the free-energy barrier to melting to directly simulate the transition from a stable crystal to amorphous solid and capture the melting temperature. We validated model predictions by comparing melting temperature against previously reported literature values. Additionally, the torsion and orientational order parameters were used to examine the monomers' freedom of motion to investigate structur

SUBMITTER: Haber RT 

PROVIDER: S-EPMC8951156 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature