Refinement of a coarse-grained model of poly(2,6-dimethyl-1,4-phenylene ether) and its application to blends of PPE and PS

Abstract

Abstract:A coarse-grained (CG) molecular simulation model has been refined for poly (2,6-dimethyl-1,4-phenylene ether) (PPE). This was successfully validated against atomistic simulation and experimental data. Particularly, the glass transition temperature (T g ) of PPE was studied using both atomistic and CG models and compared favorably to experimental data. In addition, we used the CG model together with an existing Martini CG model of polystyrene (PS) to study the blending behavior of these two polymers. We solved the problem to mix the different potentials and molecular dynamics of high-molecular-weight blends of PPE/PS was performed in detail.

A molecular dynamics study on the miscibility and morphology of polyester blends used in coil coatings

“…The use of Molecular Dynamics to predict properties of polymer systems is common. Atomistic models have been used to determine the physical and mechanical properties of cyanurate polymer blends [15] as well as to understand a variety of polymer systems and blends, poly (2-6 dimethyl 1-4) phenylene ether [16] and poly (vinyl alcohol) with poly (methyl methacrylate) [17]. The interaction parameter χ determined from the extended Flory Huggins model (Equation 1) has been used to understand blends including poly (Lactide) with styrene co vinyl phenol copolymers where the number of vinyl phenol moieties needed for the blend to become miscible was determined [18].…”

Molecular dynamics and MesoDyn simulations for the miscibility of polyvinyl alcohol/polyvinyl pyrrolidone blends

“…The compatibility [11, 12], intermolecular interactions [13], mechanical properties [14], and morphology [15, 16] of the composite were well simulated. For example, Wang et al [17] applied MD simulation to study the blending behaviour of two polymers PPE and PS. Li et al [18] employed the MD simulation to investigate the glass transition temperature and the mechanical properties of PET/modified silica nanocomposite.…”