A molecular modeling study for miscibility of polyimide/polythene mixing systems with/without compatibilizer

Abstract

<jats:title>Abstract</jats:title><jats:p>Molecular models were established to predict the miscibility of polyimide/polythene mixing systems and the enhancing effects of compatibilizer addition of maleic anhydride grafted polythene (MAH-g-PE). Molecular dynamics simulations were applied to investigate radial distribution functions and Flory-Huggins parameters of the mixing systems. Results show that polyimide/polythene is miscible to a certain degree, and the miscibility gets better after adding MAH-g-PE. Dissipative particle dynamics (DPD) simulations display that micro-phase separation occurs in the polyimide/polythene mixing systems, however, effective interfaces appear between polyimide and polythene phases after adding MAH-g-PE. The results of molecular mechanics simulations indicate that the ability of mixing systems to resist stretch, compression and shear deformation increases after adding MAH-g-PE. This work offers a promising technique to predict miscibility properties for polyimide/polythene system prior to actual production and attempt to find a suitable compatibilizer for that system.</jats:p>

Molecular Simulation and Statistical Learning Methods toward Predicting Drug–Polymer Amorphous Solid Dispersion Miscibility, Stability, and Formulation Design

“…With the advent of computing power over the last decade, MD simulations of amorphous API–API [ 89 , 90 ], API–micelle [ 91 ], polymer–polymer [ 92 , 93 , 94 , 95 ], polymer–membrane [ 96 ], and polymer–plasticizer [ 97 ] are prominent throughout the literature. The scope of the following sections focuses specifically on MD simulations of ASD systems composed of APIs interacting with polymer carriers.…”

Compatibilization Efficiency of Graft Copolymers in Incompatible Polymer Blends: Dissipative Particle Dynamics Simulations Combined with Machine Learning

“…There are many studies on the compatibilization efficiency of linear block copolymers. Several theoretical simulations of homopolymer blends with linear block copolymers have been performed by using self-consistent-field (SCF) theory, − Monte Carlo (MC), , and molecular dynamics (MD). − They found that the compatibilization efficiency increases gradually as the concentration of copolymers increases. Recently, we have investigated regular block copolymers by performing dissipative-particle-dynamics (DPD) simulations .…”

Molecular dynamics simulation of α‐ZrP/UHMWPE blend composites containing compatibilizer and its tribological behavior under seawater lubrication

“…[18][19]20 Chen et al established a molecular model to predict the miscibility of polyimide/polyethylene hybrid systems and the enhancement effect of maleic anhydride-grafted polyethylene (MAH-g-PE) with the addition of compatibilizers. 21 Zhang et al systematically investigated the interfacial interactions between chitosan and functionalized graphene sheets with carboxylated (COOH ), aminated (NH 2 ), and hydroxylated (OH ) groups at the electronic level. 22 Xie et al used MD simulations to study the effects of nano-SiO 2 dopants and cross-linked structures on microstructure and thermomechanical properties.…”

“…By applying this method, we can obtain many results that are difficult or impossible to obtain and observe with traditional experiments 18–19,20 . Chen et al established a molecular model to predict the miscibility of polyimide/polyethylene hybrid systems and the enhancement effect of maleic anhydride‐grafted polyethylene (MAH‐g‐PE) with the addition of compatibilizers 21 . Zhang et al systematically investigated the interfacial interactions between chitosan and functionalized graphene sheets with carboxylated (COOH), aminated (NH 2 ), and hydroxylated (OH) groups at the electronic level 22 .…”