The effect of the molecular weight and polydispersity index on the thermal conductivity of Polyamide 6: A molecular dynamics study

Experimental and theoretical studies on the formation of pure β-phase polymorphs during fabrication of polyvinylidene fluoride membranes by cyclic carbonate solvents

“…40 Previous studies have shown that this force field gives acceptable results for polymers and their solvents. [41][42][43][44] For each solvent, a simulation box containing 100 solvent molecules with an initial density of 0.4 g cm −3 was constructed and equilibrated for 1 ns to estimate the density and solubility parameters of the pure solvents in the NPT ensemble (i.e. with a constant number of molecules, temperature, and pressure) at 1 bar (Berendsen barostat 45 ) and 300 K (Nose thermostat 46 ).…”

Preparation of ionic liquid modified graphene and its effect on enhancing the properties of PA6 composites

“…4,5 Nevertheless, the thermal conductivity of PA6 has a rather low value, around 0.25 WÁm À1 Ák À1 , hence imposing significant constraints on its potential range of applications. 6 Currently, most automotive radiators are made of aluminum or copper, which is difficult to process and high cost, which is not conducive to large-scale production. 7,8 PA6 exhibits favorable processability and facilitates simple molding, while boasting a much lower mass compared to metal counterparts.…”

“…The material has favorable mechanical performance, resistance to solvents and weathering, and exceptional processability, 1–3 rendering it extensively used in both industrial manufacturing and everyday civilian applications 4,5 . Nevertheless, the thermal conductivity of PA6 has a rather low value, around 0.25 W·m −1 ·k −1 , hence imposing significant constraints on its potential range of applications 6 . Currently, most automotive radiators are made of aluminum or copper, which is difficult to process and high cost, which is not conducive to large‐scale production 7,8 .…”

Fully Atomistic Molecular Dynamics Simulation of the Structure and Morphology of Small‐Molecular Additives in Rubber Matrices

“…This force field has been shown to accurately predict polymers’ microstructure, conformation, and thermophysical properties, among others. [ 24–26 ] The total potential energy of COMPASSII is the sum of bonding and nonbonding interactions [ 6 ] $$\begin{equation}{E}_{total} = {E}_{bond} + {E}_{angle} + {E}_{torsion} + {E}_{oop} + {E}_{crossterm} + {E}_{vdW} + {E}_{ele}\end{equation}$$…”

“…This force field has been shown to accurately predict polymers' microstructure, conformation, and thermophysical properties, among others. [24][25][26] The total potential energy of COMPASSII is the sum of bonding and nonbonding interactions [6 ] Table 1. Proportion of each repeat unit of the three rubber molecules.…”