Molecular dynamics simulation of diffusion of O2 and CO2 in amorphous poly(ethylene terephthalate) and related aromatic polyesters

Stabiliser diffusion in long-term pressure tested polypropylene pipes analysed by IR microscopy

“…This leads to an increase of volume inside the sample which is not occupied by the polymer (free volume). Hence, the mobility of the stabiliser is increased and the diffusion is facilitated [28]. Another reason of accelerated stabiliser diffusion would be the formation of micro cracks which is supposed to happen in the second branch of the time-to-failure curves in Fig.…”

Dielectric and Transport Properties of Acetonitrile at Varying Temperatures: a Molecular Dynamics Study

“…The force field was reported to be worked well at various temperatures. [39][40][41][42] Intra-molecular interactions are the sum of bond stretching (E B ), bond-angle bending (E A , three body), dihedral angle torsion (E T , four body) and inversion (E I , four body) interactions. Dihedral angle torsion and inversion terms were not taken into account according to DREIDING/ A.…”

A molecular simulation study of cavity size distributions and diffusion in para and meta isomers

“…Molecular modeling techniques have been widely used to obtain better theoretical understanding of the relationship between chemical structure, including effect of the symmetry, and the transport behavior of non-porous amorphous polymer membranes [14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29]. Pavel and Shanks [14] have simulated the diffusion of oxygen and carbon dioxide in amorphous poly(ethylene terephthalate) and showed that the diffusion coefficients for both oxygen and carbon dioxide molecules increased exponentially with an increase in free volume.…”