Effect of monomer sequence on structural and dynamic properties of ethylene-propylene copolymer melts

Jamornsuriya, Supanont; Vao‐soongnern, Visit

doi:10.1007/s10965-022-03177-1

Cited by 2 publications

(1 citation statement)

References 27 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…On the other hand, molecular simulations of coarse-grained polymer models are one of the possible ways to solve these problems. Monte Carlo (MC) simulation of the RIS representation of chemically realistic chains on the second nearest neighbor diamond (2nnd ) lattice has been developed and reported for the properties of different kinds of polymer surfaces including free-standing polyethylene thin-film, [14,15] nanofiber, [16,17] and nanoparticle. [18][19][20] More recent works were reported for the effect of solvent quality [21] and bimodal molecular weight [22] on structural characteristics of poly(ethylene oxide) nanoparticles.…”

Section: Introductionmentioning

confidence: 99%

Molecular Simulation of Conformational and Structural Properties of Random Copolymer Nanoparticles

Vao‐soongnern

2023

Macromolecular Symposia

Self Cite

View full text Add to dashboard Cite

Random copolymer nanoparticles are studied by Monte Carlo simulation of coarse-grained models on the second nearest neighbor diamond (2nnd) lattice. Molecular and surface properties of free-standing nanoparticle are characterized as a function of co-monomer fraction. "Polyethylene-like copolymer" chains are treated by the Rotational Isomeric State (RIS) model of polyethylene (PE). To mimic the characteristics of copolymer chain, non-bonded interactions with stronger attraction of comonomer units are described by different Lennard-Jones (LJ) potential parameters. For higher co-monomer fraction, the bulk densities of nanoparticles are increased and the interfacial profile is sharper. Molecular dimension and shape are changed as a function of co-monomer composition and mostly in the region close to the surface.

show abstract