Coarse-grained molecular dynamics modeling of segmented block copolymers: impact of the chain architecture on crystallization and morphology

M Nébouy, J Morthomas, C Fusco, GP Baeza… - …, 2020 - ACS Publications
We extend our recent coarse-grained model describing semicrystalline homopolymers to
simulate the morphology and phase transitions of thermoplastic elastomers made of …

Linear, Star, Comb, and Ring Crystallizable Multiblock Copolymers Investigated by Molecular Dynamics Simulations

J Morthomas, V Viola, V Vallejo-Otero… - Macromolecules, 2023 - ACS Publications
We use coarse-grained molecular dynamics simulations to study the impact of the chain
topology on the structure and thermal and mechanical properties of crystallizable multiblock …

Dynamic Monte Carlo simulations of strain-induced crystallization in multiblock copolymers: effects of dilution

Y Guo, J Wang, W Luo, W Hu - Soft Matter, 2022 - pubs.rsc.org
Multiblock copolymers containing alternating semicrystalline and molten blocks are good
thermoplastic elastomers. Their crystallization in the stretching process is however …

Mechanical properties of hard–soft block copolymers calculated from coarse‐grained molecular dynamics models

M Zhang, Z Cui… - Journal of Polymer …, 2018 - Wiley Online Library
To relate the mechanical responses of hard–soft copolymer systems with their
microstructures, a coarse‐grained molecular dynamics approach is employed, and …

Dynamic Monte Carlo simulations of strain-induced crystallization in multiblock copolymers: effects of microphase separation

Y Guo, W Luo, J Zhang, W Hu - Polymer, 2023 - Elsevier
Semicrystalline multiblock copolymers holding alternatingly crystallizable and
noncrystallizable blocks are good thermoplastic elastomers that are commonly processed …

Properties of random block copolymer morphologies: molecular dynamics and single-chain-in-mean-field simulations

B Steinmüller, M Müller, KR Hambrecht… - …, 2012 - ACS Publications
The equilibrium structure and ordering kinetics of random AB block copolymers is
investigated using a Lennard-Jones bead–spring model and a soft, coarse-grained model …

Understanding chain folding morphology of semicrystalline polymers based on a rod–coil multiblock model

F Liu, T Sun, P Tang, H Zhang, F Qiu - Soft Matter, 2017 - pubs.rsc.org
We employ a rod–coil multiblock molecular chain model to investigate chain folding
behavior, which is a significant characteristic in semicrystalline polymers, by using the …

Correlating structure-mechanics relationship of multiblock copolymers: Insights from molecular dynamics simulation

W Huang, Q Chen, P Duan, L Zhang, J Shen, J Liu - Polymer, 2023 - Elsevier
Multiblock copolymers (MBCs) have garnered considerable interest in both industrial and
fundamental polymer science. However, the phase structure and properties at a molecular …

Breakout and breakdown induced by crystallization in cylinder-forming diblock copolymers

Y Qian, T Cai, W Hu - Macromolecules, 2008 - ACS Publications
We report dynamic Monte Carlo simulations of polymer crystallization confined softly in
cylindrical microdomains of diblock copolymers. We observed both the breakout that …

Brownian molecular dynamics simulation on self-assembly behavior of diblock copolymers: influence of chain conformation

S Lin, X He, Y Li, J Lin, T Nose - The Journal of Physical Chemistry …, 2009 - ACS Publications
Brownian molecular dynamic simulations are applied on the self-assembly behavior of AB-
type diblock copolymers. The influence of chain conformation of core-forming A-block …