Coarse-grained molecular dynamics modeling of segmented block copolymers: impact of the chain architecture on crystallization and morphology
We extend our recent coarse-grained model describing semicrystalline homopolymers to
simulate the morphology and phase transitions of thermoplastic elastomers made of …
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 …
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 …
thermoplastic elastomers. Their crystallization in the stretching process is however …
Mechanical properties of hard–soft block copolymers calculated from coarse‐grained molecular dynamics models
To relate the mechanical responses of hard–soft copolymer systems with their
microstructures, a coarse‐grained molecular dynamics approach is employed, and …
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 …
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 …
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 …
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 …
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 …
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 …
type diblock copolymers. The influence of chain conformation of core-forming A-block …
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