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

2018 ◽  
Vol 56 (23) ◽  
pp. 1552-1566 ◽  
Author(s):  
Min Zhang ◽  
Zhiwei Cui ◽  
Lynda Catherine Brinson
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Block Copolymers ◽  
Coarse Grained ◽  
Dynamics Models ◽  
Coarse Grained Molecular Dynamics

Coarse-grained simulation of the self-assembly of lipid vesicles concomitantly with novel block copolymers with multiple tails

Soft Matter ◽  
2021 ◽  
Author(s):  
Alexander Kantardjiev
Keyword(s):  
Molecular Dynamics ◽  
Block Copolymers ◽  
Self Assembly ◽  
Lipid Vesicles ◽  
The Self ◽  
Coarse Grained ◽  
Copolymer Concentration ◽  
Copolymer Structure ◽  
Coarse Grained Molecular Dynamics

We carried out a series of coarse-grained molecular dynamics liposome-copolymer simulations with varying extent of copolymer concentration in an attempt to understand the effect of copolymer structure and concentration on vesicle self-assembly and stability.

Scattering patterns and stress–strain relations on phase-separated ABA block copolymers under uniaxial elongating simulations

Soft Matter ◽  
2019 ◽  
Vol 15 (5) ◽  
pp. 926-936 ◽  
Author(s):  
Katsumi Hagita ◽  
Keizo Akutagawa ◽  
Tetsuo Tominaga ◽  
Hiroshi Jinnai
Keyword(s):  
Molecular Dynamics ◽  
Block Copolymers ◽  
Molecular Dynamics Simulations ◽  
Coarse Grained ◽  
Two Dimensional ◽  
Stress Strain ◽  
Uniaxial Stretching ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics

To develop molecularly based interpretations of the two-dimensional scattering patterns (2DSPs) of phase-separated block copolymers (BCPs), we performed coarse-grained molecular dynamics simulations of ABA tri-BCPs under uniaxial stretching for block-fractions where the A-segment (glassy domain) is smaller than the B-segment (rubbery domain), and estimated the behaviour of their 2DSPs.

Designing an ordered template of cylindrical arrays based on a simple flat plate confinement of block copolymers: a coarse-grained molecular dynamics study

Soft Matter ◽  
2018 ◽  
Vol 14 (4) ◽  
pp. 597-613 ◽  
Author(s):  
Shubham Pinge ◽  
Guanyang Lin ◽  
Durairaj Baskaran ◽  
Munirathna Padmanaban ◽  
Yong Lak Joo
Keyword(s):  
Molecular Dynamics ◽  
Block Copolymers ◽  
Flat Plate ◽  
Large Scale ◽  
Coarse Grained ◽  
Coarse Grained Molecular Dynamics

In this paper we study the morphology formed by asymmetric di-block copolymers (di-BCPs) under various confinements using a large-scale coarse-grained molecular dynamics (CGMD) framework.

scholarly journals Structural and Mechanical Properties of Ionic Di-block Copolymers via a Molecular Dynamics Approach

Polymers ◽  
2019 ◽  
Vol 11 (10) ◽  
pp. 1546
Author(s):  
Mengze Ma ◽  
Yao Fu
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Block Copolymers ◽  
Electrostatic Interactions ◽  
Glassy State ◽  
Limited Range ◽  
Dynamics Simulation ◽  
Charge Ratio ◽  
Coarse Grained ◽  
Coulombic Interaction

Polymerized ionic copolymers have recently evolved as a new class of materials to overcome the limited range of mechanical properties of ionic homopolymers. In this paper, we investigate the structural and mechanical properties of charged ionic homopolymers and di-block copolymers, while using coarse-grained molecular dynamics simulation. Tensile and compressive deformation are applied to the homopolymers and copolymers in the glassy state. The effect of charge ratio and loading direction on the stress-strain behavior are studied. It is found that the electrostatic interactions among charged pairs play major roles, as evidenced by increased Young’s modulus and yield strength with charge ratio. Increased charge ratio lead to enhanced stress contribution from both bonding and pairwise (Van der Waals + coulombic) interaction. The increase in the gyration of the radius is observed with increasing charge ratio in homopolymers, yet a reversed tendency is observed in copolymers. Introduced charge pairs leads to an increased randomness in the segmental orientation in copolymers.

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