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.

scholarly journals Two Dimensional Scattering Patterns Analysis of Coarse Grained Molecular Dynamics Simulations on Filled Composites of End-modified SBR

2016 ◽  
Vol 89 (7) ◽  
pp. 199-204 ◽  
Author(s):  
Katsumi HAGITA ◽  
Tetsuo TOMINAGA ◽  
Takumi HATAZOE ◽  
Takuo SONE ◽  
Hiroshi MORITA ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Coarse Grained ◽  
Two Dimensional ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics

Understanding the Interaction of Block Copolymers with DMPC Lipid Bilayer Using Coarse-Grained Molecular Dynamics Simulations

2012 ◽  
Vol 116 (49) ◽  
pp. 14333-14345 ◽  
Author(s):  
Samira Hezaveh ◽  
Susruta Samanta ◽  
Antonio De Nicola ◽  
Giuseppe Milano ◽  
Danilo Roccatano
Keyword(s):  
Molecular Dynamics ◽  
Block Copolymers ◽  
Molecular Dynamics Simulations ◽  
Lipid Bilayer ◽  
Coarse Grained ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics

Adsorption-induced co-assembly of hairy and isotropic particles

2020 ◽  
Vol 22 (16) ◽  
pp. 8757-8767
Author(s):  
Tomasz Staszewski ◽  
Małgorzata Borówko
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Coarse Grained ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics

We use coarse-grained molecular dynamics simulations to study the behavior of polymer-tethered particles immersed in fluids of isotropic particles.

scholarly journals Formation mechanism of bound rubber in elastomer nanocomposites: a molecular dynamics simulation study

RSC Advances ◽  
2018 ◽  
Vol 8 (23) ◽  
pp. 13008-13017 ◽  
Author(s):  
Jun Liu ◽  
Haixiao Wan ◽  
Huanhuan Zhou ◽  
Yancong Feng ◽  
Liqun Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Formation Mechanism ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Bound Rubber ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics

The formation mechanism of the bound rubber in elastomer nanocomposites using the coarse-grained molecular-dynamics simulations.

Modeling gas transport in polymer-grafted nanoparticle membranes

Soft Matter ◽  
2019 ◽  
Vol 15 (3) ◽  
pp. 424-432 ◽  
Author(s):  
J. Wesley Barnett ◽  
Sanat K. Kumar
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Gas Transport ◽  
Gas Diffusion ◽  
Coarse Grained ◽  
Dynamics Simulations ◽  
Grafted Nanoparticle ◽  
Matrix Free ◽  
Coarse Grained Molecular Dynamics

We show that coarse-grained molecular dynamics simulations do not capture experimental trends for the gas diffusion in matrix-free polymer-grafted nanoparticle-based membranes.

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