Predicting the Mechanical Properties of Organic Semiconductors Using Coarse-Grained Molecular Dynamics Simulations

2016 ◽  
Vol 49 (7) ◽  
pp. 2886-2894 ◽  
Author(s):  
Samuel E. Root ◽  
Suchol Savagatrup ◽  
Christopher J. Pais ◽  
Gaurav Arya ◽  
Darren J. Lipomi
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Organic Semiconductors ◽  
Coarse Grained ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics

scholarly journals Tailoring the mechanical properties of polymer nanocomposites via interfacial engineering

2019 ◽  
Vol 21 (34) ◽  
pp. 18714-18726 ◽  
Author(s):  
Naishen Gao ◽  
Guanyi Hou ◽  
Jun Liu ◽  
Jianxiang Shen ◽  
Yangyang Gao ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polymer Nanocomposites ◽  
Coarse Grained ◽  
Enhancement Effect ◽  
Interfacial Engineering ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics

Using coarse-grained molecular-dynamics simulations, we have successfully fabricated ideal, mechanically-interlocked polymer nanocomposites exhibiting a significant mechanical enhancement effect.

Self-assembly and structural manipulation of diblock-copolymer grafted nanoparticles in a homopolymer matrix

2019 ◽  
Vol 21 (22) ◽  
pp. 11785-11796 ◽  
Author(s):  
Sai Li ◽  
Zhiyu Zhang ◽  
Guanyi Hou ◽  
Jun Liu ◽  
Yangyang Gao ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Diblock Copolymer ◽  
Self Assembly ◽  
Coarse Grained ◽  
Grafted Nanoparticles ◽  
Structural Manipulation ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics

Detailed coarse-grained molecular dynamics simulations are performed to investigate the structural and mechanical properties of nanoparticles (NPs) grafted with an amphiphilic AB diblock copolymer, with the A-block being compatible with NPs and the B-block being miscible with a homopolymer matrix.

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.

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