Self-assembly of polymer-tethered nanoparticles with uniform and Janus surfaces in nanotubes

Soft Matter ◽  
2021 ◽  
Author(s):  
Takumi Sato ◽  
Yusei Kobayashi ◽  
Takenobu Michioka ◽  
Noriyoshi Arai
Keyword(s):  
Phase Diagrams ◽  
Molecular Simulation ◽  
Self Assembly ◽  
Coarse Grained ◽  
Self Assembled

In this study, a coarse-grained molecular simulation was performed to investigate the morphologies and phase diagrams of self-assembled polymer-tethered nanoparticles (NPs) confined in nanotubes (NTs). Unlike ordinary NPs, polymer-tethered NPs...

Self-assembly of spheroidal triblock Janus nanoparticle solutions in nanotubes

2019 ◽  
Vol 4 (1) ◽  
pp. 122-132 ◽  
Author(s):  
Yusei Kobayashi ◽  
Takuya Inokuchi ◽  
Atushi Nishimoto ◽  
Noriyoshi Arai
Keyword(s):  
Phase Diagrams ◽  
Self Assembly ◽  
Molecular Simulations ◽  
Coarse Grained ◽  
Janus Nanoparticles ◽  
Self Assembled

We have performed coarse-grained molecular simulations to investigate the morphologies and phase diagrams of self-assembled spheroidal triblock Janus nanoparticles (JNPs) confined in nanotubes.

Phase Diagrams of Self-Assembled Mono-Tethered Nanospheres from Molecular Simulation and Comparison to Surfactants

Langmuir ◽  
2005 ◽  
Vol 21 (21) ◽  
pp. 9488-9494 ◽  
Author(s):  
Christopher R. Iacovella ◽  
Mark A. Horsch ◽  
Zhenli Zhang ◽  
Sharon C. Glotzer
Keyword(s):  
Phase Diagrams ◽  
Molecular Simulation ◽  
Self Assembled

scholarly journals Self-assembly behaviours of primitive and modern lipid membrane solutions: a coarse-grained molecular simulation study

2016 ◽  
Vol 18 (28) ◽  
pp. 19426-19432 ◽  
Author(s):  
Noriyoshi Arai ◽  
Yuki Yoshimoto ◽  
Kenji Yasuoka ◽  
Toshikazu Ebisuzaki
Keyword(s):  
Molecular Simulation ◽  
Simulation Study ◽  
Self Assembly ◽  
Lipid Membrane ◽  
Water Systems ◽  
Coarse Grained ◽  
Early Earth

This paper presents a method to systematically model the behaviour of prebiotic lipid–water systems over a range of plausible early Earth conditions.

Orientational Order in Self-Assembled Nanocrystal Superlattices

2018 ◽  
Author(s):  
Zhaochuan Fan ◽  
Michael Gruenwald
Keyword(s):  
Self Assembly ◽  
Orientational Order ◽  
Functional Materials ◽  
Structural Diversity ◽  
Coarse Grained ◽  
Precise Control ◽  
Nanoparticle Shape ◽  
Nanoparticle Interactions ◽  
Ligand Interactions ◽  
Self Assembled

<p>Self-assembly of nanocrystals into functional materials requires precise control over nanoparticle interactions in solution, which are dominated by organic ligands that densely cover the surface of nanocrystals. Recent experiments have demonstrated that small truncated-octahedral nanocrystals can self-assemble into a range of superstructures with different translational and orientational order of nanocrystals. The origin of this structural diversity remains unclear. Here, we use molecular dynamics computer simulations to study the self-assembly of these nanocrystals over a broad range of ligand lengths and solvent conditions. Our model, which is based on a coarse-grained description of ligands and solvent effects, reproduces the experimentally observed superstructures, including recently observed superlattices with partial and short-ranged orientational alignment of nanocrystals. We show that small differences in nanoparticle shape, ligand length and coverage, and solvent conditions can lead to markedly different self-assembled superstructures due to subtle changes in the free energetics of ligand interactions. Our results rationalize the large variety of different reported superlattices self-assembled from seemingly similar particles and can serve as a guide for the targeted self-assembly of nanocrystal superstructures.</p>

Coarse-grained molecular simulation of self-assembly nanostructures of CTAB on nanoscale graphene

2015 ◽  
Vol 42 (1) ◽  
pp. 31-38 ◽  
Author(s):  
Shuyan Liu ◽  
Dan Wu ◽  
Xiaoning Yang
Keyword(s):  
Molecular Simulation ◽  
Self Assembly ◽  
Coarse Grained

Self-Assembled Morphologies of Diblock Copolymers Confined in Multiwalled Carbon Nanotubes

2013 ◽  
Vol 815 ◽  
pp. 512-515
Author(s):  
Yu Xin Zuo ◽  
Guo Qing Wang ◽  
Ying Yu ◽  
Chun Cheng Zuo ◽  
Yi Rui Wang
Keyword(s):  
Carbon Nanotubes ◽  
Multiwalled Carbon Nanotubes ◽  
Self Assembly ◽  
Diblock Copolymers ◽  
Three Dimensional ◽  
Md Simulations ◽  
Surface Interactions ◽  
Coarse Grained ◽  
Multiwalled Carbon ◽  
Self Assembled

Self-assembly of symmetric diblock copolymers (DCP) confined in multiwalled carbon nanotubes (MWCNTs) is studied using coarse-grained molecular dynamic (MD) simulations. The dependence of the self-assembled morphologies on the strength of the surface interactions is examined systematically. A rich variety of novel morphologies under the three-dimensional confinement have been revealed. The adsorption energy and cohesive energy have been discussed qualitatively and used to account for the appearance of the complex morphological transition.

Orientational Order in Self-Assembled Nanocrystal Superlattices

2018 ◽  
Author(s):  
Zhaochuan Fan ◽  
Michael Gruenwald
Keyword(s):  
Self Assembly ◽  
Orientational Order ◽  
Functional Materials ◽  
Structural Diversity ◽  
Coarse Grained ◽  
Precise Control ◽  
Nanoparticle Shape ◽  
Nanoparticle Interactions ◽  
Ligand Interactions ◽  
Self Assembled

<p>Self-assembly of nanocrystals into functional materials requires precise control over nanoparticle interactions in solution, which are dominated by organic ligands that densely cover the surface of nanocrystals. Recent experiments have demonstrated that small truncated-octahedral nanocrystals can self-assemble into a range of superstructures with different translational and orientational order of nanocrystals. The origin of this structural diversity remains unclear. Here, we use molecular dynamics computer simulations to study the self-assembly of these nanocrystals over a broad range of ligand lengths and solvent conditions. Our model, which is based on a coarse-grained description of ligands and solvent effects, reproduces the experimentally observed superstructures, including recently observed superlattices with partial and short-ranged orientational alignment of nanocrystals. We show that small differences in nanoparticle shape, ligand length and coverage, and solvent conditions can lead to markedly different self-assembled superstructures due to subtle changes in the free energetics of ligand interactions. Our results rationalize the large variety of different reported superlattices self-assembled from seemingly similar particles and can serve as a guide for the targeted self-assembly of nanocrystal superstructures.</p>

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