Self-assembly of carbon nanotubes in polymer melts: simulation of structural and electrical behaviour by hybrid particle-field molecular dynamics

Nanoscale ◽  
2016 ◽  
Vol 8 (34) ◽  
pp. 15538-15552 ◽  
Author(s):  
Ying Zhao ◽  
Maksym Byshkin ◽  
Yue Cong ◽  
Toshihiro Kawakatsu ◽  
Liberata Guadagno ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Self Assembly ◽  
Polymer Melts ◽  
Electrical Behaviour ◽  
Particle Field ◽  
Hybrid Particle

scholarly journals Atomistic hybrid particle‐field molecular dynamics combined with slip‐springs : Restoring entangled dynamics to simulations of polymer melts

2020 ◽  
Vol 42 (1) ◽  
pp. 6-18 ◽  
Author(s):  
Zhenghao Wu ◽  
Andreas Kalogirou ◽  
Antonio De Nicola ◽  
Giuseppe Milano ◽  
Florian Müller‐Plathe
Keyword(s):  
Molecular Dynamics ◽  
Polymer Melts ◽  
Particle Field ◽  
Hybrid Particle

scholarly journals Hybrid Particle-Field Molecular Dynamics Simulations of Charged Amphiphiles in an Aqueous Environment

2018 ◽  
Vol 14 (9) ◽  
pp. 4928-4937 ◽  
Author(s):  
Hima Bindu Kolli ◽  
Antonio de Nicola ◽  
Sigbjørn Løland Bore ◽  
Ken Schäfer ◽  
Gregor Diezemann ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Aqueous Environment ◽  
Particle Field ◽  
Hybrid Particle ◽  
Dynamics Simulations

scholarly journals Generation of well relaxed all atom models of stereoregular polymers: a validation of hybrid particle-field molecular dynamics for polypropylene melts of different tacticities

2020 ◽  
Vol 18 (2-3) ◽  
pp. 228-241
Author(s):  
Antonio De Nicola ◽  
Gianmarco Munaò ◽  
Nino Grizzuti ◽  
Finizia Auriemma ◽  
Claudio De Rosa ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Particle Field ◽  
Hybrid Particle ◽  
Stereoregular Polymers

Investigating limiting factors for self-assembly of carbon nanotubes: A molecular dynamics simulation study

2020 ◽  
Vol 504 ◽  
pp. 144397 ◽  
Author(s):  
Jianwei Zhang ◽  
Jianlei Cui ◽  
Fengqi Wei ◽  
Wenjun Wang ◽  
Xiaoqiao He ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Self Assembly ◽  
Dynamics Simulation ◽  
Limiting Factors

scholarly journals Micellization of Pluronic P123 in Water/Ethanol/Turpentine Oil Mixed Solvents: Hybrid Particle–Field Molecular Dynamic Simulation

Polymers ◽  
2019 ◽  
Vol 11 (11) ◽  
pp. 1806
Author(s):  
Zhao ◽  
Ma ◽  
Li ◽  
De Nicola ◽  
Yu ◽  
...  
Keyword(s):  
Self Assembly ◽  
Mixed Solvent ◽  
Mixed Solvents ◽  
Simulation Method ◽  
The Self ◽  
Dynamics Simulation ◽  
Radius Of Gyration ◽  
Particle Field ◽  
Hybrid Particle ◽  
Pluronic P123

The hybrid particle–field molecular dynamics simulation method (MD-SCF) was applied to study the self-assembly of Pluronic PEO20-PPO70-PEO20 (P123) in water/ethanol/turpentine oil- mixed solvents. In particular, the micellization process of P123 at low concentration (less than 20%) in water/ethanol/turpentine oil-mixed solvents was investigated. The aggregation number, radius of gyration, and radial density profiles were calculated and compared with experimental data to characterize the structures of the micelles self-assembled from P123 in the mixed solvent. This study confirms that the larger-sized micelles are formed in the presence of ethanol, in addition to the turpentine oil-swollen micelles. Furthermore, the spherical micelles and vesicles were both observed in the self-assembly of P123 in the water/ethanol/turpentine oil-mixed solvent. The results of this work aid the understanding of the influence of ethanol and oil on P123 micellization, which will help with the design of effective copolymer-based formulations.

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