Dissipative Particle Dynamics Studies on the Self-Assembling Dynamics of the Peptide Amphiphiles

2008 ◽  
Vol 1135 ◽  
Author(s):  
Taiga Seki ◽  
Noriyoshi Arai ◽  
Taku Ozawa ◽  
Tomoko Shimada ◽  
Kenji Yasuoka ◽  
...  
Keyword(s):  
Self Assembly ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
The Self ◽  
Peptide Amphiphiles ◽  
Coarse Grained ◽  
Coarse Grained Model ◽  
Self Assembling ◽  
Micro Structures ◽  
Good Agreement

ABSTRACTA coarse-grained model of peptide amphiphiles (PA) dissolved in aqueous solution was presented, where the effects of PA concentration, temperature and shear stress upon the self-assembly of PA were numerically studied by dissipative particle dynamics (DPD) simulation. We technically investigate the repulsion parameter aHW which indicates the repulsion force between the hydrophilic head of PA and water molecules, hence, at the same time, indicating the change in temperature. It was found that aHW played an important role in the self-assembly dynamics and in the resulting micro-structures of PA. By imposing shear strain on the simulation system, the formation of wormlike PA micelles was accelerated. The simulation results were in good agreement with our previous experimental results and the mechanism of shear-induced transition was proposed.

scholarly journals Self-assembly of peptide amphiphiles by vapor pressure osmometry and dissipative particle dynamics

RSC Advances ◽  
2018 ◽  
Vol 8 (47) ◽  
pp. 26461-26468
Author(s):  
Taiga Seki ◽  
Noriyoshi Arai ◽  
Donguk Suh ◽  
Taku Ozawa ◽  
Tomoko Shimada ◽  
...  
Keyword(s):  
Vapor Pressure ◽  
Molecular Simulation ◽  
Self Assembly ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
The Self ◽  
Peptide Amphiphiles ◽  
Vapor Pressure Osmometry ◽  
Water Interaction ◽  
Assembly Behavior

Vapor pressure osmometry measurements and molecular simulation were carried out to investigate the self-assembly behavior of peptide amphiphiles. The results revealed that the head–water interaction plays an important role for their microstructure.

The Self-Assembly of an Amphiphilic Block Copolymer: A Dissipative Particle Dynamics Study

2005 ◽  
Vol 42 (3) ◽  
pp. 180-183 ◽  
Author(s):  
S. G. Schulz ◽  
U. Frieske ◽  
H. Kuhn ◽  
G. Schmid ◽  
F. Müller ◽  
...  
Keyword(s):  
Block Copolymer ◽  
Self Assembly ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
The Self ◽  
Amphiphilic Block Copolymer

THE SIMULATION OF POLYSTYRENE/NANOPARTICLES COMPOSITE MICROSPHERES USING DISSIPATIVE PARTICLE DYNAMICS

2013 ◽  
Vol 12 (02) ◽  
pp. 1250111 ◽  
Author(s):  
HAILONG XU ◽  
QIUYU ZHANG ◽  
HEPENG ZHANG ◽  
BAOLIANG ZHANG ◽  
CHANGJIE YIN
Keyword(s):  
Dissipative Particle Dynamics ◽  
Sodium Dodecyl ◽  
Coarse Graining ◽  
Particle Dynamics ◽  
Coarse Grained ◽  
Polystyrene Nanoparticles ◽  
Coarse Grained Model ◽  
Composite Microspheres ◽  
Polystyrene Matrix ◽  
Materials Studio

Dissipative particle dynamics (DPD) was initially used to simulate the polystyrene/nanoparticle composite microspheres (PNCM) in this paper. The coarse graining model of PNCM was established. And the DPD parameterization of the model was represented in detail. The DPD repulsion parameters were calculated from the cohesive energy density which could be calculated by amorphous modules in Materials Studio. The equilibrium configuration of the simulated PNCM shows that the nanoparticles were actually "modified" with oleic acid and the modified nanoparticles were embedded in the bulk of polystyrene. As sodium dodecyl sulfate (SDS) was located in the interface between water and polystyrene, the hydrophilic head of SDS stretched into water while the hydrophobic tailed into polystyrene. All simulated phenomena were consistent with the experimental results in preparation of polystyrene/nanoparticles composite microspheres. The effect of surface modification of nanoparticles on its dispersion in polystyrene matrix was also studied by adjusting the interaction parameters between the OA and NP beads. The final results indicated that the nanoparticles removed from the core of composite microsphere to the surface with increase of a OA-NP . All the simulated results demonstrated that our coarse–grained model was reasonable.

A dissipative particle dynamics simulation study on phase diagrams for the self-assembly of amphiphilic hyperbranched multiarm copolymers in various solvents

Soft Matter ◽  
2017 ◽  
Vol 13 (36) ◽  
pp. 6178-6188 ◽  
Author(s):  
Haina Tan ◽  
Chunyang Yu ◽  
Zhongyuan Lu ◽  
Yongfeng Zhou ◽  
Deyue Yan
Keyword(s):  
Phase Diagrams ◽  
Simulation Study ◽  
Self Assembly ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
The Self ◽  
Dynamics Simulation ◽  
Dynamics Simulations ◽  
First Time ◽  
Dissipative Particle Dynamics Simulation

This work discloses for the first time the self-assembly phase diagrams of amphiphilic hyperbranched multiarm copolymers in various solvents by dissipative particle dynamics simulations.

The biphasic effect of ABA triblock copolymers on the self-assembly of surfactants: insight from dissipative particle dynamics

2019 ◽  
Vol 4 (4) ◽  
pp. 921-928 ◽  
Author(s):  
Jiawei Li ◽  
Junfeng Wang ◽  
Qiang Yao ◽  
Yan Zhang ◽  
Youguo Yan ◽  
...  
Keyword(s):  
Self Assembly ◽  
Triblock Copolymers ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
The Self ◽  
Biphasic Effect

ABA triblock copolymers have been demonstrated to be able to produce a biphasic effect on the self-assembly of surfactants.

scholarly journals Self-assembly of mono- and poly-dispersed nanoparticles on emulsion droplets: antagonistic vs. synergistic effects as a function of particle size

2020 ◽  
Vol 22 (39) ◽  
pp. 22662-22673
Author(s):  
Abeer Khedr ◽  
Alberto Striolo
Keyword(s):  
Particle Size ◽  
Self Assembly ◽  
Synergistic Effects ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
The Self ◽  
Oil Droplet ◽  
Emulsion Droplets ◽  
Dynamics Simulations

In this work, using dissipative particle dynamics simulations, we provide fundamental insights into the self-assembly of nanoparticles (NPs) on oil droplet surfaces.

The self-assembly and secondary structure of peptide amphiphiles determine the membrane permeation activity

RSC Advances ◽  
2014 ◽  
Vol 4 (58) ◽  
pp. 30654-30657 ◽  
Author(s):  
Rie Wakabayashi ◽  
Yuko Abe ◽  
Noriho Kamiya ◽  
Masahiro Goto
Keyword(s):  
Secondary Structure ◽  
Membrane Permeability ◽  
Self Assembly ◽  
The Self ◽  
Peptide Amphiphiles ◽  
Membrane Permeation ◽  
Related Peptide ◽  
Self Assembling

New GALA-related peptide amphiphiles were designed and the influence of their self-assembling propensity and the secondary structure on the membrane permeability was studied.

Self-assembly of linear diblock copolymers in selective solvents: from single micelles to particles with tri-continuous inner structures

Soft Matter ◽  
2020 ◽  
Vol 16 (26) ◽  
pp. 6056-6062 ◽  
Author(s):  
Xianggui Ye ◽  
Bamin Khomami
Keyword(s):  
Diblock Copolymer ◽  
Self Assembly ◽  
Large Scale ◽  
Diblock Copolymers ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
The Self ◽  
Selective Solvent ◽  
Selective Solvents

Large-scale dissipative particle dynamics (DPD) simulations have been performed to investigate the self-assembly of over 20 000 linear diblock copolymer chains in a selective solvent.

Dissipative particle dynamics simulation study on self-assembly of amphiphilic hyperbranched multiarm copolymers with different degrees of branching

Soft Matter ◽  
2015 ◽  
Vol 11 (43) ◽  
pp. 8460-8470 ◽  
Author(s):  
Haina Tan ◽  
Wei Wang ◽  
Chunyang Yu ◽  
Yongfeng Zhou ◽  
Zhongyuan Lu ◽  
...  
Keyword(s):  
Simulation Study ◽  
Self Assembly ◽  
Dissipative Particle Dynamics ◽  
Hyperbranched Polymers ◽  
Particle Dynamics ◽  
The Self ◽  
Dynamics Simulation ◽  
Degree Of Branching ◽  
Dynamics Simulations ◽  
Dissipative Particle Dynamics Simulation

This work demonstrates the effect of degree of branching on the self-assembly of amphiphilic hyperbranched polymers by dissipative particle dynamics simulations.

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