Mesoscale simulation of polymer reaction equilibrium: Combining dissipative particle dynamics with reaction ensemble Monte Carlo. II. Supramolecular diblock copolymers

2009 ◽  
Vol 130 (10) ◽  
pp. 104902 ◽  
Author(s):  
Martin Lísal ◽  
John K. Brennan ◽  
William R. Smith
Keyword(s):  
Monte Carlo ◽  
Diblock Copolymers ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
Mesoscale Simulation ◽  
Ensemble Monte Carlo ◽  
Polymer Reaction ◽  
Reaction Equilibrium

scholarly journals Dissipative Particle Dynamics Study on Interfacial Properties of Symmetric Ternary Polymeric Blends

Polymers ◽  
2021 ◽  
Vol 13 (9) ◽  
pp. 1516
Author(s):  
Dongmei Liu ◽  
Kai Gong ◽  
Ye Lin ◽  
Tao Liu ◽  
Yu Liu ◽  
...  
Keyword(s):  
Interfacial Tension ◽  
Chain Length ◽  
Triblock Copolymer ◽  
Diblock Copolymers ◽  
Triblock Copolymers ◽  
Dissipative Particle Dynamics ◽  
Interfacial Properties ◽  
Particle Dynamics ◽  
Polymeric Blends ◽  
Polymer Component

We investigated the interfacial properties of symmetric ternary An/AmBm/Bn and An/Am/2BmAm/2/Bn polymeric blends by means of dissipative particle dynamics (DPD) simulations. We systematically analyzed the effects of composition, chain length, and concentration of the copolymers on the interfacial tensions, interfacial widths, and the structures of each polymer component in the blends. Our simulations show that: (i) the efficiency of the copolymers in reducing the interfacial tension is highly dependent on their compositions. The triblock copolymers are more effective in reducing the interfacial tension compared to that of the diblock copolymers at the same chain length and concentration; (ii) the interfacial tension of the blends increases with increases in the triblock copolymer chain length, which indicates that the triblock copolymers with a shorter chain length exhibit a better performance as the compatibilizers compared to that of their counterparts with longer chain lengths; and (iii) elevating the triblock copolymer concentration can promote copolymer enrichment at the center of the interface, which enlarges the width of the phase interfaces and reduces the interfacial tension. These findings illustrate the correlations between the efficiency of copolymer compatibilizers and their detailed molecular parameters.

Self-assembly of symmetric rod-coil diblock copolymers in cylindrical nanopore

RSC Advances ◽  
2016 ◽  
Vol 6 (102) ◽  
pp. 100559-100567 ◽  
Author(s):  
Jian-Hua Huang ◽  
Jia-Jun Wu ◽  
Xiao-Wei Huang
Keyword(s):  
Self Assembly ◽  
Diblock Copolymers ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
Dynamics Simulation ◽  
Dissipative Particle Dynamics Simulation

Self-assembly of rod-coil (RC) symmetric diblock copolymers (DBCs) in a cylindrical nanopore is investigated by performing dissipative particle dynamics simulation.

A Comparison of Y‐, H‐, andπ‐shaped Diblock Copolymers via Dissipative Particle Dynamics

2008 ◽  
Vol 17 (4–5) ◽  
pp. 198-207 ◽  
Author(s):  
Ching‐I Huang ◽  
Li‐Fan Yang ◽  
Chih‐Hao Lin ◽  
Hsu‐Tung Yu
Keyword(s):  
Diblock Copolymers ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics

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.

Simulation study on the assembly of rod-coil diblock copolymers within coil-selective nanoslits

e-Polymers ◽  
2016 ◽  
Vol 16 (4) ◽  
pp. 343-349 ◽  
Author(s):  
Ya-Juan Su ◽  
Ze-Xin Ma ◽  
Jian-Hua Huang
Keyword(s):  
Phase Diagram ◽  
Self Assembly ◽  
Diblock Copolymers ◽  
Dissipative Particle Dynamics ◽  
Orientational Order ◽  
Particle Dynamics ◽  
The Self ◽  
Ordered Structures ◽  
Assembly Structure ◽  
Dynamics Simulations

AbstractDissipative particle dynamics simulations are performed to study the self-assembly of rod-coil (RC) diblock copolymers confined in a slit with two coil-selective surfaces. The effect of rod length and slit thickness on the assembly structure is investigated. A morphological phase diagram as a function of slit thickness and rod length is presented. We observe several ordered structures, such as perpendicular cylinders, parallel cylinders, and puck-shaped structure. In the assembly structures, long-range rod-rod orientational order is observed when the rod length exceeds a critical rod length. Our results show that the coil-selective slit influences the assembly structure as well as the rod orientation of RC diblock copolymers.

scholarly journals Combining Dissipative Particle Dynamics and Monte Carlo Techniques

1998 ◽  
Vol 147 (2) ◽  
pp. 507-517 ◽  
Author(s):  
S.M. Willemsen ◽  
T.J.H. Vlugt ◽  
H.C.J. Hoefsloot ◽  
B. Smit
Keyword(s):  
Monte Carlo ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
Monte Carlo Techniques

The electrostatic co-assembly in non-stoichiometric aqueous mixtures of copolymers composed of one neutral water-soluble and one polyelectrolyte (either positively or negatively charged) block: a dissipative particle dynamics study

2016 ◽  
Vol 18 (24) ◽  
pp. 16137-16151 ◽  
Author(s):  
Karel Šindelka ◽  
Zuzana Limpouchová ◽  
Martin Lísal ◽  
Karel Procházka
Keyword(s):  
Diblock Copolymers ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
Water Soluble ◽  
Aqueous Mixtures ◽  
Neutral Water

The electrostatic co-assembly in non-stoichiometric aqueous mixtures of diblock copolymers.

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