Journal ArticleDOI
Liquid-crystalline ordering in rod-coil diblock copolymers studied by mesoscale simulations.
TLDR
In this paper, the formation of lamella mesophases by cooling a fully disordered system composed of symmetric (A7B7) rod-coil diblock copolymers is shown.Abstract:
Using mesoscale dissipative particle dynamics (DPD) simulations, which ignore all atomistic details, we show the formation of lamella mesophases by cooling a fully disordered system composed of symmetric (A7B7) rod–coil diblock copolymers Equilibration is achieved very rapidly using DPD, and isotropic, smectic A and crystalline phases of the rod–like blocks can be observed either by heating or cooling An interesting pseudo–smectic phase can be characterized when the order–disorder transition temperature is above the clearing temperature This phase gradually fades into a normal microphase–separated structure as the system is heated through the clearing temperature Simulations of pure rods, however, show the formation of isotropic, nematic, smectic A and crystalline phasesread more
Citations
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Journal ArticleDOI
Progress in computer simulations of liquid crystals
TL;DR: In this article, the authors review some of the recent progress in the simulation of liquid crystals across a range of length and time scales, pointing to improvements in force fields made recently and discussing the progress towards accurate prediction of material properties.
Journal ArticleDOI
Molecular simulation of liquid crystals: progress towards a better understanding of bulk structure and the prediction of material properties.
TL;DR: This tutorial review covers recent progress in the field of computer simulation of liquid crystals and the development of the main "molecular-based" models for liquid crystals, which include lattice models, coarse-grained single site models based on hard and soft interaction potentials, atomistic models and multi-site coarse- grained models.
Journal ArticleDOI
Brownian Molecular Dynamics Simulation on Self-Assembly Behavior of Rod−Coil Diblock Copolymers
TL;DR: In this paper, the self-assembly behavior of rod−coil diblock copolymers is investigated using Brownian molecular dynamics simulations, where rod blocks tend to align orientationally and pack hexagonally in the core to form a smectic-like disk structure at the higher eRR.
Journal ArticleDOI
Self-assembly of polypeptide-based copolymers into diverse aggregates.
TL;DR: Recent advances in both experimental and simulation studies for the self-assembly behavior of polypeptide-based copolymers are reviewed.
Journal ArticleDOI
Dissipative particle dynamics in soft matter and polymeric applications — a review
TL;DR: In this article, the authors categorize and review the notable published works and document efforts that applied the dissipative particle dynamics (DPD) simulation technique to various important soft matter and polymeric applications, over the last decade.
References
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Book
Computer Simulation of Liquids
Michael P. Allen,D. J. Tildesley +1 more
TL;DR: In this paper, the gear predictor -corrector is used to calculate forces and torques in a non-equilibrium molecular dynamics simulation using Monte Carlo methods. But it is not suitable for the gear prediction problem.
Journal ArticleDOI
The effects of shape on the interaction of colloidal particles
TL;DR: In this article, it was shown that colloids in general are apt to exhibit considerable deviations from Raoult's law and that crystalline phases retaining a fair proportion of solvent may separate from concentrated solutions.
Journal ArticleDOI
Dissipative particle dynamics : bridging the gap between atomistic and mesoscopic simulation
TL;DR: In this article, a review of dissipative particle dynamics (DPD) as a mesoscopic simulation method is presented, and a link between these parameters and χ-parameters in Flory-Huggins-type models is made.
Journal ArticleDOI
Block Copolymer Thermodynamics: Theory and Experiment
TL;DR: Block copolymers are macromolecules composed of sequences, or blocks, of chemically distinct repeat units that make possible the sequential addition of monomers to various carbanion-ter minated ("living") linear polymer chains.
Journal ArticleDOI
Self-Assembly of Ordered Microporous Materials from Rod-Coil Block Copolymers
Samson A. Jenekhe,X. Linda Chen +1 more
TL;DR: The results demonstrate the potential of hierarchical self-assembly of macromolecular components for engineering complex two- and three-dimensional periodic and functional mesostructures.
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