Ordering of Diblock Copolymer Materials on Patterned Substrates: a Single Chain in Mean Field Simulation Study

2007 ◽  
Vol 252 (1) ◽  
pp. 68-75 ◽  
Author(s):  
Marcus Müller ◽  
Kostas Daoulas
Keyword(s):  
Simulation Study ◽  
Diblock Copolymer ◽  
Mean Field ◽  
Patterned Substrates ◽  
Single Chain ◽  
Field Simulation

Morphology of multi-component polymer systems: single chain in mean field simulation studies

Soft Matter ◽  
2006 ◽  
Vol 2 (7) ◽  
pp. 573-583 ◽  
Author(s):  
Kostas Ch. Daoulas ◽  
Marcus Müller ◽  
Juan J. de Pablo ◽  
Paul F. Nealey ◽  
Grant D. Smith
Keyword(s):  
Mean Field ◽  
Simulation Studies ◽  
Single Chain ◽  
Polymer Systems ◽  
Field Simulation

Single chain in mean field simulation of flexible and semiflexible polymers: comparison with discrete chain self-consistent field theory

Soft Matter ◽  
2020 ◽  
Vol 16 (22) ◽  
pp. 5233-5249
Author(s):  
So Jung Park ◽  
Jaeup U. Kim
Keyword(s):  
Field Theory ◽  
Energy Analysis ◽  
Mean Field ◽  
Single Chain ◽  
Field Simulation ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Self Consistent Field Theory ◽  
Free Energy Analysis

Through quantitative free energy analysis, we demonstrate that discrete chain self-consistent field theory (DCSCFT) can serve as an intermediate tool positioned between single chain in mean field simulation and SCFT.

scholarly journals Single Chain Mean-Field Theory Study on Responsive Behavior of Semiflexible Polymer Brush

Materials ◽  
2021 ◽  
Vol 14 (4) ◽  
pp. 778
Author(s):  
Yingli Niu ◽  
Xiangyu Bu ◽  
Xinghua Zhang
Keyword(s):  
Field Theory ◽  
Message Passing Interface ◽  
Mean Field Theory ◽  
Mean Field ◽  
Algorithmic Complexity ◽  
Ensemble Average ◽  
Single Chain ◽  
Metropolis Monte Carlo ◽  
Rigid Rod ◽  
Chain Conformations

The application of single chain mean-field theory (SCMFT) on semiflexible chain brushes is reviewed. The worm-like chain (WLC) model is the best mode of semiflexible chain that can continuously recover to the rigid rod model and Gaussian chain (GC) model in rigid and flexible limits, respectively. Compared with the commonly used GC model, SCMFT is more applicable to the WLC model because the algorithmic complexity of the WLC model is much higher than that of the GC model in self-consistent field theory (SCFT). On the contrary, the algorithmic complexity of both models in SCMFT are comparable. In SCMFT, the ensemble average of quantities is obtained by sampling the conformations of a single chain or multi-chains in the external auxiliary field instead of solving the modified diffuse equation (MDE) in SCFT. The precision of this calculation is controlled by the number of bonds Nm used to discretize the chain contour length L and the number of conformations M used in the ensemble average. The latter factor can be well controlled by metropolis Monte Carlo simulation. This approach can be easily generalized to solve problems with complex boundary conditions or in high-dimensional systems, which were once nightmares when solving MDEs in SCFT. Moreover, the calculations in SCMFT mainly relate to the assemble averages of chain conformations, for which a portion of conformations can be performed parallel on different computing cores using a message-passing interface (MPI).

Single-chain-in-mean-field simulations of weak polyelectrolyte brushes

2016 ◽  
Vol 145 (22) ◽  
pp. 224902 ◽  
Author(s):  
F. Léonforte ◽  
U. Welling ◽  
M. Müller
Keyword(s):  
Mean Field ◽  
Single Chain ◽  
Polyelectrolyte Brushes

Temperature-Responsive Morphology Formation of PS-b-PI copolymer: A Dissipative Particle Dynamics Simulation Study

Soft Matter ◽  
2021 ◽  
Author(s):  
Natthiti Chiangraeng ◽  
Ukrit Keyen ◽  
Norio Yoshida ◽  
Piyarat Nimmanpipug
Keyword(s):  
Molecular Dynamics ◽  
Simulation Study ◽  
Diblock Copolymer ◽  
Self Assembly ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
Dynamics Simulation ◽  
Temperature Responsive ◽  
Classical Molecular Dynamics ◽  
Dissipative Particle Dynamics Simulation

Self-assembly responsiveness to stimuli of polystyrene-block-polyisoprene (PS-b-PI) diblock copolymer materials are explored by means of classical molecular dynamics (MD) and dissipative particle dynamics (DPD) simulations. A concerted relationship between the...

Sign in / Sign up

Export Citation Format

Share Document