Configurational bias Monte Carlo simulation of phase segregation in block copolymer networks

2004 ◽  
Vol 120 (1) ◽  
pp. 486-495 ◽  
Author(s):  
Kent I. Palmer ◽  
Christian M. Lastoskie
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Block Copolymer ◽  
Phase Segregation

scholarly journals Monte Carlo Simulation of Adsorption Processes on Heterogeneous Crystal Surfaces

2021 ◽  
Author(s):  
◽  
Leila Rajabibonab
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Crystal Growth ◽  
Block Copolymer ◽  
Crystal Surface ◽  
Kinetic Monte Carlo ◽  
Effective Rate ◽  
The Other ◽  
Surface Energies ◽  
Adsorption Processes

<p>The simulation of adsorption processes on a heterogeneous crystal surface is the main interest of this thesis. Two applications of this event have been developed with Kinetic Monte Carlo simulation. One is how to control the crystal growth by macromolecules and the other is how to measure the effective rate of interactions near a crystal surface. The first part of this thesis, considers the effective rate of catalytic conversion on a heterogeneous catalytic surface. We assume the crystal surface has two types of active site, one is neutral and the other one is highly active. We compared our result from simulation with the analytical method that is given by the homogenization theory. Our result revealed the importance of patterns of surface energies and the size of them on reaction rate.  In the second project we consider the adsorption of a homopolymer chain on a crystal surface with two types of surface energies in order to limit the growth of one site and let the other sites grow more. We developed a new Kinetic Monte Carlo simulation method in this part, which was also applied to block copolymer chains that are more complex than a homo-polymer chain. Using this method four important phases of the polymer chains at high temperatures and also the free energies of the system across different patterns of active sites have been found. We tested different types of co-polymers to find the most differentiative block copolymer for controlling the crystal growth.</p>

Monte Carlo simulation of block copolymer brushes

2007 ◽  
Vol 19 (20) ◽  
pp. 205137 ◽  
Author(s):  
Piotr Romiszowski ◽  
Andrzej Sikorski
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Block Copolymer ◽  
Copolymer Brushes

Monte Carlo Simulation of Adsorption of Di-Block Copolymers

1988 ◽  
Vol 140 ◽  
Author(s):  
Wan Y. Shih ◽  
Wei-Heng Shill ◽  
Ilhan A. Aksay
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Block Copolymer ◽  
Block Copolymers ◽  
Monte Carlo Simulations ◽  
Degree Of Polymerization ◽  
Radius Of Gyration ◽  
Adsorbed Layers ◽  
Experimental Findings ◽  
Repulsive Forces

AbstractIn this paper we are concerned with the morphology of the polymers adsorbedon surfaces, in particular di-block copolymers. Our work is motivated by the experimental findings of Fladziioannou et al. [1] on the steric forces between two adsorbed layers of di-block poly(vinyl-2-pyridine)\ polystyrene (PV2P\ PS) copolymer on mica surfaces. The PV2P block binds strongly on the mica surfaces and the PS block extends into thesolvent toluene (good solvent for PS). Hadziiouannou et al. found that the repulsive forces between the two surfaces start at a distance 1) larger than 10 times the radius of gyration RG of a free P' in toluene. Furthermore, the starting distance D increases with increasing degree of polymerization N of PS in a fashion I) ~ Na with a close to I. We,tudy the adsorption of di-block copolymer with Monte Carlo simulations. The Monte Carlo simulations are especially powerful in dealing with kinetics which is important in systems where hysteresis is observed II1 and cannot be appropriately taken into account by analytical (or numerical) calculations based onequilibrium assumptions.

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