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

Palmer, Kent I.; Lastoskie, Christian M.

doi:10.1063/1.1630792

Cited by 2 publications

(2 citation statements)

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“…However, if one goes beyond equilibrium and beyond the fluid state, the situation is much less satisfying. For example, very little work has been done on crosslinked polymer blends [360][361][362][363], even though they are common in applications. Physical crosslinks can be established if domains crystallize or become glassy.…”

Section: Future Challengesmentioning

confidence: 99%

“…359 Since the amphiphilic block favors interfaces, the morphology of the mesophases changes completely and is characterized by thin channels and slits. Lay et al and Palmer et al have studied the computationally challenging problem of microphase separation in randomly crosslinked binary blends, [360][361][362] and also the inverse problem, to which extent ordered copolymer structures can be stabilized by cross-linking. 363 A large amount of simulation work on copolymer melts has been done with timedependent Ginzburg-Landau approaches.…”

Section: Pure Bulk Copolymer Meltsmentioning

confidence: 99%

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Theory and Simulation of Multiphase Polymer Systems

Schmid

2011

Handbook of Multiphase Polymer Systems

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The theory of multiphase polymer systems has a venerable tradition. The 'classical' theory of polymer demixing, the Flory-Huggins theory, was developed in the 1940s [1,2]. It is still the starting point for most current approaches -be they improved theories for polymer (im)miscibility that take into account the microscopic structure of blends more accurately, or sophisticated field theories that allow to study inhomogeneous multicomponent systems of polymers with arbitrary architectures in arbitrary geometries. In contrast, simulations of multiphase polymer systems are quite young. They are still limited by the fact that one must simulate a large number of large molecules in order to obtain meaningful results. Both powerful computers and smart modeling and simulation approaches are necessary to overcome this problem.In the limited space of this chapter, we can only give a taste of the state-of-the-art in both areas, theory and simulation. Since the theory has reached a fairly mature stage by now, many aspects of it are covered in textbooks on polymer physics [3][4][5][6][7][8][9]. The information on the state-of-the art of simulations is much more scattered. This is why we have put some effort into putting together a representative list of references in this area -which is of course still far from complete.The chapter is organized as follows. In Section II, we briefly introduce some basic concepts of polymer theory. The purpose of this part is to make the chapter accessible to readers who are not very familiar with polymer physics; it can safely be skipped by the others. Section III is devoted to the theory of multiphase polymer systems. We recapitulate the Flory-Huggins theory and introduce in particular the concept of the Flory interaction parameter (the χ parameter), which is a central ingredient in most theoretical descriptions of multicomponent polymer systems. Then we focus on one of the most successful mean-field theories for inhomogeneous (co)polymer blends, the self-consistent field theory. We sketch the main idea, discuss various Handbook of Multiphase Polymer Systems, First Edition. Edited by Abderrahim Boudenne, Laurent Ibos, Yves Candau, and Sabu Thomas.

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Section: Future Challengesmentioning

confidence: 99%

Section: Pure Bulk Copolymer Meltsmentioning

confidence: 99%

Theory and Simulation of Multiphase Polymer Systems

Schmid

2011

Handbook of Multiphase Polymer Systems

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Interior segment regrowth configurational-bias algorithm for the efficient sampling and fast relaxation of coarse-grained polyethylene and polyoxyethylene melts on a high coordination lattice

Rane

Mattice

2005

The Journal of Chemical Physics

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We demonstrate the application of a modified form of the configurational-bias algorithm for the simulation of chain molecules on the second-nearest-neighbor-diamond lattice. Using polyethylene and poly(ethylene-oxide) as model systems we show that the present configurational-bias algorithm can increase the speed of the equilibration by at least a factor of 2-3 or more as compared to the previous method of using a combination of single-bead and pivot moves along with the Metropolis sampling scheme [N. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. H. Teller, and E. Teller, J. Chem. Phys. 21, 1087 (1953)]. The increase in the speed of the equilibration is found to be dependent on the interactions (i.e., the polymer being simulated) and the molecular weight of the chains. In addition, other factors not considered, such as the density, would also have a significant effect. The algorithm is an extension of the conventional configurational-bias method adapted to the regrowth of interior segments of chain molecules. Appropriate biasing probabilities for the trial moves as outlined by Jain and de Pablo for the configurational-bias scheme of chain ends, suitably modified for the interior segments, are utilized [T. S. Jain and J. J. de Pablo, in Simulation Methods for Polymers, edited by M. Kotelyanskii and D. N. Theodorou (Marcel Dekker, New York, 2004), pp. 223-255]. The biasing scheme satisfies the condition of detailed balance and produces efficient sampling with the correct equilibrium probability distribution of states. The method of interior regrowth overcomes the limitations of the original configurational-bias scheme and allows for the simulation of polymers of higher molecular weight linear chains and ring polymers which lack chain ends.

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

Cited by 2 publications

References 41 publications

Theory and Simulation of Multiphase Polymer Systems

Theory and Simulation of Multiphase Polymer Systems

Interior segment regrowth configurational-bias algorithm for the efficient sampling and fast relaxation of coarse-grained polyethylene and polyoxyethylene melts on a high coordination lattice

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