Soft particle model for block copolymers

Eurich, Frank; Karatchentsev, A.; Baschnagel, J.; Dieterich, W.; Maass, Philipp

doi:10.1063/1.2787007

Cited by 31 publications

(24 citation statements)

References 52 publications

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“…Nevertheless, conformations that significantly violate the ansatz are rare for random walks sufficiently long to model real polymers. It should be noted that the ellipsoidal polymer model has also been extended to block copolymers [64].…”

Section: B Penetrable Polymer Modelmentioning

confidence: 99%

Polymer crowding and shape distributions in polymer-nanoparticle mixtures

Lim

Denton

2014

The Journal of Chemical Physics

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Macromolecular crowding can influence polymer shapes, which is important for understanding the thermodynamic stability of polymer solutions and the structure and function of biopolymers (proteins, RNA, DNA) under confinement. We explore the influence of nanoparticle crowding on polymer shapes via Monte Carlo simulations and free-volume theory of a coarse-grained model of polymer-nanoparticle mixtures. Exploiting the geometry of random walks, we model polymer coils as effective penetrable ellipsoids, whose shapes fluctuate according to the probability distributions of the eigenvalues of the gyration tensor. Accounting for the entropic cost of a nanoparticle penetrating a larger polymer coil, we compute the crowding-induced shift in the shape distributions, radius of gyration, and asphericity of ideal polymers in a theta solvent. With increased nanoparticle crowding, we find that polymers become more compact (smaller, more spherical), in agreement with predictions of free-volume theory. Our approach can be easily extended to nonideal polymers in good solvents and used to model conformations of biopolymers in crowded environments.

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Section: B Penetrable Polymer Modelmentioning

confidence: 99%

Polymer crowding and shape distributions in polymer-nanoparticle mixtures

Lim

Denton

2014

The Journal of Chemical Physics

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“…[1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16] Strong theoretical interest in GC model stems from the fact that this bounded potential is useful for describing interactions between inherently penetrable entities, such as polymer coils. [13,15] As such, both thermodynamic [3,16] and dynamic [5][6][7][8][9][10][11] properties of GC fluids and binary mixtures have been extensively studied. It has been found that their transport coefficients exhibit anomalous behavior strongly reminiscent of waterlike model systems [17][18][19][20][21][22][23][24][25][26], with diffusivity increasing and viscosity decreasing with density over a certain range of thermodynamic conditions.…”

Section: Introductionmentioning

confidence: 99%

Structural and dynamical anomalies of a Gaussian core fluid: A mode-coupling theory study

Shall

Егоров

2010

The Journal of Chemical Physics

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We present a theoretical study of transport properties of a liquid comprised of particles interacting via Gaussian Core pair potential. Shear viscosity and self-diffusion coefficient are computed on the basis of the mode-coupling theory, with required structural input obtained from integral equation theory. Both self-diffusion coefficient and viscosity display anomalous density dependence, with diffusivity increasing and viscosity decreasing with density within a particular density range along several isotherms below a certain temperature. Our theoretical results for both transport coefficients are in good agreement with the simulation data.

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“…If details of the conformations are not of interest, the polymers can be replaced by single, soft particles with ellipsoidal shape. The idea was then pursued mainly by Eurich, Maass, and coworkers [217][218][219], who also suggested to extend the model to diblock copolymers by modeling them as dimers to account for their dumbbell shape [219]. Sambrisky and Guenza have recently worked out a microscopic foundation for coarse-graining diblock copolymers into such dumbbells, which is based on liquid-state integral equations [220].…”

Section: Ellipsoid Modelmentioning

confidence: 99%

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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Soft particle model for block copolymers

Cited by 31 publications

References 52 publications

Polymer crowding and shape distributions in polymer-nanoparticle mixtures

Polymer crowding and shape distributions in polymer-nanoparticle mixtures

Structural and dynamical anomalies of a Gaussian core fluid: A mode-coupling theory study

Theory and Simulation of Multiphase Polymer Systems

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