Multiscale modeling of polystyrene in various environments

Sun, Qinqin; Pon, F.; Faller, Roland

doi:10.1016/j.fluid.2007.05.020

Cited by 15 publications

(17 citation statements)

References 25 publications

(36 reference statements)

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“…Sun and Faller 5 applied the same approach to polystyrene in the melt 45 and in other environments. 8 More recently, Fritz et al 6 proposed a finer scale model, where each PS monomer is represented by two beads, one associated with the backbone and one with the phenyl ring. The model takes into account and reproduces correlations between adjacent bonded degrees of freedom.…”

Section: Discussionmentioning

confidence: 99%

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Coarse-graining polymers with the MARTINI force-field: polystyrene as a benchmark case

Rossi

Monticelli

Puisto³

et al. 2011

Soft Matter

236

315

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Section: Discussionmentioning

confidence: 99%

“…Ultimately, structure-based models of polymers require additional parameterization efforts if one wishes to use them in combination with solvents 7 or other polymer species. 8 Indeed, CG simulation studies of polymers in dilute conditions are rare.…”

Section: Introductionmentioning

confidence: 99%

Coarse-graining polymers with the MARTINI force-field: polystyrene as a benchmark case

Rossi

Monticelli

Puisto³

et al. 2011

Soft Matter

236

315

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“…Polystyrene melt. We started with an already equilibrated (at 450 K, 1 bar) system of 48 atactic PS chains, 23,33 however, in a slightly larger simulation box so that the overall density of the system was slightly lower. The pressure and temperature were fixed to the correct values using Berendsen's P/T-coupling methods.…”

Section: Equilibrationmentioning

confidence: 99%

Structural properties of polystyrene oligomers in different environments: a molecular dynamics study

Bayramoglu

Faller

2011

Phys. Chem. Chem. Phys.

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We have performed detailed molecular dynamics simulations to investigate the effects of solvation and confinement on the structure of polystyrene (PS) oligomers in four different environments, melt, concentrated solution, dilute solution and confined concentrated solution at 450 K and 1 bar, respectively. Local packing of the monomers and the solvent (toluene, good solvent) molecules were monitored by means of radial distribution functions (RDFs). We have also investigated bond, angle, and dihedral angle distributions of the monomers. End-to-end distances, radii of gyration and persistence lengths were calculated to characterize the static properties. The chain in the dilute solution was found to exhibit more stretched conformations. Dilution effect of the solvent was observed in the RDFs between the monomer centers. Only slight conformational changes in the polymers were observed by solvation. The effect of confinement was mainly seen in the density profiles, which showed an oscillatory behavior in the confined system.

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“…Mattice and coworkers have carried out lattice simulations of blends containing polyethylene and polypropylene homopolymers and copolymers [168][169][170]. Faller et al have developed and studied a coarse-grained model for blends of polyisoprene and polystyrene [171][172][173].…”

Section: (Ii) Systematic Bottom-up Modelingmentioning

confidence: 99%

“…[168][169][170] Faller et al have developed and studied a coarse-grained model for blends of polyisoprene and polystyrene. [171][172][173] IV.2 Overview of structural models…”

Section: Systematic Bottom-up Modelingmentioning

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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Multiscale modeling of polystyrene in various environments

Cited by 15 publications

References 25 publications

Coarse-graining polymers with the MARTINI force-field: polystyrene as a benchmark case

Coarse-graining polymers with the MARTINI force-field: polystyrene as a benchmark case

Structural properties of polystyrene oligomers in different environments: a molecular dynamics study

Theory and Simulation of Multiphase Polymer Systems

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