Computer Simulations of Polymers Close to Solid Interfaces: Some Selected Topics

Baschnagel, J.; Meyer, H.; Varnik, Fathollah; Metzger, S.; Aichele, M.; Mueller, Marcus; Binder, Kurt

doi:10.1002/chin.200406296

Cited by 6 publications

(9 citation statements)

References 1 publication

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“…It means that while aPP-SA is able to yield true twoarm diblock PP-PA copolymers in selected sites of the interface by forming the corresponding imide bridges (Figure 3), those remaining sides propylene grafted SA groups in aPP-SF/SA interfacial modifier give rise to three-arm block copolymers at the interface with the largest interfacial volume requirements ( Figure 3). In agreement with both the simulation results [72] and experimental findings from other authors [73,74], it means an increase in the interfacial ply thickness and in turn the subsequent decrease on the overall available interfacial reaction volume. It implies some kind of saturation in the reaction capabilities of aPP-SF/SA and in consequence its ability to reduce the mean particle size of the heterogeneous blend.…”

Section: Resultssupporting

confidence: 91%

Understanding the Morphological Changes in the Polypropylene/Polyamide 6 Fifty/Fifty Blends by Interfacial Modifiers Based on Grafted Atactic Polypropylenes: Microscopic, Mechanical, and Thermal Characterization

Taranco

Areso

García‐Martínez

2015

Journal of Polymers

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The main aim of the present work is to correlate the morphological changes observed in the modified PP/PA6 fifty/fifty blends molded at confined flow conditions with both their mechanical and thermal properties and the kind and the amount of the interfacial modifiers used. Both transmitted light optical microscopy in the positive phase contrast mode, PC TOM, and field emission scanning electronic microscopy, FE SEM, were the used techniques for, respectively, general morphology overview and fractures surface analysis. The interfacial modifiers, a succinic anhydride, aPP-SA, and a succinyl-fluorescein, aPP-SF/SA, grafted atactic polypropylenes obtained and well characterized in authors’ laboratories came from the chemical modification of an atactic polypropylene industrial by-product. The amounts of any of both the interfacial modifiers came coded by the Box-Wilson experiment design methodology applied to the overall PP/PA6 binary system, watching that the interfacial agent was not a third component on a ternary blend but a true interfacial modifier in a binary one. All the studies were carried out over suitable specimens according to each test procedure with no further material manipulations to preserve at any moment the morphology of the blends as they emerge from the compression molding step at confined flow conditions.

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Section: Resultssupporting

confidence: 91%

Understanding the Morphological Changes in the Polypropylene/Polyamide 6 Fifty/Fifty Blends by Interfacial Modifiers Based on Grafted Atactic Polypropylenes: Microscopic, Mechanical, and Thermal Characterization

Taranco

Areso

García‐Martínez

2015

Journal of Polymers

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“…Therefore, many computer simulations on the polymer/vacuum and the polymer/solid interfaces have been performed over the last thirty years. In the early days, mostly coarse-grained models, such as the simple lattice model [29][30][31], freely-jointed hard sphere model [32][33][34], and Lennard-Jonnes (LJ) bead-spring chain model [35][36][37][38][39], were employed, followed by application of united-atom models [40][41][42][43][44][45][46][47][48]. The earlier studies showed the general features of polymer thin films and interfaces, but they had critical limitations in that they were unable to include accurate information about the detailed chemical structures of various polymers and their interactions at various surfaces.…”

Section: Introductionmentioning

confidence: 99%

Interface characteristics of polystyrene melts in free-standing thin films and on graphite surface from molecular dynamics simulations

Lee

Lyulin

Frank

et al. 2017

Polymer

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Interface characteristics of polystyrene (PS) melts in free-standing thin films and on a graphite surface were investigated by molecular dynamics simulations employing an explicit all-atom force field. The calculated surface tension is in good agreement with experiment, which provides good support for the force field parameters employed. In the polymer/vacuum free-surface region, the density profile exhibits an enrichment of phenyl groups relative to the backbone alkyl groups at the outermost low-density free surface, but this free surface is followed by a layer of relatively depleted phenyls and enriched alkyls of ca. 7 Å thickness. In the free surface, the phenyl-ring normal vectors and backbone chain vectors are both preferentially oriented along the film surface, in agreement with available experiments. At the polymer/graphite interface, the backbone chain vectors are strongly oriented along the graphite surface whereas the orientation distribution of phenyl-ring normal vectors exhibits two maxima along the nearly parallel (20 o) and the perpendicular direction to the graphite-surface normal. A densely packed structure is formed at the PS-graphite interface, which strongly decreases the segmental chain mobility, in contrast to the enhanced segmental mobility in the free-surface region.

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“…In the molecular dynamics of polymers, each monomer unit is modelled as a lumped mass, like a bead, and their interaction is described by a potential function. The Lennard-Jones type of potential has been frequently used for polymers 1,5,6,8 . The Lennard-Jones potential features a short-range repulsive potential, together with a long-range attractive potential.…”

Section: Polymersmentioning

confidence: 99%

“…Therefore, mechanical properties of polymers have been studied intensively. Recently, molecular dynamics has been applied to characterize the behaviour of polymers or their composites [1][2][3][4][5][6][7][8][9][10][11] . While ab initio molecular dynamics is more accurate, it is limited to a very small number of atoms.…”

Section: Introductionmentioning

confidence: 99%

“…Therefore, classical molecular dynamics was utilized for those studies. Some of the studies in references [1][2][3] examined elastic properties of polymers and nanocomposites, and some others 4,5 have described investigations into the interface problems using molecular dynamics. Molecular dynamics study is useful to predict material properties when a sample is too small to measure those properties, as in nanotechnology, or when a material is in the development stage.…”

Section: Introductionmentioning

confidence: 99%

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How Many Monomer Repeat Units are Necessary for Reliable Molecular Dynamics Simulation?

Kwon

Harrell

2004

Polymers and Polymer Composites

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This study was an attempt to answer the question, “How many monomer repeat units are necessary in molecular dynamics simulation in order to obtain reliable (i.e. repeatable) solutions?” A series of numerical tests was conducted to provide an answer. Based on the numerical results, reliable solutions required approximately ten thousand monomer repeat units at minimum, which was the sum of the monomer units in every polymer chain molecule. It did not matter much whether there were longer chain polymer molecules in a small quantity or shorter chain polymer molecules in a large quantity. What was critical was the total number of monomer repeat units. For a particle reinforced composite that consists of metallic atoms embedded in a polymer matrix, the minimum number of total monomer repeat units in the polymer matrix was approximately five thousand for reliable solutions.

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Computer Simulations of Polymers Close to Solid Interfaces: Some Selected Topics

Cited by 6 publications

References 1 publication

Understanding the Morphological Changes in the Polypropylene/Polyamide 6 Fifty/Fifty Blends by Interfacial Modifiers Based on Grafted Atactic Polypropylenes: Microscopic, Mechanical, and Thermal Characterization

Understanding the Morphological Changes in the Polypropylene/Polyamide 6 Fifty/Fifty Blends by Interfacial Modifiers Based on Grafted Atactic Polypropylenes: Microscopic, Mechanical, and Thermal Characterization

Interface characteristics of polystyrene melts in free-standing thin films and on graphite surface from molecular dynamics simulations

How Many Monomer Repeat Units are Necessary for Reliable Molecular Dynamics Simulation?

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