Nanoscale Simulations of Wear and Viscoelasticity of a Semi-Crystalline Polymer

Vacher, Robin; Wijn, Astrid S. de

doi:10.1007/s11249-020-01369-8

Cited by 9 publications

(13 citation statements)

References 17 publications

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“…A solid polymer sample was created by quenching a polymer melt. The melt was set up using the same approach as described in [ 16 ]. We simulated 10 million particles in chains of 50.…”

Section: Methodsmentioning

confidence: 99%

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Molecular-Dynamics Simulations of the Emergence of Surface Roughness in a Polymer under Compression

Vacher

Wijn

2021

Materials

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Roughness of surfaces is both surprisingly ubiquitous on all length scales and extremely relevant practically. The appearance of multi-scale roughness has been linked to avalanches and plastic deformation in metals. However, other, more-complex materials have mechanisms of plasticity that are significantly different from those of metals. We investigated the emergence of roughness in a polymer under compression. We performed molecular-dynamics simulations of a slab of solid polyvinyl alcohol that was compressed bi-axially, and we characterised the evolution of the surface roughness. We found significantly different behaviour than what was previously observed in similar simulations of metals. We investigated the differences and argue that the visco-elasticity of the material plays a crucial role.

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“…A solid polymer sample was created by quenching a polymer melt. The melt was set up using the same approach as described in [ 16 ]. We simulated 10 million particles in chains of 50.…”

Section: Methodsmentioning

confidence: 99%

“…We used a non-crosslinked polymer, polyvinyl alcohol (PVA), to create a solid polymer substrate. The approach is similar to that in our previous work [16]. The PVA was described using a coarse-grained force field developed by Müller-Plathe et al [17].…”

Section: Simulation Setupmentioning

confidence: 99%

Molecular-Dynamics Simulations of the Emergence of Surface Roughness in a Polymer under Compression

Vacher

Wijn

2021

Materials

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“…The simulations were peformed using LAMMPS [31]. We use the same setup for the polymer as our previous work [25], which we summarise below. The PVA is described using a united-atom force field developed by Müller-Plathe et al [32].…”

Section: Simulation Setupmentioning

confidence: 99%

“…Nevertheless, so far, they have been studied almost exclusively on metals [22,23]. Polymers coated with graphene have barely been studied on the nanoscale, due to the added complexity of the polymer, the tribology of which even without any coatings is still not well-understood [24,25]. In experiments, the tribology of polymer composite materials containing graphene has been studied with the goal of constructing a self-lubricating material [26].…”

Section: Introductionmentioning

confidence: 99%

Nano-scale friction and wear of polymer coated with graphene

Vacher¹,

Wijn²

2021

Preprint

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Background: Friction and wear of polymers at the nano scale is a challenging problem due to the complex viscoelastic properties and structure. Using molecular-dynamics simulations, we investigate how a graphene sheet on top of a semicrystalline polymer (PVA) affects the friction and wear.Results: Our setup is meant to resemble an AFM experiment with a silicon tip. We have used two different graphene sheets: an unstrained, flat sheet, and one that has been crumpled before being deposited on the polymer.Conclusion: The graphene protects the top layer of the polymer from wear and reduces the friction. The unstrained flat graphene is stiffer, and we find that it constrains the polymer chains and reduces the indentation depth.

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“…The tribological properties of polymers coated with graphene have barely been studied on the nanoscale due to the added complexity of the polymer, the tribology of which, even without any coatings, is still not well understood [ 22 – 23 ]. In experiments, the tribology of polymer composite materials containing graphene has been studied with the goal of constructing a self-lubricating material [ 24 ].…”

Section: Introductionmentioning

confidence: 99%

Nanoscale friction and wear of a polymer coated with graphene

Vacher¹,

Wijn²

2022

Beilstein J. Nanotechnol.

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Friction and wear of polymers at the nanoscale is a challenging problem due to the complex viscoelastic properties and structure. Using molecular dynamics simulations, we investigate how a graphene sheet on top of the semicrystalline polymer polyvinyl alcohol affects the friction and wear. Our setup is meant to resemble an AFM experiment with a silicon tip. We have used two different graphene sheets, namely an unstrained, flat sheet, and one that has been crumpled before being deposited on the polymer. The graphene protects the top layer of the polymer from wear and reduces the friction. The unstrained flat graphene is stiffer, and we find that it constrains the polymer chains and reduces the indentation depth.

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Nanoscale Simulations of Wear and Viscoelasticity of a Semi-Crystalline Polymer

Cited by 9 publications

References 17 publications

Molecular-Dynamics Simulations of the Emergence of Surface Roughness in a Polymer under Compression

Molecular-Dynamics Simulations of the Emergence of Surface Roughness in a Polymer under Compression

Nano-scale friction and wear of polymer coated with graphene

Nanoscale friction and wear of a polymer coated with graphene

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