First-principles study of bond rupture of entangled polymer chains

Article Abstract:

Research concerning the bond properties of polymer chains is presented. The external loading of entangled polymer chains results in rupture and this process is investigated by the use of molecular dynamics calculations.

Polymers, Crystallization, Chemical bonds, Stress fractures

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First-principles molecular dynamics study of the rupture processes of a bulklike polyethylene knot

Article Abstract:

The first-principles molecular dynamics calculations were used to study the rupture properties of a polyethylene knot. The result shows that the nature of the break in real samples containing knots is essentially intramolecular and that the multimolecules model reproduces results very similar to those of both bulk polyethylene and single-chain systems.

Plastics Material and Resin Manufacturing, Plastics materials and resins, Polyethylene, Molecules

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Molecular dynamics investigations of lipid Langmuir monolayers using a coarse-grain model

Article Abstract:

The validity of the model for Langmuir monolayers systems examining pure lipid-air-water systems for two motivated situation is explored. It is suggested that computer simulations of Langmuir monolayers must balance the level of detail describing the hydrogen-bonding and phospholipid headgroup electrostatic network the air/water interface with the desired time and spatial scales.

Lipids, Thin films, Multilayered, Multilayered thin films

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