Detailed Atomistic Simulation of a Polymer Melt/Solid Interface: Structure, Density, and Conformation of a Thin Film of Polyethylene Melt Adsorbed on Graphite

By K. Daoulas, V. Harmandaris, V. Mavrantzas. 2005

174 citations recorded by the source corpus.

An atomistic modeling approach is presented for simulating the interface between a polymer melt and a crystalline solid substrate. As a test case, a thin film of polyethylene (PE) melt confined between a semiinfinite graphite phase on the one side and vacuum on the other is considered. The simulation is carried out in the NPT statistical ensemble with an efficient Monte Carlo (MC) algorithm based on state-of-the-art variable connectivity moves. The atomistic simulations are conducted by describing the PE chains with a united atom model, which considers each methylene (CH2) and methyl (CH3) group along the chain backbone as single interaction sites. To calculate the potential energy of interaction between polymer atoms and the semiinfinite graphite substrate, the method designed by Steele was implemented, capable of incorporating the exact crystallographic structure of graphite. The new approach has allowed us to analyze structural and conformational properties on the length scale of just a few angstroms f...

Subfields: Biomedical Engineering, Materials Chemistry, Polymers and Plastics

View Paper: https://www.semanticscholar.org/paper/a7e4f6cf063ddf5887f3e850b3fd88edc2ee1043

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In Biomedical Engineering

In Materials Chemistry

In Polymers and Plastics

Citations in the corpus

Modeling of graphene–polymer interfacial mechanical behavior using molecular dynamics (2008, background): “…for the graphite–polymer system have shown that atomisitic simulations can provide information about structural (Mansfield and Theodorou 1991, Daoulas et al 2005), conformational (Guo et al 2000) and mobility (Harmandaris et al 2005, Yang et al 2006) characteristics of the polymer…”
Enhanced interfacial thermal transport across graphene–polymer interfaces by grafting polymer chains (2015, background): “Since the PE distribution in the vicinity of the interface was almost independent with the chain length (ranging from 40 to 250 monomers) [21], only 40 PE monomers were chosen.”