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PubMed2001

Surface-tethered chains entangled in a polymer melt: effects on adhesion dynamics.

The adhesion between a polymer melt and substrate is studied in the presence of chemically attached chains on the substrate surface. Extensive molecular dynamics simulations have been carried out to study the effect of temperature, tethered chain density (Sigma), tethered chain length (N(t)), and tensile pull velocity (v) on the adhesive failure mechanisms of pullout and/or scission of the tethered chains. We observe a crossover from pure chain pullout to chain scission as N(t) is increased. The value of N(t) for which this crossover begins approaches the bulk entanglement length N(e) as the temperature is lowered.

Journal Article↗

PubMed1999

Capillary waves at liquid-vapor interfaces: a molecular dynamics simulation.

Evidence for capillary waves at a liquid-vapor interface are presented from extensive molecular dynamics simulations of a system containing up to 1.24 million Lennard-Jones particles. Careful measurements show that the total interfacial width depends logarithmically on L(axially), the length of the simulation cell parallel to the interface, as predicted theoretically. The strength of the divergence of the interfacial width on L(axially) depends inversely on the surface tension gamma. This allows us to measure gamma two ways since gamma can also be obtained from the difference in the pressure parallel and perpendicular to the interface. These two independent measures of gamma agree provided that the interfacial order parameter profile is fit to an error function and not a hyperbolic tangent, as often assumed. We explore why these two common fitting functions give different results for gamma.

Journal Article↗