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The mechanism of thickness selection in the Sadler-Gilmer model of polymer crystallization
Jonathan Doye, Daan Frenkel
Recent work on the mechanism of polymer crystallization has led to a proposal for the mechanism of thickness selection which differs from those proposed by the surface nucleation t…
The double-funnel energy landscape of the 38-atom Lennard-Jones cluster
Jonathan Doye, Mark Miller, David Wales
The 38-atom Lennard-Jones cluster has a paradigmatic double-funnel energy landscape. One funnel ends in the global minimum, a face-centred-cubic (fcc) truncated octahedron. At the…
Structural relaxation in Morse clusters: Energy landscapes
Mark A. Miller, Jonathan P. K. Doye, David J. Wales
We perform a comprehensive survey of the potential energy landscapes of 13-atom Morse clusters, and describe how they can be characterized and visualized. Our aim is to detail how…
Kinetic Monte Carlo simulations of the growth of polymer crystals
Jonathan Doye, Daan Frenkel
Based upon kinetic Monte Carlo simulations of crystallization in a simple polymer model we present a new picture of the mechanism by which the thickness of lamellar polymer crystal…
Thermodynamics and the Global Optimization of Lennard-Jones clusters
Jonathan Doye, David Wales, Mark Miller
Theoretical design of global optimization algorithms can profitably utilize recent statistical mechanical treatments of potential energy surfaces (PES's). Here we analyze the basin…
Crystallization of a polymer on a surface
Jonathan Doye, Daan Frenkel
We have studied the structure and free energy landscape of a semi-flexible lattice-polymer in the presence of a surface. At low temperatures coexistence of two-dimensional integer-…