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Computer simulations of the mechanism of thickness selection in polymer crystals
Jonathan Doye
In this paper I describe the computer simulations that I have performed to critically examine the Lauritzen-Hoffman and the Sadler-Gilmer theories of polymer crystallization. In pa…
New Tetrahedral Global Minimum for the 98-atom Lennard-Jones Cluster
Robert Leary, Jonathan Doye
A new atomic cluster structure corresponding to the global minimum of the 98-atom Lennard-Jones cluster has been found using a variant of the basin-hopping global optimization algo…
The Dynamics of Structural Transitions in Sodium Chloride Clusters
Jonathan Doye, David Wales
In recent experiments on sodium chloride clusters structural transitions between nanocrystals with different cuboidal shapes were detected. Here we presents results for the thermod…
Structural relaxation in atomic clusters: Master equation dynamics
Mark A. Miller, Jonathan P. K. Doye, David J. Wales
The role of the potential energy landscape in determining the relaxation dynamics of model clusters is studied using a master equation. Two types of energy landscape are examined:…
Evolution of the Potential Energy Surface with Size for Lennard-Jones Clusters
Jonathan Doye, Mark Miller, David Wales
Disconnectivity graphs are used to characterize the potential energy surfaces of Lennard-Jones clusters containing 13, 19, 31, 38, 55 and 75 atoms. This set includes members which…
The effect of temperature jumps during polymer crystallization
Jonathan Doye, Daan Frenkel
Temperature changes during the growth of lamellar polymer crystals give rise to steps on the surface of the crystals. It has recently been suggested that these steps could provide…