8 papers
Virtual-move Parallel Tempering
Ivan Coluzza Daan Frenkel
We report a novel Monte Carlo scheme that greatly enhances the power of parallel-tempering simulations. In this method, we boost the accumulation of statistical averages by includi…
Free energy barrier for single-chain melting and crystallization
Wenbing Hu, Daan Frenkel, Vincent B. F. Mathot
In this paper, we report dynamic Monte Carlo simulations of melting and crystallization in a single-chain system. Their free energy barriers are calculated by the umbrella sampling…
Point Defects in Hard Sphere Crystals
Sander Pronk, Daan Frenkel
We report numerical calculations of the concentration of interstitials in hard-sphere crystals. We find that, in a three-dimensional fcc hard-sphere crystal at the melting point, t…
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…
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…
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…