468 citations · 8.1k across the 126 of their papers we have counts for
6 papers · 1 filter
Quasi-binary amorphous phase in a 3D system of particles with repulsive-shoulder interactions
Yu. D. Fomin, Daan Frenkel, N. V. Gribova +2
We report a computer-simulation study of the equilibrium phase diagram of a three-dimensional system of particles with a repulsive step potential. Using free-energy calculations, w…
Harvesting graphics power for MD simulations
J. A. van Meel, A. Arnold, D. Frenkel +2
We discuss an implementation of molecular dynamics (MD) simulations on a graphic processing unit (GPU) in the NVIDIA CUDA language. We tested our code on a modern GPU, the NVIDIA G…
Phase coexistence of cluster crystals: beyond the Gibbs phase rule
Bianca M. Mladek, Patrick Charbonneau, Daan Frenkel
We report a study of the phase behavior of multiple-occupancy crystals through simulation. We argue that in order to reproduce the equilibrium behavior of such crystals it is essen…
Unexpected relaxation dynamics of a self-avoiding polymer in cylindrical confinement
A. Arnold, B. Bozorgui, D. Frenkel +2
We report extensive simulations of the relaxation dynamics of a self-avoiding polymer confined inside a cylindrical pore. In particular, we concentrate on examining how confinement…
Evidence for out-of-equilibrium crystal nucleation in suspensions of oppositely charged colloids
Eduardo Sanz, Chantal Valeriani, Daan Frenkel +1
We report a numerical study of the rate of crystal nucleation in a binary suspension of oppositely charged colloids. Two different crystal structures compete in the thermodynamic c…
Gas-solid coexistence of adhesive spheres
P. Charbonneau, D. Frenkel
In this note we investigate using basic free energy considerations the location of the gas-liquid critical point with respect to solidification for narrow attractive interactions d…