Understanding molecular simulation: from algorithms to applications
The physics behind the "recipes" of molecular simulation for materials science is explained and the implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text.
Understanding Molecular Simulation
Understanding molecular simulation : from algorithms to applications. 2nd ed.
Prediction of absolute crystal-nucleation rate in hard-sphere colloids
This work simulates the nucleation process in a suspension of hard colloidal spheres, to obtain quantitative numerical predictions of the crystal nucleation rate, and finds large discrepancies between the computed nucleation rates and those deduced from experiments.
Enhancement of protein crystal nucleation by critical density fluctuations.
Because the location of the metastable critical point can be controlled by changing the composition of the solvent, the present work suggests a systematic approach to promote protein crystallization.
Tracing the phase boundaries of hard spherocylinders
We have mapped out the complete phase diagram of hard spherocylinders as a function of the shape anisotropy L/D. Special computational techniques were required to locate phase transitions in the…
Configurational bias Monte Carlo: a new sampling scheme for flexible chains
A new type of Monte Carlo move is introduced that makes it possible to carry out large scale conformational changes of the chain molecule in a single trial move in a novel approach that allows efficient numerical simulation of systems consisting of flexible chain molecules.
Numerical calculation of the rate of crystal nucleation in a Lennard‐Jones system at moderate undercooling
We report a computer‐simulation study of the rate of homogeneous crystal nucleation and the structure of crystal nuclei in a Lennard‐Jones system at moderate undercooling. The height of the…
Speed-up of Monte Carlo simulations by sampling of rejected states.
- D. Frenkel
- PhysicsProceedings of the National Academy of Sciences…
- 21 December 2004
It is argued that the efficiency of Monte Carlo simulations can be enhanced, sometimes dramatically, by properly sampling configurations that are normally rejected, and this method greatly improves the calculation of the order-parameter distribution of a two-dimensional Ising model.
Modeling the phase diagram of carbon.
- L. Ghiringhelli, J. Los, E. Meijer, A. Fasolino, D. Frenkel
- Materials Science, GeologyPhysical Review Letters
- 15 April 2005
The phase diagram involving diamond, graphite, and liquid carbon is determined using a recently developed semiempirical potential and the computed slope of the graphite melting line rule out the hotly debated liquid-liquid phase transition of carbon.