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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. Expand
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. Expand
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 theExpand
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. Expand
Configurational bias Monte Carlo: a new sampling scheme for flexible chains
We propose a novel approach that allows efficient numerical simulation of systems consisting of flexible chain molecules. The method is especially suitable for the numerical simulation of dense chainExpand
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 theExpand
Modeling the phase diagram of carbon.
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. Expand