Crystal nucleation of hard spheres using molecular dynamics, umbrella sampling, and forward flux sampling: A comparison of simulation techniques

Journal of Chemical Physics

Volumn 133, Issue 24, 2010, Pages

  Filion, L ^a   Hermes, M ^a   Ni, R ^a   Dijkstra, M ^a  

^a UTRECHT UNIVERSITY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTAL NUCLEATION; DIFFUSION COEFFICIENTS; FACE-CENTERED CUBIC; HARD SPHERES; MONODISPERSE; NUCLEATION BARRIER; NUCLEATION RATE; NUMERICAL TECHNIQUES; POLYDISPERSE HARD SPHERES; RARE EVENT; SIMULATION METHODS; SIMULATION TECHNIQUE; TYPE THEORY; UMBRELLA SAMPLING;

NUCLEATION; POLYDISPERSITY; SPHERES;

MOLECULAR DYNAMICS;

EID: 78650865374     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3506838     Document Type: Article

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45. 0 creates the border for state A and state A is expected to be a metastable, equilibrated state. For the purposes of this paper, the difference is insignificant as the average time for a nucleation event is much longer than the relaxation time of the fluid.