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Crystallization of hard spheres revisited. I. Extracting kinetics and free energy landscape from forward flux sampling
- Publication Year :
- 2018
- Publisher :
- arXiv, 2018.
-
Abstract
- We investigate the kinetics and the free energy landscape of the crystallization of hard spheres from a supersaturated metastable liquid though direct simulations and forward flux sampling. In this first paper, we describe and test two different ways to reconstruct the free energy barriers from the sampled steady state probability distribution of cluster sizes without sampling the equilibrium distribution. The first method is based on mean first passage times, and the second method is based on splitting probabilities. We verify both methods for a single particle moving in a double-well potential. For the nucleation of hard spheres, these methods allow us to probe a wide range of supersaturations and to reconstruct the kinetics and the free energy landscape from the same simulation. Results are consistent with the scaling predicted by classical nucleation theory although a quantitative fit requires a rather large effective interfacial tension.
- Subjects :
- Physics
Statistical Mechanics (cond-mat.stat-mech)
Nucleation
General Physics and Astronomy
Energy landscape
Sampling (statistics)
FOS: Physical sciences
Hard spheres
Condensed Matter - Soft Condensed Matter
010402 general chemistry
01 natural sciences
0104 chemical sciences
Surface tension
Metastability
0103 physical sciences
Soft Condensed Matter (cond-mat.soft)
Statistical physics
Classical nucleation theory
Physical and Theoretical Chemistry
010306 general physics
Scaling
Condensed Matter - Statistical Mechanics
Subjects
Details
- Database :
- OpenAIRE
- Accession number :
- edsair.doi.dedup.....f5f240349a057fb81d5e4802d8317214
- Full Text :
- https://doi.org/10.48550/arxiv.1803.05218