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Numerical prediction of absolute crystallization rates in hard-sphere colloids
Open accessAbstract
Special computational techniques are required to compute absolute crystal nucleation rates of colloidal suspensions. Using crystal nucleation of hard-sphere colloids as an example, we describe in some detail the novel computational tools that are needed to perform such calculations. In particular, we focus on the definition of appropriate order parameters that distinguish liquid from crystal, and on techniques to compute the kinetic prefactor that enters in the expression for the nucleation rate. In addition, we discuss the relation between simulation results and theoretical predictions based on classical nucleation theory.
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T RANSITION P ATH S AMPLING : Throwing Ropes Over Rough Mountain Passes, in the Dark
Bolhuis, P. G., Chandler, D., Dellago, C., & Geissler, P. L. (2002) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.53.082301.113146 · Cited by 1,972
Cited by
Observing crystal nucleation in four dimensions using atomic electron tomography
Zhou, J., Yang, Y., Yang, Y., Kim, D. S., Yuan, A., Tian, X., Ophus, C., Sun, F., Schmid, A. K., Nathanson, M., et al. (2019) · Nature · doi:10.1038/s41586-019-1317-x · Cited by 336
Homogeneous Ice Nucleation at Moderate Supercooling from Molecular Simulation
Sanz, E., Vega, C., Espinosa, J. R., Caballero-Bernal, R., Abascal, J. L. F., & Valeriani, C. (2013) · Journal of the American Chemical Society · doi:10.1021/ja4028814 · Cited by 334
Metadata
- Authors
- Auer, S., & Frenkel, D.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2004-02-08
- Volume
- 120
- Issue
- 6
- Pages
- 3015-3029
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2107622759
- Cited by
- 372
- References
- 1
- FWCI
- 7.71
- Type
- journal article
- Language
- en
- Open access
- bronze
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- Auer, S., & Frenkel, D. (2004). Numerical prediction of absolute crystallization rates in hard-sphere colloids. The Journal of Chemical Physics. https://doi.org/10.1063/1.1638740
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