Systematically extending classical nucleation theory
نویسندگان
چکیده
منابع مشابه
Systematic improvement of classical nucleation theory.
We reconsider the applicability of classical nucleation theory (CNT) to the calculation of the free energy of solid cluster formation in a liquid and its use to the evaluation of interface free energies from nucleation barriers. Using two different freezing transitions (hard spheres and NaCl) as test cases, we first observe that the interface-free-energy estimates based on CNT are generally in ...
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While the classical nucleation theory (CNT) is widely used to predict the rate of first-order phase transitions, its validity has been questioned due to discrepancies with experiments. We systematically test the individual components of CNT by computer simulations of the Ising models and confirm its fundamental assumptions under a wide range of conditions (h = 0.01-0.13 J, T = 0.44-0.84 Tc in 2...
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The dynamics of nucleation barrier crossing is examined using Becker-Doring kinetics, matrix methods, and stochastic model simulation. Fundamental connections between resistance to crossing and fluctuations in cluster size are derived using the Kubo-Nyquist relations. For analysis of nucleation kinetics, the matrix approach of Shugard and Reiss is supplemented with a novel extension based on re...
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In this paper we introduce a new method to design interparticle interactions to target arbitrary crystal structures via the process of self-assembly. We show that it is possible to exploit the slope of the crystal nucleation free-energy barrier to sample and select optimal interparticle interactions for self-assembly into a desired structure. We apply this method to find interactions to target ...
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Nucleation is an out-of-equilibrium process that can be strongly affected by the presence of external fields. In this paper, we report a simple extension of classical nucleation theory to systems submitted to an homogeneous shear flow. The theory involves accounting for the anisotropy of the critical nucleus formation and introduces a shear-rate-dependent effective temperature. This extended th...
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ژورنال
عنوان ژورنال: New Journal of Physics
سال: 2018
ISSN: 1367-2630
DOI: 10.1088/1367-2630/aae174