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Title: Effective binary theory of multi-component nucleation

Classical theory of multi-component nucleation [O. Hirschfelder, J. Chem. Phys. 61, 2690 (1974)] belongs to the class of the so-called intractable problems: it requires computational time which is an exponential function of the number of components N. For a number of systems of practical interest with N > 10, the brute-force use of the classical theory becomes virtually impossible and one has to resort to an effective medium approach. We present an effective binary model which captures important physics of multi-component nucleation. The distinction between two effective species is based on the observation that while all N components contribute to the cluster thermodynamic properties, there is only a part of them which trigger the nucleation process. The proposed 2D-theory takes into account adsorption by means of the Gibbs dividing surface formalism and uses statistical mechanical considerations for the treatment of small clusters. Theoretical predictions for binary-, ternary-, and 14-component mixtures are compared with available experimental data and other models.
Authors:
 [1]
  1. Twister Supersonic Gas Solutions, Einsteinlaan 20, 2289 CC Rijswijk, Netherlands and Department of Geoscience and Engineering, Delft University of Technology, Stevinweg 1, 2628 CN Delft (Netherlands)
Publication Date:
OSTI Identifier:
22415555
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 12; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ADSORPTION; BINARY MIXTURES; CAPTURE; COMPARATIVE EVALUATIONS; MATHEMATICAL MODELS; MIXTURES; NUCLEATION; SURFACES; THERMODYNAMIC PROPERTIES