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J Chem Phys ; 141(6): 064309, 2014 Aug 14.
Artigo em Inglês | MEDLINE | ID: mdl-25134573

RESUMO

We theoretically analyze the aggregation kinetics of colloid particles with several active sites. Such particles (so-called "patchy particles") are well known as chemically anisotropic reactants, but the corresponding rate constant of their aggregation has not yet been established in a convenient analytical form. Using kinematic approximation for the diffusion problem, we derived an analytical formula for the diffusion-controlled reaction rate constant between two colloid particles (or clusters) with several small active sites under the following assumptions: the relative translational motion is Brownian diffusion, and the isotropic stochastic reorientation of each particle is Markovian and arbitrarily correlated. This formula was shown to produce accurate results in comparison with more sophisticated approaches. Also, to account for the case of a low number of active sites per particle we used Monte Carlo stochastic algorithm based on Gillespie method. Simulations showed that such discrete model is required when this number is less than 10. Finally, we applied the developed approach to the simulation of immunoagglutination, assuming that the formed clusters have fractal structure.


Assuntos
Coloides/química , Algoritmos , Anisotropia , Domínio Catalítico , Simulação de Dinâmica Molecular , Método de Monte Carlo , Tamanho da Partícula , Propriedades de Superfície
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