Jul 15, 1992
V. Privman, M. D. Grynberg
The k-body decay reactions, labeled as kA→inert, have not been given as much attention, particularly in actual chemical applications where two-body reactions tend to be the only relevant processes. Nonetheless, recent studies have demonstrated that the kinetics of k-body reactions may be asymptotic to the dynamics of empty sites in certain deposition processes involving diffusional relaxations. This has prompted a reexamination of the validity of the simplest rate equations corresponding to these reactions.
The research undertaken here focuses on one-dimensional (1d) reactions. The reasons for selecting 1d reactions are threefold. Firstly, fluctuation effects are most pronounced in 1d. Secondly, high-quality numerical simulations are feasible in this dimension, complemented by the availability of advanced computer facilities. Lastly, the rate equation discussed previously would only apply accurately for times that increase with k as t≫Oˆ-ek/kˆ2
For the purpose of this study, some dynamical rules concerning the particles on the lattice have been defined. Hard-core particles on the lattice were assumed to hop and annihilate with a specified probability q in a group of k neighbors. Each particle was observed to make attempts to hop at a certain rate H per unit time. The hopping direction was randomized to either left or right with equal probability. However, these dynamical rules also introduced correlations between hopping or diffusion and the reaction, making mean-field theories less adequate for their description. But they proved more apt in simulating actual chemical systems in higher dimensions.
The mean-field approximation adapted in this research suggests that the effect of diffusion is to eliminate all correlations in particle positions. This decorrelation due to diffusion is perfectly achieved in the case of infinite times for hard-core particles not involved in any reactions. Therefore, for reacting particles, the approximation is exact for infinite rate of diffusion compared to reaction. Particularly for 1d, the fast-diffusion approximation takes a simple form.
The mean-field approximate equation appropriate for a finite system of N lattice sites has not been explored in this study. Limited to infinite systems, the mean-field approximation's validity was found to have some limits. It was also noted that the specific form of the mean-field approximation widely depends on the microscopic dynamical rules being followed. Any alteration in these rules can potentially modify the form of the approximation.
With all the findings of the study, it is now possible to further extend their applications in data fitting, and to apply robust numerical tests for k values of 3, 4, 5, and 6. The varying aspects of the mean-field approximation are ready to be tested and applied to a broader set of scenarios.
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