Effects of excluded volume interaction and dimensionality on diffusion-mediated reactions

Area of Science:

• Physical Chemistry
• Chemical Kinetics
• Computational Physics

Background:

• The target problem describes diffusion-mediated reactions with immobile minority and mobile majority reactants.
• Standard theories often neglect excluded volume interactions between mobile reactants.
• A recent analytical theory incorporating excluded volume effects requires experimental verification.

Purpose of the Study:

• To assess the accuracy of a new analytical theory for the target problem.
• To investigate the influence of excluded volume interactions on reaction kinetics.
• To generalize the theory and simulations to various lattice dimensions.

Main Methods:

• Monte Carlo simulations were performed on lattice models.
• The simulations were used to validate approximate analytical results.
• Calculations were conducted for one- and two-dimensional lattice systems.

Main Results:

• Analytical theory results closely matched simulation findings across dimensions.
• A discrepancy was noted in the dilute limit for one-dimensional systems.
• Excluded volume interactions were found to accelerate the decay of target survival probability.

Conclusions:

• The analytical theory provides a good approximation for the target problem, especially in higher dimensions.
• Excluded volume interactions play a significant role in accelerating reaction kinetics.
• The findings are applicable to diffusion-mediated reactions in various dimensional systems.