A new approach for simulating inhomogeneous chemical kinetics

Area of Science:

• Chemical Kinetics
• Computational Chemistry
• Radiation Chemistry

Background:

• Simulating complex chemical kinetics, especially reaction-diffusion processes, is computationally intensive.
• Understanding radiolysis in water and at interfaces is crucial for various scientific fields.
• Existing computational methods may lack efficiency for exploring parameter spaces.

Purpose of the Study:

• To develop and demonstrate an efficient numerical method for simulating inhomogeneous chemical kinetics.
• To model radiolysis in thin water layers and at solid-fluid interfaces.
• To enable rapid investigation of parameter space effects in reaction-diffusion systems.

Main Methods:

• Utilizing a linear expansion of basis functions to describe interacting chemical species concentrations.
• Employing tailor-made numerical methods for efficient propagation of coupled reaction and diffusion processes.
• Applying the method to model alpha- and beta-radiolysis in water layers and interfaces.

Main Results:

• Demonstrated efficient modeling of radiolysis in water and at solid-fluid interfaces.
• Showcased the ability to simulate hundreds of systems on a laptop within hours.
• Presented simulations of spherical symmetry problems, observing Gaussian distribution hollowing.
• Illustrated suitability for solid-fluid interface simulations, addressing a gap in computational studies.

Conclusions:

• The developed method offers significant computational efficiency for reaction-diffusion problems.
• The approach is versatile, applicable to various geometries including spherical symmetry and interfaces.
• This work facilitates broader investigation of parameter effects and aids in simulating experimentally relevant solid-fluid interfaces.