KoBra

KoBra calculates the diffusion tensor for sorbates in nanoporous materials at varying loadings using transition rate constants.

Key Features:

• Diffusion tensor calculation: Calculates the diffusion tensor for systems of sorbates in nanoporous materials at varying loadings using transition rate constants.
• Transition rate constant utilization: Uses transition rate constants as the primary input to derive diffusion properties.
• Input parameters: Requires unit cell lengths and angles, transition rate constants for each sorbate, and spatial constraints among sorbates as inputs.
• Computational efficiency: Provides approximately a 30-fold reduction in computational time relative to kinetic Monte Carlo simulations.

Scientific Applications:

• Diffusion studies in nanoporous materials: Enables quantitative investigation of diffusion processes within nanoporous materials across different loadings.
• Aromatic compound diffusion in silicalite-1: Has been applied to investigate the diffusion behavior of aromatic compounds in silicalite-1 under varying loading conditions.
• Material science and catalysis: Supports studies in material science and catalysis where sorbate diffusion affects performance and function.

Methodology:

Computes the diffusion tensor from transition rate constants using unit cell lengths and angles and specified spatial constraints as an alternative to kinetic Monte Carlo.