Intermolecular Force Field Parameters Optimization for Computer Simulations of CH₄ in ZIF-8

Table 3

The self-diffusion coefficients (10⁻⁹ m²/s) of CH₄-ZIF-8 obtained with AMBER and DE parameters.

Loadings of CH4 per unit cell	Self-diffusion coefficients
	AMBER	DE
1	0.29	3.35
2	0.93	4.12
4	0.61	4.21
6	1.02	6.88
8	1.01	5.41