Simulation Study of the Air Separation Performance of Cr-MIL-101 in High-Altitude Environments

Table 1

Parameter settings of the Lennard‒Jones potential function and atomic charges.

Molecule	Site	ε (kcal/mol)	σ (Å)	Charge
N2	N	0.072	3.724	−0.509
O2	O	0.068	3.624	−0.112
MOF	C_2	0.0951	3.898	−0.0481
	C_21	0.1467	3.983	−0.0481
	H	0.044	2.886	+0.37383
	O	0.0957	3.4046	−0.705
MOF cations	Cr	0.015	3.023	+3.000