Molecular Dynamics Simulations of CO₂ Molecules in ZIF-11 Using Refined AMBER Force Field

Table 2

The AMBER force field parameters for ZIF-11 flexible framework.

Bond potential: 𝑈bond = 𝐾𝑟𝑟−𝑟eq^2
Bond type	𝐾𝑟 (kcal⋅mol⋅Å^−2)		𝑟eq (Å)
Zn–N	157.0		2.011
C1–H1	734.0		1.080
C1–N	954.0		1.343
C2–C2	1,024.0		1.375
C2–N	844.0		1.385
C2–C3	1,036.0		1.371
C3–C4	938.0		1.400
C3–H3	734.0		1.080
C4–H4	734.0		1.080
C4–C4	938.0		1.400
Bending potential: 𝑈bend=𝐾𝜃𝜃−𝜃0^2
Angle type	𝐾𝜃 (kcal⋅mol^−1·rad^−2)		𝜃0 (degree)
C2–C3–C4	126.00		120.00
C3–C4–C4	126.00		120.00
N–C1–N	140.00		120.00
N–C1–H	70.00		120.00
C1–N–C2	140.00		120.00
N–C2–C3	140.00		132.80
C2–C3–H3	70.00		120.00
H3–C3–C4	70.00		120.00
C3–C4–H4	70.00		120.00
H4–C4–C4	70.00		120.00
N–C2–C2	140.00		120.00
N–Zn–N	70.48		109.48
Zn–N–C1	97.36		128.33
Zn–N–C2	64.95		126.40
C2–C3–C4	126.00		120.00
C3–C4–C4	126.00		120.00
Dihedral: 𝑈proper=𝐴1+cos𝑛𝜑−𝜑0
Dihedral type	𝐴 (kcal·mol^−1)	𝑛	𝜑0 (degree)
C1–N–C2–C2	5.40	2.0	180.0
C3–C2–C2–C3	0.00	2.0	0.0
N–C2–C2–C3	21.50	2.0	180.0
Zn–N–C1–H1	9.30	2.0	180.0
C2–N–C1–H1	9.30	2.0	180.0
Zn–N–C2–C2	5.60	2.0	180.0
N–C2–C2–N	21.50	2.0	180.0
N–C2–C3–H3	21.50	2.0	180.0
N–C2–C3–C4	21.50	2.0	180.0
C2–C2–C3–C4	0.00	2.0	180.0
C2–C2–C3–H3	21.50	2.0	180.0
C2–C3–C4–H4	14.50	2.0	180.0
C2–C3–C4–C4	14.50	2.0	0.0
H3–C3–C4–H4	14.50	2.0	180.0
H3–C3–C4–C4	14.50	2.0	180.0
C3–C4–C4–H4	14.50	2.0	180.0
H4–C4–C4–H4	14.50	2.0	180.0
Improper: 𝑈improper=𝐴1−cos𝜙
Improper type	𝐴(kcal·mol^−1·rad^−2)		𝜃0 (degree)
C4–C4–C3–H4	2.2		180
C3–C4–C2–H3	2.2		180
C2–C2–C3–N	2.2		180
C1–N–N–H1	2.2		180
N–Zn–C1–C2	2.2		180