Supporting Information
From Molecules to Processes: Molecular Simulations Applied to
the Design of Simulated Moving Bed for Ethane/Ethylene
Separation
Miguel Angelo Granato*, Vanessa Duarte Martins, João Carlos Santos, Miguel Jorge and Alírio
E. Rodrigues
LSRE - Laboratory of Separation and Reaction Engineering – Associate Laboratory
LSRE/LCM
Faculdade de Engenharia, Universidade do Porto, Rua Dr. Roberto Frias, 4200-465 Porto,
Portugal
Table S1 - Intermolecular Force Field Parameters for Na+ FAU a
Lennard-Jones
OAl
OSi
Na
CH3
CH2-sp3
CH2-sp2
CH3
ε/kB [K]
σ [Å]
93.00
3.48
93.00
3.48
443.73
2.65
108.00
3.76
77.70
3.86
95.81
3.72
CH2-sp3
ε/kB [K]
σ [Å]
60.50
3.58
60.50
3.58
310.00
2.95
77.70
3.86
56.00
3.96
68.99
3.82
ε/kB [K]
77.30
77.30
398.40
95.81
68.99
85.00
σ [Å]
3.50
3.50
3.14
3.72
3.82
3.68
ε/kB [K]
σ [Å]
23.00
3.40
23.00
3.40
124.40
2.16
443.73
2.65
310.00
2.95
398.40
3.14
CH2-sp2
Na
Point Charges
q [e]
a
OAl
-1.20
OSi
-1.025
Na
+1.00
Si
+2.05
The partial charges q [e] of the framework and the sodium cations are given at the bottom of the
table. Parameters were taken from our previous work (Granato et al., 2007, 2008). OAl are oxygens
bridging one silicon and one aluminium atom, and OSi are oxygens bridging two silicon atoms.
Table S2 – Intramolecular Parameters for the United Atom (UA) Force Field
k1 kB = 96500 K/Å2
bond energy constant
CHiCHj
r0 = 1.54 Å
CHiCHj
r0 = 1.33 Å
Alkane
k2 kB = 62500 K/rad2
Alkene
k2 kB = 70400 K/rad2
Alkane
θ0 = 114o
reference bond length
bend energy constant
reference bend angle
5
U torsion  n cos n  ,  n k B in K
Torsion
n 0
0
1
2
3
4
5
1204.654
1947.740
-357.854
-1944.666
715.690
-1565.572
Figure S1 – Isotherms of propane and n-butane. Taken from Granato et al. (2007, 2010).
References
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