Online Supporting Information for:
Solvation of the Ca2UO2(CO3)3 Complex in Seawater from Classical
Molecular Dynamics
Weihong Wu,†,‡ Chad Priest†, Jingwei Zhou,†, § Changjun Peng,‡ Honglai Liu,‡ and De-en Jiang*,†
†
Department of Chemistry, University of California, Riverside, CA 92521, USA
‡
Key Laboratory for Advanced Materials and Department of Chemistry,
East China University of Science and Technology, Shanghai 200237, China
§
School of Pharmaceutical Sciences, Sun Yat-sen University, Guangzhou 510006, China
*E-mail: [email protected]. Tel.: +1-951-827-4430
Figure S1. Atom labels in the Ca2UO2(CO3)3 complex.
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Force field parameters used in this work:
Table S1. Symbols and charges
Species
Uranium (U)
Uranium Oxygen (Ou)
Calcium (Ca)
Sodium (Na)
Chloride (Cl)
Charge (|e|)
+2.5000
-0.2500
+2.0000
+1.0000
-1.0000
Species
Water Oxygen (Ow)
Water hydrogen (Hw)
Carbon (C)
Carbonate Oxygen (Oc)
σ
σ
Table S2. Lennard-Jones potential parameters: Vij = 4ε [( )12 − ( )6 ]
r
r
Ion
ε (kcal/mol)
σ (Å)
U
2.7870
0.2280
Ou/Oc
3.1655
0.1554
C
3.6170
0.1479
2+
Ca
2.8129
0.1212
Na+
1.2120
0.3526
Cl
2.7110
0.0127
Ow
3.1655
0.1554
Hw
0.0100
0.0100
U-Ou
2.9763
0.1882
U-C
3.2020
0.1837
U-Oc
2.9763
0.1882
U-Ca
2.8000
0.1663
U-Ow
2.9763
0.1882
U-Hw
1.3985
0.0477
U-Cl
4.1045
0.0538
U-Na
2.6055
0.2835
U-Ou
2.9763
0.1882
Ou-Ou
3.3913
0.1517
Ou-C
3.1655
0.1554
Ou-Oc
2.9892
0.1373
Ou-Ca
3.1655
0.1554
Ou-Ow
1.5878
0.0394
Ou-Hw
4.2938
0.0444
Ou-Cl
2.7948
0.2341
Ou-Na
3.3913
0.1517
C-C
3.3913
0.1517
C-Oc
3.2150
0.1340
C-Ca
3.3913
0.1517
C-Hw
1.8135
0.0385
C-Cl
4.5195
0.0434
Charge (|e|)
-0.8476
+0.4238
+1.1350
-1.0450
Ref.
1
1&2
2
3
4
4
5
5
S-2
C-Na
Oc-Ow
Oc-Hw
Oc-Cl
Oc-Na
Ca-Hw
Ca-Cl
Ca-Na
Ow-Hw
Ow-Cl
Ow-Na
Hw-Cl
Hw-Na
Na-Cl
3.0205
3.1655
1.5878
4.2938
2.7948
1.4115
4.1175
2.6185
1.5878
4.2938
2.7948
2.7160
1.2170
3.9230
0.2284
0.1554
0.0394
0.0444
0.2341
0.0348
0.0392
0.2067
0.0394
0.0444
0.2341
0.0113
0.0594
0.0669
Table S3. Buckingham potential parameters for intermolecular interaction:
Vij = Aij exp(−rij / ρij ) − Cij rij −6
Ion pair(ij)
Oc-Oc
Ca-Oc
Ca-Ow
C-Ow
Aij (eV/mol)
16372.0
1550.0
1186.6
435.0
Cij (eV·Å6)
3.47
0.00
0.00
0.00
Rij (Å)
0.2130
0.2970
0.2970
0.3400
Ref.
2
3
3
3
Table S4. Morse potential parameters for C-O bonds in a carbonate group:
Vij = Dij (1 − exp[−αij (rij − r0 )]2 ) − Dij
Ion pair (ij)
C-Oc
Dij (eV)
4.7100
aij (Å)
3.800
r0 (Å)
1.1800
Coul.Sub.(%)
0
Ref.
2
Table S5. Harmonic potential parameters for U-O bonds in the uranyl group: Vij = kij (rij − r0 )2
Species (ij)
U-Ou
Kij (eV·Å-2)
43.364
r0 (Å)
1.80
Ref.
1
Table S6. Potential parameters for O-U-O bending in the uranyl group and O-C-O bending in the
carbonate groups: Vijk = kijk (θijk − θ0 )2
Species (ijk)
kijk (eV·rad-2)
OU-U-Ou
13.009
Oc-C-Oc
1.690 (6.285)a
a
The parameters in parentheses are refined data
θ0 (deg)
180.00
120.00
Ref.
1
2
S-3
Figure S2. Atom labels for the improper torsions.
Table S7. Improper torsion potential parameters within a carbonate group and the carbonate-U
complex: Vijkl = kijkl (θijkl − θ0 )2
Species (ijkl)
C-Oc-Oc-Oc
U-C-O1-O2
kijk (eV·rad-2)
0.11290
0.07500
θ0 (deg)
180.00
180.00
Ref.
2
3
Atom labels
Figure S1
Figure S2
References:
(1) Guilbaud, P.; Wipff, G. J. Phys. Chem. 1993, 97, 5685-5692.
(2) Pavese, A.; Catti, M.; Price, G. D.; Jackson, R. A. Phys. Chem. Miner. 1992, 19, 80-87.
(3) deLeeuw, N. H.; Parker, S. C. Faraday. Trans. 1997, 93, 467-475.
(4) Joung, I. S.; Cheatham, T. E. J. Phys. Chem. B. 2008, 112, 9020-9041.
(5) Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem.
Phys. 1983, 79, 926-935.
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