Electronic Supplementary Information for:
The role of curvature effects in liquid-liquid extraction: Assessing
organic phase mesoscopic properties from MD simulations
Magali Duvail,
*a
Steven van Damme,
a
, Philippe Guilbaud
b
, Yushu Chen
a
, Thomas Zemb
a
and Jean-François Dufrêche
a
S1 MD simulations
S1.1 Ions and water molecules
12-6 Lennard-Jones (LJ) parameters used for La
3+
and NO
-
3
ions are described elsewhere
1
.
Water molecules were described by the rigid POL3 model
2,3
, which takes into account the
polarization. All the parameters for La
3+
, NO
-
3
, and H
2
O are given in Table S1.
Table S1 Parameters used for describing La
3+
, NO
-
3
and H
2
O by molecular dynamics simulations
using explicit polarization.
Atom ε
ii
a
σ
ii
b
q
i
c
α
i
d
La
3+
0.272 3.564 +3.000 1.134
e
O
H
2
O
0.653 3.204 -0.730 0.528
H
H
2
O
0.000 0.000 +0.365 0.170
N
NO
-
3
0.711 3.250 +0.896 0.530
O
NO
-
3
0.880 3.066 -0.632 0.434
a
in kJ mol
-1
.
b
in Å.
c
Partial atomic charge (in e).
d
Atomic polarizability (in Å
3
).
e
From Ref.
4
.
S1.2 DMDOHEMA and n-heptane molecule
The polarizable parm99 AMBER force field
5
was used to model the DMDOHEMA and n-
heptanemolecules. Atomic partial charges on DMDOHEMA and n-heptane have been cal-
culated using the restricted electrostatic potential (RESP) procedure
6,7
. Atom types and
atomic partial charges of DMDOHEMA and n-heptane are shown in Figure S1 and Fig-
ure S2, respectively. 12-6 LJ parameters and atomic polarizabilities are given in Table S2.
a
Institut de Chimie Séparative de Marcoule (ICSM), UMR 5257, CEA-CNRS-Université Montpellier-ENSCM, Site de Marcoule, Bâtiment 426, BP 17171, F-30207
Bagnols-sur-Cèze Cedex, France. Fax: +33 (0)4 66 79 76 11; Tel: +33 (0)4 66 79 57 21; E-mail: magali.duvail@icsm.fr
b
CEA, Nuclear Energy Division, Research Department on Mining and Fuel Recycling Processes (SPDS/LILA), BP 17171 F-30207 Bagnols sur Cèze, France.
| S1
Electronic Supplementary Material (ESI) for Soft Matter.
This journal is © The Royal Society of Chemistry 2017