Electronic Supplementary Material (ESI) for Dalton Transactions.
This journal is © The Royal Society of Chemistry 2017
Supporting information
A thermodynamical and structural study on the complexation of trivalent lanthanides with a
polycarboxylate based concrete superplasticizer
Daniel R. Fröhlich,*,1 Martin M. Maiwald,1,2 Franziska Taube,3 Johann Plank,4 Petra J.
Panak1,2
1 Ruprecht-Karls-Universität Heidelberg, Physikalisch-Chemisches Institut, Im Neuenheimer
Feld 253, 69120 Heidelberg, Germany
2 Karlsruher Institut für Technologie, Institut für Nukleare Entsorgung, P.O. Box 3640,
76021 Karlsruhe, Germany
3 Technische Universität Dresden, Fakultät Mathematik und Naturwissenschaften,
Fachrichtung Chemie und Lebensmittelchemie, Professur für Radiochemie/Radioökologie,
01062 Dresden, Germany
4 Technische Universität München, Lehrstuhl für Bauchemie, Lichtenbergstr. 4, 85747
Garching, Germany
* Corresponding author: E-mail: [email protected]; Tel.: +49 6221 546626.
S1
Table S1: Composition of the synthetic cement pore solution (SCPS)
Ion Concentration / g/L
K+
7.1
Na+
2.2
2+
Ca
0.4
SO428.2
OH
0.7
Table S2: Experimentally determined fluorescence intensity factors of the Eu(III)-Glenium(R) 51 complex as a
function of temperature in 0.1 mol/kg NaCl solution ([H+]total = 8 × 10-5 mol/kg) together with the calculated
average value used for further data evaluation.
T / °C fi (Eu(III)-Glenium® 51)
20
3.8
30
3.6
40
4.9
50
3.9
60
4.5
70
5.8
80
5.0
90
4.1
Average
4.5
Eu(III) Aquo Ion
Eu(III)-Glenium® 51
0.030
20°C
Norm. intensity / a.u.
0.025
0.020
50°C
0.015
0.010
80°C
0.005
0.000
560 580 600 620 640 660
Wavelength / nm
Figure S1: Pure component spectra of the Eu(III) aquo ion and the Eu(III)-Glenium® 51 complex in 0.1 mol/kg
NaCl solution ([H+]total = 8 × 10-5 mol/kg) at T = 20, 50 and 80 °C.
S2
(([Eu(III)]eq x [Gle]total) / [Eu(III)Gle]eq) / moleq/kg
0.0000007
Experimental data
Linear fit
0.0000006
0.0000005
0.0000004
0.0000003
0.0000002
0.0000001
0.0000000
-0.0000001
0.00000
0.00002
0.00004
0.00006
0.00008
0.00010
[Eu(III)]eq / mol/kg
Figure S2: Linear fit to determine the loading capacity of Glenium® 51 with respect to Eu(III) at 20 °C in
0.1 mol/kg NaCl solution ([H+]total = 8 × 10-5 mol/kg).
The reduced error
The reduced error is calculated by the following equation
𝑟𝑒𝑑.𝑒𝑟𝑟𝑜𝑟 =
𝐹
(𝑛𝑜.𝑝𝑡𝑠 ‒ 𝑛𝑜.𝑣𝑎𝑟𝑠)
F is simply the sum of the squares of the differences between the experimental and calculated
curves. This is the value which is minimized by the fitting algorithm. In general F will always
become smaller when increasing the number of variables. To verify whether this improvement
is significant or not, the number of variables (no.vars) is introduced into the equation. As a
result, the reduced error will increase if the improvement of the fit (represented by F) after
introducing further variables (e.g. a second coordination shell) is not large enough.
S3