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 πππ.πππππ = πΉ (ππ.ππ‘π β ππ.π£πππ ) 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
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