Uptake of chloride and iso-saccharinic acid by cement: Sorption and molecular dynamics studies on HCP (CEM I) and C-S-H phases

Uptake of selected organic ligands by hardened cement paste: Studies on proxy ligands for the degradation of polyacrylonitrile and general considerations on the role of different functionalities in the uptake process

“…CaLH -1 (aq) or Ca 3 L 2 H -4 (aq)] (Hummel et al, 2005;Pallagi et al, 2014;Dudas et al, 2017;Kutus et al, 2020). A similar effect was suggested by Jo and co-workers for C-S-H-ISA surface complexes based on molecular dynamics calculations (Jo et al, 2022). We note that the presence of only one alcohol group in HIBA and HBA is insufficient to promote the enhancement of the R d values as observed in the case of ISA and GLU.…”

“…Wieland and co-workers proposed that R d values for the uptake of low molecular weight organic compounds by HCP could tentatively be correlated with the acid-base properties of the organic molecule (Wieland et al, 2016). Moreover, a number of modelling and molecular dynamics studies provided evidence on the participation of Ca atoms in bridging organic ligands with the surface of HCP/C-S-H phases (Pointeau et al, 2008;Androniuk and Kalinichev, 2020;Jo et al, 2022), which may suggest that the strength of the sorption could be correlated with the stability of the Ca-L complexes forming in the aqueous phase. To explore both hypotheses, Table 3 summarizes the acid base and complexation constants with Ca for all the ligands considered in Table 2.…”

“…A number of experimental and theoretical studies have provided evidence on the participation of C-S-H phases in the retention of low molecular weight organic ligands (Pointeau et al, 2006a;Pointeau et al, 2008;Androniuk, 2017;Garcia et al, 2020;Jo et al, 2022). The possible participation of C-A-S-H phases in the uptake mechanism was also proposed based on the different sorption sites observed for strongly sorbing ligands like ISA (Van Loon and Glaus, 1998;Tasi et al, 2021a).…”