Molecular modeling of the structure and dynamics of the interlayer and surface species of mixed-metal layered hydroxides: Chloride and water in hydrocalumite (Friedel’s salt)

Structural transition of Friedel's salt 3CaO·Al2O3·CaCl2·10H2O studied by synchrotron powder diffraction

“…This means that each water molecule at the center of a regular triangle formed by three Cl atoms have three possible orientations noted 1 -3 on the drawing. This is in agreement with molecular dynamic simulation (MDS) recently realized on Friedel's salt [17]. The authors concluded that the orientational disorder of the water molecules is dynamical.…”

“…As we have shown in this paper, the structural phase transition leads to a relative shift of the chloride anions (see Table 3). Thus, we think that these molecular dynamic calculations [17] better simulate the rh phase than the m phase.…”

A Comparison Study for Chloride-Binding Capacity between Alkali-Activated Fly Ash and Slag in the Use of Seawater

“…Khan et al recently found Friedel's salt as a chloride "sink" in four M-NaOH-activated GGBFS prepared with 2.47% NaCl solution [22]. Although Friedel's salt and Cl-hydrocalumite are often mistaken as an identical phase [50,51], their XRD patterns [38] are not the same to each other even though these phases have a great similarity in their structures (i.e., LDH); Cl-hydrocalumite contains chloride as a dominantly interlayered anion with a small quantity of OH ions in its interlayer spaces, while Friedel's salt has only Cl ions. Due to their structural and compositional similarities, Cl-hydrocalumite may have a similar binding capability for chloride.…”

Investigation of Reactive Transport and Coupled THMC Processes in the EBS

“…Most previous MD simulations of hydrated clay systems treated the clay particles as rigid entities (i.e., the vibrational motion of clay atoms were prevented). Several authors have advocated the use of fully flexible clay lamellae (Kalinichev et al, 2000;Cygan et al, 2004), but data comparing simulations with rigid and flexible clay particles (and testing the results against experimental data) have not previously reported, to our knowledge.…”