Fig. 4: Mechanisms of Ca3SiO5 dissolution in aqueous solution.
From: Molecular elucidation of cement hydration inhibition by silane coupling agents
a Time-evolution of collective variables during the WT-MetaD simulation. b The two-dimensional free energy surface with variables of CN(Ca-Os) and CN(Ca-Ow). c The reaction coordinate represents the dissolution process, with the distinct transition states labeled as TSn (n = 1, 2, 3, 4…). d Corresponding snapshots illustrating the configuration evolution along the reaction pathway. The state numbers, coordinates on the FES, and the Helmholtz free energy values (in kJ/mol) relative to state A are indicated in the upper right corner. The red values upon the blue arrow denote the free energy barriers (in kJ/mol), while the blue values beneath the arrows indicate the overall free energy changes between successive states (in kJ/mol).
