Fig. 2: Dynamics of surface ions and water molecules.
From: Molecular insight into the initial hydration of tricalcium aluminate
a Hydrogen bond (HB) number and b bond number density evolution during the whole simulation. c Comparison of bond number density of various cement components. The raw data for calcium silicates is from references44,45. Time-dependent radial distribution function (TDRDF) of (d) Ot-Hw, (e) Al-Ow and (f) Ca-Ow, respectively. The shaded lines with spikes in (a) and (b) depict the original curves of HB number and bond number density, respectively. For clarity and comparison, these curves have been averaged (illustrated as colored solid lines). To assess the bond number density across various surfaces of cement components, averaging is conducted on their equilibrium values with error bars denoting the standard deviation. The TDRDF profiles are computed by averaging RDF data over 1 ps trajectories sampled every 4 ps.
