Molecular mechanisms of mesoporous silica formation from colloid solution: Ripening-reactions arrest hollow network structures
Fig 3
Characterization of the proton transfer (PT) events and structural relaxation of the colloid-colloid contact into a dimer.
(A) Energy change upon ripening (B) Relaxation time required and (C) resulting colloid-colloid distance as functions of the individual PT steps. Convergence is indicated by the reaction energy (endothermic for any candidate of PT iterations beyond 13), the raise in required time scales for structural relaxation and convergence of the colloid-colloid distance, respectively. We note that the inexpensive QM/MM approach employed for estimating the proton transfer energy is subjected to error margins of tens of kJ/mol. On this basis, the proton transfers 1–12 are clearly identified as exothermic, whilst we caution that the 13th reaction step might already be slightly endothermic.