Surface Selectivity of Calcite on Self-Assembled Monolayers

A series of molecular dynamics simulations has been performed to analyze in detail the structure of 16-mercaptohexadecanoic acid (even) and 15-mercaptopentadecanoic acid (odd) self-assembled monolayers (SAMs) and their interface with calcium carbonate prior to crystallization. Small structural differences are noted between the odd and even SAMs that cause the headgroup arrangement of the odd SAM to change its local coordination from six nearest...