Abstract
ABSTRACTExperiments have shown that ordered monolayers of large organic molecules can control crystal nucleation and growth. The work of nucleation controls which morphology and phase will appear. We have used molecular dynamics to simulate the interfaces between stearic acid and a number of calcium carbonate surfaces. An important issue is the ionisation state of the acid which depends on the pH of the solution at the surface. We estimate this by solving the nonlinear Grahame equation for a calcium carbonate solution. The species in solution are chosen from geochemical models. The calculated interfacial binding energy between monolayer and material is often of the order of 1 Jm-2, suggesting that the nucleation rate is strongly enhanced.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
