Molecular Mechanism of Crystal Growth Inhibition at the Calcium Oxalate/Water Interfaces

Abstract

Understanding the molecular mechanisms which nature uses to control biomineral growth is a fundamental science goal with profound medical implication. In the case of calcium oxalate, a microscopic understanding of the interactions which regulate the growth and stabilization of metastable phases would permit to inhibit the growth of the crystals which are the main components of kidney stones. Here we use ab initio molecular dynamics simulations to unravel how specific molecular interactions occurring on calcium oxalate dihydrate surface can promote an anisotropic crystal growth. We find that the calcium oxalate dihydrate (100) and (101) surfaces are both hydrophilic and solvated by a strongly bound layer of water; however, they exhibit important differences in their ability to bind water and small molecules such as acetate. In particular, on the (100) surface, the more exposed Ca2+ ions can more strongly bind to negatively charged groups, exerting a protecting action on the surface and preventing its furth...