Dresden 2014 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 50: Oxide and Insulator Surfaces I
O 50.11: Vortrag
Mittwoch, 2. April 2014, 13:00–13:15, WIL A317
Understanding the crystal growth inhibition: role of acetate at the calcium oxalate/water interfaces — •Leila Salimi Parvaneh1,2, Davide Donadio1, and Marialore Sulpizi2 — 1MPI for Polymer Research, Mainz — 2Physics Department, Johannes Gutenberg University, Mainz
Calcium oxalate occurs widely in kidney stones and among a variety of living organisms[1]. The presence of bio-polymers such as polyglutamate during the formation of calcium oxalate crystal has a great impact on the crystalline phase, morphology and growth rate[2].We have performed DFT-based Born-Oppenheimer Molecular Dynamics (BOMD) simulations to understand the structural and dynamical properties of the interfaces between calcium oxalate dihydrate (COD) (100) and (101) and water. Our study reveals differences in the coordination of calcium ions at the surface with water. We also characterize the interaction between biomolecules and different surfaces of COD. As a first step we consider acetate as a minimal model for glutamate side chain. We estimate the binding free energy on different surfaces and compare it to the binding free energy of calcium and acetate in solution[3]. We also discuss binding structure at different coverage. Preferential binding of carboxylate to the (100) surface is found, providing a rational for recent experimental results on anisotropic growth of COD crystals in the presence of biopolymers[2]. [1] E. L. Prein and C. Frondel, J. Urol. 57, 949, 1947. [2] V. Fischer, K. Landfester and R. Munoz-Espi, Cryst. Growth Des. 11, 1880, 2011. [3] J. Kahlen, L. Salimi, M. Sulpizi, C. Peter, D. Donadio, 2013 (submitted).