Towards an understanding of magnesium in a biological environment: A density functional theory study

TL;DR

This study uses density functional theory to explore how magnesium and its hydroxide layers interact with amino acids, shedding light on surface processes relevant for biodegradable magnesium implants in biological environments.

Contribution

It provides new insights into the weak interaction between Mg(OH)2 layers and Mg surfaces, and how amino acids influence these interactions, informing magnesium implant surface behavior.

Findings

Mg(OH)2 layers slide easily on Mg surfaces.

Amino acids slightly reduce Mg(OH)2 binding to Mg.

Few hydroxide layers are sufficient for bulk formation.

Abstract

Density functional theory is used to investigate the interactions between a layer of magnesium hydroxide, Mg(OH)2, the magnesium (Mg) surface Mg(0001), and the three amino acids glycine, proline and glutamine. The aim is to improve the understanding of Mg behavior in biologically relevant environments, such as the ones that biodegradable implants experience in the body. For a simple model of such conditions, adsorption of amino acids are studied. With the layer of Mg(OH)2 as a model of either slightly corroded Mg, or intentionally coated Mg, the interfacial interaction between a layer of Mg(OH)2 and Mg(0001) is first examined in the absence of the molecules. Then follows analyses that include amino acids on top of the Mg(OH)2 layer. We find that the Mg(OH)2/Mg(0001) interaction is weak and that the layer of Mg(OH)2 can readily slide across the Mg surface. The presence of amino acids is found to have a limited influence on the adsorption of Mg(OH)2 on Mg(0001), decreasing the binding by at most 3%, while more layers of Mg(OH)2 strengthen the Mg(OH)2/Mg(0001) binding by 13%. This is still less than the binding of Mg(OH)2 layers within its native bulk structure, and our findings indicate that only a small number of hydroxide layers are required before it is energetically more favorable for Mg(OH)2 to create bulk than to stay on Mg(0001) as single layers. This provides insight into early-stage surface processes relevant for magnesium-based implant materials.