CaCO3 is a material that is important in fields of study as diverse as biogeochemical cycling, paint production, and paper engineering. A less explored area of interest is its inclusion as a material important to cultural heritage, as many historic artifacts have been carved of aragonite marble, a metamorph of CaCO3. As part of the Baltimore SCIART Summer program we used high-performance computing, specifically first-principles DFT calculations, to investigate the surface adsorption reactivity of CaCO3 surfaces for a range of common adsorbates that include i) environmental pollutants ii) cleaning agents and disinfectants and iii) polyfluorinated compounds. Some of the adsorbate interactions result in drastic coordination changes in the surface structure, and these are probed through an electronic structure analysis. Our findings indicate that the majority of common cleaning agents are more damaging to the surface of aragonite artifacts than the majority of cleaning agents and that DFT methods can be used as a noninvasive probe to better understand the surface reactivity of objects of important cultural heritage.

What damages the aragonite artifacts in museums? A first-principles survey of CaCO3 surface adsorption reactivity

ACS Spring 2022

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