A Density Functional Theory (DFT) Investigation of Small Molecule Adsorption on Mineral Surfaces in Cultural Heritage

Thursday, December 9, 2021; 2:00 – 3:00 p.m. Eastern US time

The ACerS Art, Archaeology and Conservation Science Division is hosting A Density Functional Theory (DFT) Investigation of Small Molecule Adsorption on Mineral Surfaces in Cultural Heritage webinar presented by Dr. Jessica Heimann (University of Maryland Baltimore County (UMBC). The structural and/or decorative use of minerals in objects has been a constant throughout history. Minerals with diverse compositions, structures, and morphologies have been and continue to be incorporated in applications ranging from cosmetics and jewelry to ceramics and sculptures. Two such minerals are kaolinite [Al2Si2O5(OH)4], a clay mineral formed from repeating layers of tetrahedral silica linked to octahedral alumina, and aragonite (CaCO3), one of the three most common polymorphs of calcium carbonate. Throughout the lifetime of a kaolinite or aragonite object, the mineral surface is exposed to an incredibly wide range of potentially deleterious chemicals. An accurate and efficient screening method of these chemicals – or rather relevant chemical classes – would allow conservators to gain a better understanding of the range of molecules that can interact with these surfaces under different conditions and different environments, from atmospheric pollutants to cleaning agents or other purposely applied materials. To screen this wide range of molecules experimentally would take hundreds of hours and involve potentially dangerous chemicals and techniques. Alternatively, computational methodologies such as periodic density functional theory (DFT) may be an unexplored avenue for screening relevant adsorbate-surface interactions to identify the most harmful molecules in each chemical class and guide future experiments. This presentation aims to explore that possibility.


Dr. Jessica Heimann is the SCIART Postdoctoral Fellow in the Rosenzweig Lab at the University of Maryland Baltimore County (UMBC). Her current work focuses on using periodic density functional theory (DFT) methods to explore the surface reactivity of aluminosilicates and other mineral surfaces relevant to cultural heritage. Additionally, Dr. Heimann organizes the Baltimore SCIART Program, an undergraduate research experience at the interface of science and art. This program was originally established with an experimental chemistry focus; however, as a result of the global COVID-19 pandemic, Dr. Heimann and the SCIART team redesigned and reimplemented the Baltimore SCIART experience as an interdisciplinary computational undergraduate research program in which students from diverse science and non-STEM backgrounds learn the basics of computing and using an open-source DFT software package to answer scientific questions posed by art conservators and conservation scientists.

Prior to joining the UMBC Department of Chemistry in 2019, Dr. Heimann received her B.S. in Chemistry from Rice University in 2015 and her M.S. and Ph.D. from Yale University in 2017 and 2019, respectively. Her thesis work under Dr. Nilay Hazari focused on understanding the mechanism of carbon dioxide insertion into metal-element sigma-bonds, an elementary reaction proposed in many hydrogenative and dehydrogenative catalytic cycles.


ACerS member: no cost
ACerS GGRN and Material Advantage student member: no cost
Non-member: $30
Non-member student: $15

Register here

If you have any questions, please contact Erica Zimmerman.

This webinar is brought to you by ACerS Art, Archaeology and Conservation Science Division.

To view past ACerS webinars click here.