Monday, April 11th
April Meeting (In-Person Format)
- Undergraduate Poster Night & Undergraduate Senior Excellence Awards
- Talk: “Density Functional Theory (DFT) as a Non-Destructive Probe in the Field of Art Conservation Science”
Speaker: J. W. Bennett, Ph. D., University of Maryland Baltimore College
DeSales University Center, 2755 Station Ave, Center Valley, PA 18034
https://www.desales.edu/about/location-directions
Social/Posters, 4:45pm-6:00pm Dinner: 6:00-7:00pm; Talk/Meeting: 7:00pm
Cost: $25 for full members, $15 for students, retired, and unemployed
RSVP by April 4th 2022 for poster session, dinner, & meeting
REGISTER: https://forms.gle/fAZ5S6Ean4seMexu9
CALL FOR ABSTRACTS!! Submit at Registration Link above
CONTACT: Sara Hayik, sara.hayik@desales.edu
Speaker: J. W. Bennett, Ph. D.
University of Maryland Baltimore College, Department of Chemistry & Biochemistry
“Density Functional Theory (DFT) as a Non-Destructive Probe in the Field of Art Conservation Science”
Synopsis: Art conservation science requires a suite of spectroscopic methods, some of which are invasive and irreversible, to understand what happens to objects of significant cultural heritage. Therefore, we need new types of noninvasive probes to complement existing techniques that can be used to inform and guide conservation scientists in the care of artifacts that have been preserved, stored, or displayed under a wide range of conditions. We put forth density functional theory (DFT) for this purpose. DFT is a quantum mechanical tool used to map out interactions at the atomistic level, where the length scales are in the Angstrom to nanometer regime. The types of atomistic calculations that were developed concurrent with developments in DFT were for bulk materials, whether they be metals, semiconductors, or insulators. It has only been in the last 15 years that advances in computing, which include improved network connections, computing materials, and architectures, and algorithms, have made it possible to investigate complex surface phenomena. The types of surface interactions that we can easily investigate are at the interface of
small molecule adsorbates and material surfaces. Using DFT we can do this for different terminations across a wide range of chemical environments for different sized surface cells. Here we focus on using DFT as a noninvasive probe to determine which small molecule interactions are weak and relatively innocuous and which are strong and result irreversible changes for mineral oxide and carbonate surfaces. Our modeling work looks at oxide and carbonate mineral surfaces common to artifacts, and through the lens of the Baltimore SCIART program, we describe our efforts to better understand the effects of small molecule adsorbates on aragonite surfaces.
Density Functional Theory (DFT) as a Non-Destructive Probe in the Field of Art Conservation: Small Molecule
Adsorption on Aragonite Surfaces; Heimann, Jessica; Tucker, Jasper; Huff, Layla; Kim, Ye Rin; Ali, Jood; Stroot, M. Kaylor; Welch, Xavier;
White, Harley;Wi lson, Marcus; Wood, Cecelia; Gates, Glenn; Rosenzweig, Zeev; Bennett, Joseph; ACS Appl. Mater. Inter. (Acct’d, Feb. 2022)
Baltimore SCIART: A Fully Virtual Undergraduate Research Experience at the Interface of Computational
Chemistry and Art; J. E. Heimann, T. H. Williams, J. W. Bennett, and Z. Rosenzweig; J. Chem. Ed., 2021 (in press)
https://pubs.acs.org/doi/10.1021/acs.jchemed.1c00425
A Density Functional Theory (DFT) Investigation of How Small Molecules and Atmospheric Pollutants
Relevant to Art Conservation Adsorb on Kaolinite; J. E. Heimann, R. T. Grimes, Z. Rosenzweig, and J. W. Bennett;
Appl. Clay Sci., 2021 (206) 106075 https://www.sciencedirect.com/science/article/pii/S0169131721000995?dgcid=author