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Can I read Density Functional Theory (DFT) as a Nondestructive Probe in the Field of Art Conservation: Small-Molecule Adsorption on Aragonite Surfaces on EtoBox?
Density Functional Theory (DFT) as a Nondestructive Probe in the Field of Art Conservation: Small-Molecule Adsorption on Aragonite Surfaces by Jessica E. Heimann; Jasper D. Tucker; Layla S. Huff; Ye Rin Kim; Jood Ali; M. Kaylor Stroot; Xavier J. Welch; Harley E. White; Marcus L. Wilson; Cecelia E. Wood; Glenn A. Gates; Zeev Rosenzweig; Joseph W. Bennett is a Engineering article available to read on EtoBox.
What is Density Functional Theory (DFT) as a Nondestructive Probe in the Field of Art Conservation: Small-Molecule Adsorption on Aragonite Surfaces about?
Humans have incorporated minerals in objects of cultural heritage importance for millennia. The surfaces of these objects, which often long outlast the humans that create them, are undeniably exposed to a diverse mixture of chemicals throughout their lifetimes. As of yet, the art conservation community lacks a nondestructive, accurate, and inexpensive flexible computational screening method to evaluate the potential impact of chemicals with art, as a complement to experimental studies. In this work, we propose periodic density functional theory (DFT) studies as a way to address this challenge, specifically for the aragonite phase of calcium carbonate, a mineral that has been used in pigments, marble statues, and limestone architecture since ancient times. Computational models allow art conservation scientists to better understand the atomistic impact of small-molecule adsorbates on common mineral surfaces across a wide variety of environmental conditions. To gain insight into the surface adsorption reactivity of aragonite, we use DFT to investigate the atomistic interactions present in small-molecule-surface interfaces. Our adsorbate set includes common solvents, atmospheric pollut
Who reads Density Functional Theory (DFT) as a Nondestructive Probe in the Field of Art Conservation: Small-Molecule Adsorption on Aragonite Surfaces?
It is typically read by researchers, students, and practitioners in Engineering.
- Author
- Jessica E. Heimann; Jasper D. Tucker; Layla S. Huff; Ye Rin Kim; Jood Ali; M. Kaylor Stroot; Xavier J. Welch; Harley E. White; Marcus L. Wilson; Cecelia E. Wood; Glenn A. Gates; Zeev Rosenzweig; Joseph W. Bennett
- Publisher
- American Chemical Society (ACS)
- Published
- 2022
- Language
- EN
- Field
- Engineering (Physical Sciences)