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Predicted phototoxicities of carbon nano-material by quantum mechanical calculations
Citation:
Betowski, Don. Predicted phototoxicities of carbon nano-material by quantum mechanical calculations. Journal of Molecular Graphics and Modelling. Elsevier B.V., Amsterdam, Netherlands, 75:102-105, (2017).
Impact/Purpose:
Nanotechnology has been presented as a two-edged sword. The advances that can be, and have been, made in materials, electronics, and medicine are remarkable. Yet, at the same time the situation of opening Pandora’s box is also real, in the sense that unknown dangers to the environment and health can result. Nanotechnology has already generated novel types of matter such as fullerenes and carbon nanotubes. The problem is the final disposition of these and other nanomaterials when they enter the environment and what are their effects? Some researchers have been worried about the ethical gap that this new technology has created (Mnyusiwalla et al., 2003)
Description:
The purpose of this research is to develop a predictive model for the phototoxicity potential of carbon nanomaterials (fullerenols and single-walled carbon nanotubes). This model is based on the quantum mechanical (ab initio) calculations on these carbon-based materials and comparison of the triple excited states of these materials to published work relating phototoxicity of polynuclear aromatic hydrocarbons (PAH) to their predictive triple excited state energy. A successful outcome will add another tool to the arsenal of predictive methods for the U.S. EPA program offices as they assess the toxicity of compounds in use or coming into commerce.
