Hi All, Sorry for the late notice! We will be hosting Dr Yun from MIT for a postdoc talk from 130-230 today in the division room. His talk title and abstract are below. Hope to see you there! Best, Thomas *Characterizing Carbonaceous Materials through Atomistic Simulation and Data Mining* Characterizing and understanding the fundamental chemistry of natural carbonaceous materials such as kerogen is of great interest to various research fields including energy production, chemical engineering, and geochemistry. Particularly, noninvasive characterization method with molecular level chemistry information is currently still missing. To bridge this gap, we have developed atomistic simulation and data mining methods that boost the resolution of conventional noninvasive characterization techniques such as UV/Vis absorption spectroscopy and Raman spectroscopy to their uncovered potential. With ensembles of atomic proxy models of carbonaceous materials, we can now use a multi-scale simulation approach to calculate and understand the UV/Visible optical property of a carbonaceous material with specific compositional chemistry. The correlation between the chemical composition of kerogen and its optical absorption properties obtained from our ensemble proxy model agrees quantitatively with experimental measurements.1 We have also developed a genome-inspired collective fingerprinting approach, which utilizes ab initio calculations and data mining techniques, to extract molecular level chemistry from the Raman spectra of heterogeneous carbonaceous materials.2 Molecular chemistry quantities such as aromatic cluster size distribution, bridgehead aromatic carbon content, and hydrogen/carbon ratio that would otherwise be inaccessible from noninvasive characterization techniques can now be obtained from the identified molecular fingerprints. _____________________________________________ Aspuru-List mailing list Aspuru-List(a)lists.fas.harvard.edu https://lists.fas.harvard.edu/mailman/listinfo/aspuru-list