Astrochemistry is the interdisciplinary study of the chemical processes occurring in astrophysical and planetary environments. Our group is interested in using reaction molecular dynamics simulations to study the genesis and growth of organic molecules, which are necessary to the origin of life. The animation to the left is from one of our studies on the organosulfur molecules in star-forming regions.
Read moreAtmospheric Chemistry focuses on the chemical composition and the chemical reactions and processes that occur within the Earth's atmosphere. Our group employs quantum chemistry calculations and reaction dynamics simulations to study how man-made molecules impact the atmosphere. The figure to the right gives an example of our research on the oxidation of HFC-134a, a commonly used refrigerant in automobiles.
Reaction dynamics simulations are computationally very demanding as the forces are usually computed with ab initio methods. Machine learning (ML) potentials have been proven to approach ab initio potential energy surfaces with sufficient training. Our group is interested in developing efficient and reliable methods to select training set and predict the performance of ML potentials in dynamics simulations. The figure is an example of our ML simulations of an complicated astrochemical reaction, which the populations of the entrance channel is accurately predicted.
Read moreOur group is interested in the chemical processes taking place at the interfaces between different phases of matter, which is crucial for various phenomena like catalysis, corrosion, and adsorption. The figure depicts our recent study on the scattering of water molecules off a highly oriented pyrolytic graphite surface. Understanding this process sheds light on designing aerospace materials that suppress the formation of ice under operation conditions.
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