Minneapolis, Minnesota, United States
Perform high-precision calculations for phase coexistence of complex systems using molecular simulations: 1. Achieved the prediction of the retention increment of a hydroxyl group and a methylene group from homologous series of alcohols, diols, and glycerol under HILIC conditions by molecular simulation for the first time, with a deviation of less than 8% from experimental measurements; 2. Proposed an improved model for chromatographic particles with validation using argon adsorption measurements, yielding only a 1% deviation from experimental BET surface area data; 3. Collaborate with industrial and experimental partners, including Dr. Mark Schure at Kroungold Analytical Inc., Prof. Dr. Matthias Thommes at Friedrich–Alexander’Universität, and the research team of Advanced Materials Technology.
1. Assisted graduate students in applying machine learning to research and instructed undergraduate students to use numerical methods to solve engineering problems; 2. Awardee of the CEMS Outstanding TA Award and finalist of the COGS Teaching Excellence Award.
1. Investigated the corrosion inhibition of electroplated and sputtered copper by azole-based inhibitors using both experiments and molecular dynamics simulations; 2. Guided the design of etchant solution by demonstrating that triazoles outperform imidazoles in enhancing adsorption selectivity and minimizing lateral etching of electroplated copper; 3. Collaborated in three teams across theoretical methodology, experiment, and spectroscopy
1. Predicted the heat capacity of liquids from the classical molecular dynamics simulation by including the quantum corrections using the two-phase thermodynamic model; 2. Refined the original model to include the temperature dependence, which increased the accuracy by 30%.