(584c) Too Small Is Never Too Small: Utilizing Advanced Path Sampling to Probe the Kinetics and Mechanism of Rare Events, from Atmospheric Ice Nucleation to Membrane Transport
- Conference: AIChE Annual Meeting
- Year: 2019
- Proceeding: 2019 AIChE Annual Meeting
- Group: Computational Molecular Science and Engineering Forum
Wednesday, November 13, 2019 - 4:30pm-5:10pm
This presentation will be dedicated to showcasing our work on characterizing rare events using an advance sampling technique known as forward flux sampling (FFS) , alongside a brief discussion of a novel variant of FFS recently developed in my group suited for studying aggregation phenomena such as nucleation. I will, in particular, discuss our application of FFS to probe the kinetics and microscopic mechanism of two scientifically and practically important rare events, namely ice nucleation under atmospherically relevant conditions [3-7], and ion and solute transport through semipermeable nanoporous membranes . An emphasis will be put on not only the ability of FFS to characterize their kinetics, but also its power to provide molecular insights into the underlying mechanisms of these processes.
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