(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
- Session:
- Time: 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) [1], 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 [8]. 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.
[1] Allen et al., J. Chem. Phys. 124: 194111 (2006).
[2] Haji-Akbari, J. Chem. Phys. 149: 072303 (2018).
[3] Haji-Akbari, Debenedetti, PNAS, 112: 10582 (2015).
[4] Haji-Akbari, et al., Phys. Chem. Chem. Phys., 16: 25916 (2014).
[5] Haji-Akbari, Debenedetti, PNAS, 114: 3316 (2017).
[6] Gianetti, et al., Phys. Chem. Chem. Phys., 18: 4102 (2016).
[7] Hussain, et al., Under preparation.
[8] Malmir, et al., Submitted [arXiv:1906.00853].