2019 AIChE Annual Meeting
(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
Author
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].