(225c) The Overdamped Transmission Coefficient: Recovering the True Mean First Passage Time from an Inaccurate Reaction Coordinate
AIChE Annual Meeting
2019
2019 AIChE Annual Meeting
Computational Molecular Science and Engineering Forum
Recent Advances in Molecular Simulation Methods I
Monday, November 11, 2019 - 4:00pm to 4:15pm
For inertial reaction dynamics, a transition state theory rate constant obtained from an inaccurate reaction coordinate can be a posteriori corrected with reactive flux methods. In contrast, reaction coordinate errors in overdamped mean first passage time calculations cannot be a posteriori corrected. This work develops an overdamped version of the transmission coefficient. The calculation requires information from committor analyses and an estimate of the diffusivity along the committor coordinate. We illustrate the calculation for a simple two-dimensional potential that admits exact solutions.