Projected dynamics for BGK reaction kinetics

Projected dynamics for BGK reaction kinetics

Publication Type:

Journal Article

Authors:

Wu, X.-G.; L'Heureux, I.; Kapral, R.

Source:

Chemical Physics Letters, Volume 176, Number 2, p.242-248 (1991)

URL:

https://www.scopus.com/inward/record.uri?eid=2-s2.0-0342338393&doi=10.1016%2f0009-2614%2891%2990161-2&partnerID=40&md5=a7790596eae441e3eafaa2adb153230d

Abstract:

The time dependence of the rate kernels that determine the barrier crossing rates of a double-well system with Bhatnagar-Gross-Krook (BGK) dynamics is studied. The rate kernels evolve according to projected dynamics where that part of the evolution which is proportional to the species population numbers is removed. The rate kernels for projected and ordinary dynamics are compared for various values of the chemical and internal relaxation times, and the validity of a phenomenological rate law description is discussed. © 1991.