This paper proposes a revised finite temperature string method for calculating reaction pathways and free energies. The original finite temperature string method had limitations in accurately describing pathways with large curvature. The revised method uses a higher-order discretization and adaptive refinement to better capture the curvature of reaction coordinates. This improves the accuracy of the calculated reaction pathways and free energies.
This paper proposes a revised finite temperature string method for calculating reaction pathways and free energies. The original finite temperature string method had limitations in accurately describing pathways with large curvature. The revised method uses a higher-order discretization and adaptive refinement to better capture the curvature of reaction coordinates. This improves the accuracy of the calculated reaction pathways and free energies.
This paper proposes a revised finite temperature string method for calculating reaction pathways and free energies. The original finite temperature string method had limitations in accurately describing pathways with large curvature. The revised method uses a higher-order discretization and adaptive refinement to better capture the curvature of reaction coordinates. This improves the accuracy of the calculated reaction pathways and free energies.
Combustion Theory and Modelling Volume 16 Issue 2 2012 [Doi 10.1080_13647830.2011.610903] Kurz, D._ Schnell, U._ Scheffknecht, G. -- CFD Simulation of Wood Chip Combustion on a Grate Using an Euler–