Speaker
Description
MReaDy (Multiprocess Reaction Dynamics program) is a program for studying reactive dynamic systems using a global potential energy surface (gPES)[1].
Potential Energy Surfaces (PES), based on ab initio calculations, is a
powerful tool to study the rate of elementary reactions and their dynamics. It is useful to compute state-to-state rate constants. In a more
complex mechanism, we will be in the presence of different and simultaneous elementary reactions, corresponding to all the possible reactive and non-reactive collisions between the species present and leading to the respective products. Attempting to build a traditional PES for such a system quickly becomes impossible. To circumvent this problem, a global Potential Energy Surface (gPES) can be defined by integrating various PESs, each representing an elementary reaction expected to play a role in the chemical process. MReaDy is built in such a way and performs reactive dynamic calculations based on such gPES.
We present the results of this approach to hydrogen combustion, HO2 collisional stabilization[2,3], and confined combustion reaction in CNT[4].
[1] César Mogo and João Brandão.
The ready program: Building a global potential energy surface and reactive dynamic simulations for the hydrogen combustion. Journal of Computational Chemistry, 35(17):1330-1337, 2014.
[2] César Mogo, João Brandão, Wenli Wang, Daniela Coelho, and Carolina Rio.
Quasiclassical study of a termolecular reaction: Application to the
HO2 collisional stabilization process. Computational and Theoretical Chemistry, 1209:113614, 2022.
[3] César Mogo, João Brandão, Wenli Wang, Daniela Coelho, Carolina Rio,
Quasiclassical study of a termolecular reaction: A more detailed description of the HO2 collisional stabilization process. Computational and Theoretical Chemistry, 1224:114123, 2023.
[4] Daniela V. Coelho, João Brandão & César Mogo.
Internal energy and temperature of a carbon nanotube. Fullerenes, Nanotubes and Carbon Nanostructures, 31:1, 5-9, 2023
