School on Kinetics and Dynamics of Chemical Reactions
Molecular reaction dynamics is the study of elementary processes and the means of probing them, understanding them, and controlling them. It can be applied to reactions in gas phase, in solution and onto surfaces, exploring the elementary steps in catalysis. Nowadays, chemistry requires a molecular level understanding of the reactivity. Moreover, chemical kinetics in an old discipline (born in 1850) that deals with the rates of chemical reaction and how these rates depend on factors such as concentration and temperature. Although it in principle presents a macroscopic point of view, this can be directly related to the molecular point of view. Thus, kinetic Monte Carlo simulations allow us to bridge the gap of many orders of magnitude in length and time scales between the processes on the molecular scale and the macroscopic kinetics.
The proposal is framed in the area of computational simulation of chemical reactions. In fact it is not a new area but it is an area with a long history within the physical chemistry of reactive processes. However, in this proposal we focus on different methodologies for studying the dynamics of reactions, from classical mechanics to quantum mechanics, trying to offer practical examples with free software so that those attending the school can apply the bases obtained during school to their own research.
Different studies will be selected as state of the art in the different methodologies to be explored. For example, in the case of Kr+OH reaction the effect of three coupled potential energy surfaces and the non-adiabatic effects will be discussed in detail (see P. Gamallo et al. https://doi.org/10.1039/D0CP02512G in press) and in the case of Monte Carlo simulations the study of the mechanism of catalytic CO2 hydrogenation on Ni(111) facets will be also discussed (see P. Lozano et al. https://doi.org/10.1021/acscatal.0c01599 in press).
The school will cover the principal aspects of the kinetics and dynamics of chemical reactions, centred mainly in the theoretical and computational approaches, although some experimental techniques will also be explained.
There will be 8 theoretical lectures distributed in 9 sessions (2h/session, 18h) and 7 practical exercises distributed in 9 sessions (2h/session, 18h) in the computer laboratory, corresponding to the concepts previously explained in the theoretical lectures. The following 8 lectures are planned:
1. Molecular reaction dynamics
2. Reaction rate theories
3. Automatic methods for reaction mechanisms prediction
4. Kinetic Monte Carlo simulations
5. Molecular Dynamics
6. Theoretical study of the mechanism and kinetics of enzyme reactions
7. Calculating kinetic coefficients of chemical reactions using quantum dynamics
8. Wave-packet quantum dynamics: overview and applications to chemical reactions
Pablo Gamallo (Universitat de Barcelona & Institut de Química Teòrica i Computacional) - Organiser & speaker
Susana Gómez Carrasco (University of Salamanca) - Organiser & speaker
Saulo Vazquez (Universidad de Santiago de Compostela) - Organiser & speaker
Hector Prats (University College London) - Organiser