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Detecting reactive islands in a system-bath model of isomerization
Shibabrat Naik1, Stephen Wiggins
1School of Mathematics, University of Bristol, Fry Building, Woodland Road, Bristol BS8 1UG, UK. s.naik@bristol.ac.uk s.wiggins@bristol.ac.uk.
Physical Chemistry Chemical Physics : PCCP
|June 2, 2020
Summary
This study reveals phase space structures for conformational isomerization in solvents using a system-bath model. Lagrangian descriptors identify reactive islands, crucial for understanding solvent effects on reaction mechanisms.
Area of Science:
- Chemical Physics
- Theoretical Chemistry
- Computational Chemistry
Background:
- Understanding reaction mechanisms in solution is complex.
- Phase space structures govern chemical reaction dynamics.
- System-bath models are essential for studying solvent effects.
Purpose of the Study:
- To reveal phase space structures relevant to conformational isomerization in a solvent.
- To investigate the influence of solvent on these structures using a system-bath model.
- To apply Lagrangian descriptors for identifying reactive islands.
Main Methods:
- Utilizing a system-bath model to simulate conformational isomerization.
- Employing Lagrangian descriptors to detect reactive islands.
- Comparing results with direct computation of cylindrical manifolds for validation.
- Analyzing the hierarchy of reactive islands and their relation to committor probabilities.
Main Results:
- Phase space structures, or reactive islands, were identified in the system-bath model.
- Lagrangian descriptors effectively detect these reactive islands.
- The hierarchy of reactive islands correlates with temporal features in committor probabilities.
- The influence of solvent on reactive islands was investigated in high-dimensional phase space.
Conclusions:
- Lagrangian descriptors are a powerful tool for uncovering reaction mechanisms in complex systems.
- Solvent significantly influences the phase space structures governing isomerization.
- This approach provides insights into solvent-mediated chemical reactions.
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