Reaction Pathway Search for Gas-Phase Molecules
| Title: |
Reaction Pathway Search for Gas-Phase Molecules |
| DNr: |
NAISS 2024/22-1363 |
| Project Type: |
NAISS Small Compute |
| Principal Investigator: |
Olivier Durif <durif@kth.se> |
| Affiliation: |
Kungliga Tekniska högskolan |
| Duration: |
2024-10-22 – 2025-11-01 |
| Classification: |
10402 |
| Keywords: |
|
Abstract
This project aims to compute the potential energy surfaces of various chemical reactions to aid research in atmospheric chemistry. The allocated resources will be utilized for two main purposes:
Firstly, we will employ KinBot software, an automated reaction pathway search tool for gas-phase molecules. This AI-based software uses Gaussian and calculate the potential energy surfaces of chemical reactions. It will be specifically applied to reactions involving peroxy radicals.
Secondly, we will utilize ACRE, an automated Flow Characterisation tool for Low Temperature Reactions Kinetics. This tool requires Matlab and Ansys Fluent to simulate and analyze the flow characteristics of low-temperature reaction kinetics.
Overall, this project aims to train in the use of these tools and, ultimately, to provide new information on chemical reactions that could have important implications for atmospheric chemistry and chemical kinetics researches.
