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This articleCatechol ozonolysis investigates the post-transition state direct dynamics simulations on the ozonolysis of catechol in an N \(_2\) bath. Two bath sizes (100 and 300 N \(_2\) molecules) each at 324 and 500 kg/m \(^3\) , along with the gas phase equivalent density of 20 kg/m \(^3\) are considered to see the trend of collisional intermolecular energy transferCollisional Intermolecular Energy Transfer (CIET) dynamics. The temperatures of the catechol-O \(_3\) transition state were 800, 1000, and 1500 K, while the bath was thermalized at 300 K. The unimolecular reaction rateUnimolecular reaction rate decreases with increasing CIETCollisional Intermolecular Energy Transfer (CIET), as the bath size and density increase and vice versa. Energy partitioningEnergy partitioning study suggests vibrational to translational mode energy transfer. The energy transfer isCollisional Intermolecular Energy Transfer (CIET) non-linear, with significant differences between the small and large baths. The five product channels (CO, CO \(_2\) , H \(_2\) O, SCA, and O \(_2\) ) show decreasing probabilities as energyEnergy partitioning transfer intensifies. The O \(_2\) channel is the most probable, being kinetically controlled, followed by H \(_2\) O and CO channels.

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Exploring the Competition Between Energy Transfer and Reaction Rate in Post-TS Dynamics of Catechol’s Ozonolysis

  • 会议论文

  • 发表日期：

    2025年

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  • Ankita Agarwal,
  • Amit Kumar Paul

摘要

This articleCatechol ozonolysis investigates the post-transition state direct dynamics simulations on the ozonolysis of catechol in an N \(_2\) bath. Two bath sizes (100 and 300 N \(_2\) molecules) each at 324 and 500 kg/m \(^3\) , along with the gas phase equivalent density of 20 kg/m \(^3\) are considered to see the trend of collisional intermolecular energy transferCollisional Intermolecular Energy Transfer (CIET) dynamics. The temperatures of the catechol-O \(_3\) transition state were 800, 1000, and 1500 K, while the bath was thermalized at 300 K. The unimolecular reaction rateUnimolecular reaction rate decreases with increasing CIETCollisional Intermolecular Energy Transfer (CIET), as the bath size and density increase and vice versa. Energy partitioningEnergy partitioning study suggests vibrational to translational mode energy transfer. The energy transfer isCollisional Intermolecular Energy Transfer (CIET) non-linear, with significant differences between the small and large baths. The five product channels (CO, CO \(_2\) , H \(_2\) O, SCA, and O \(_2\) ) show decreasing probabilities as energyEnergy partitioning transfer intensifies. The O \(_2\) channel is the most probable, being kinetically controlled, followed by H \(_2\) O and CO channels.