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Molecular Insight into How Alcohol Catalyzes the Interfacial Chlorination of Squalene
Liron Cohen1,2, Amro Dodin1,2, Meirong Zeng3
1Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.
Adding long-chain alcohols to squalene dramatically enhances chemical reaction rates. Both bulk and interfacial reactions accelerate significantly, showing how composition changes can catalyze multiphase chemistry.
Area of Science:
- Chemical Kinetics
- Surface Chemistry
- Atmospheric Chemistry
Background:
- Interfacial environments are sensitive to compositional changes.
- Trace solutes and cosolvents can alter surface composition and reactivity.
- Aerosol experiments show oxygenated molecules accelerate squalene chlorination without changing the mechanism.
Purpose of the Study:
- To investigate how long-chain alcohols affect the reactivity of squalene at interfaces and in the bulk.
- To understand the role of compositional changes in catalyzing multiphase chemistry.
Main Methods:
- Molecular dynamics simulations
- Kinetic modeling
Main Results:
- Long-chain alcohols enrich a subsurface layer in squalene.
- Bulk reaction rates increase by an order of magnitude.
- Interfacial reaction rates accelerate by two orders of magnitude compared to bulk rates.
Conclusions:
- Modest compositional changes significantly reshape interfacial environments.
- These changes can catalyze multiphase chemical reactions.
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