Updates to Protex for Simulating Proton Transfers in an Ionic Liquid
Márta Gődény1,2, Florian Joerg1,2, Maximilian P-P Kovar1
1Faculty of Chemistry, Department of Computational Biological Chemistry, University of Vienna, Währinger Straße 17, Vienna 1090, Austria.
The Journal of Physical Chemistry. B
|April 1, 2024
Summary
The Protex program was enhanced to simulate complex proton transfer events, including the Grotthuss mechanism, in ionic liquids. This improved simulation offers greater accuracy for molecular dynamics research.
Area of Science:
- Computational chemistry
- Molecular dynamics simulations
- Ionic liquid chemistry
Background:
- Protex program simulates proton transfers in protic ionic liquids using polarizable molecular dynamics.
- The original method used a single dummy atom for deprotonated species, limiting complex systems.
Purpose of the Study:
- Extend Protex for intricate systems and Grotthuss mechanism simulation.
- Refine proton transfer event handling for increased flexibility and accuracy.
Main Methods:
- Modified Protex to enable proton transfer to multiple potential atoms within proximity.
- Introduced a defined distance range to control proton transfer probability.
- Maintained a single dummy atom per deprotonated molecule for simplicity.
Main Results:
- Successfully extended Protex to handle more complex proton transfer scenarios.
- Enhanced simulation flexibility and accuracy for Grotthuss mechanism modeling.
- Developed a nuanced approach to proton transfer event eligibility.
Conclusions:
- The enhanced Protex program provides a more versatile and accurate tool for simulating proton transfer in ionic liquids.
- The modifications align simulations more closely with empirical findings.
- Offers greater control and precision in molecular dynamics modeling of proton transfer.
