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A computer simulation model for proton transport in liquid imidazole.

Hanning Chen1, Tianying Yan, Gregory A Voth

  • 1Center for Biophysical Modeling and Simulation, Department of Chemistry, University of Utah, 315 South 1400 East, Room 2020, Salt Lake City, Utah 84112-0850, USA.

The Journal of Physical Chemistry. A
|March 12, 2009
PubMed
Summary

A new multistate empirical valence bond (MS-EVB) model simulates proton transport in liquid imidazole. Charge delocalization enhances proton diffusion by 40%, with solvation shell reorientation being the rate-limiting step.

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Area of Science:

  • Computational Chemistry
  • Physical Chemistry
  • Materials Science

Background:

  • Proton transport is crucial in various chemical and biological processes.
  • Liquid imidazole is a key medium for proton transfer.
  • Accurate simulation of proton dynamics requires advanced modeling techniques.

Purpose of the Study:

  • To develop and validate a multistate empirical valence bond (MS-EVB) model for simulating proton transport in liquid imidazole.
  • To investigate the mechanisms of proton transfer, including charge delocalization and solvation effects.
  • To determine key factors influencing the rate of proton diffusion.

Main Methods:

  • Development of a multistate empirical valence bond (MS-EVB) model.
  • Parameterization using ab initio calculations of proton shuttling potential energy surface (PES).
  • Molecular dynamics simulations of liquid imidazole at 393 K using the generalized Amber force field (GAFF).

Main Results:

  • The MS-EVB model successfully simulates proton transport in liquid imidazole.
  • Simulated proton diffusion coefficient (0.20 A(2)/ps) and Grotthuss hopping rate (1/36 ps(-1)) agree well with experimental data.
  • Charge delocalization enhances proton diffusion by approximately 40% via Grotthuss shuttling.
  • The first solvation shell of imidazolium ions is ordered, while the second is disordered, suggesting reorientation is rate-limiting.

Conclusions:

  • The developed MS-EVB model provides an accurate description of proton transport in liquid imidazole.
  • Charge delocalization and solvation shell dynamics play significant roles in proton diffusion.
  • Reorientation of imidazole rings in the second solvation shell is identified as the rate-limiting step for proton transfer.