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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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Modeling Proton Dissociation and Transfer Using Dissipative Particle Dynamics Simulation.

Ming-Tsung Lee1, Aleksey Vishnyakov1, Alexander V Neimark1

  • 1Department of Chemical and Biochemical Engineering, Rutgers, The State University of New Jersey , 98 Brett Road, Piscataway, New Jersey 08854-8058, United States.

Journal of Chemical Theory and Computation
|November 18, 2015
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Summary
This summary is machine-generated.

We developed a coarse-grained model for dissipative particle dynamics simulations to accurately simulate proton mobility in aqueous solutions. This model mimics the Grotthuss mechanism, enabling precise calculations of proton diffusion and dissociation.

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Area of Science:

  • Computational chemistry
  • Physical chemistry
  • Materials science

Background:

  • Simulating proton dynamics in solutions is crucial for understanding various chemical and biological processes.
  • Existing models often struggle to capture the complex behavior of proton transport, particularly the Grotthuss mechanism.

Purpose of the Study:

  • To introduce a novel coarse-grained model for dissipative particle dynamics (DPD) simulations of dissociated protons in aqueous solutions.
  • To accurately represent proton mobility and reaction equilibria using this new model.

Main Methods:

  • The model employs standard short-range repulsion and smeared charge electrostatic potentials for solution components.
  • Protons are modeled as charged beads forming dissociable bonds with proton receptor beads (e.g., water) via Morse potentials.
  • The Grotthuss diffusion mechanism is mimicked by proton 'hopping' between bases through an intermediate complex.

Main Results:

  • The model successfully reproduces experimental data for proton self-diffusion coefficients and hopping frequencies.
  • Quantitative agreement was achieved for the degree of dissociation of benzenesulfonic acid.
  • Adjustable Morse potential parameters allow control over hopping frequency and reaction equilibria.

Conclusions:

  • The proposed coarse-grained DPD model provides a computationally efficient and accurate method for simulating proton dynamics in aqueous solutions.
  • This model is applicable to studying proton mobility and reaction equilibria in various chemical systems.
  • The model's ability to mimic the Grotthuss mechanism offers new possibilities for molecular simulations of proton transfer.