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Quantitative and Qualitative Examination of Particle-particle Interactions Using Colloidal Probe Nanoscopy

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Published on: July 18, 2014

Reversible Interacting-Particle Reaction Dynamics.

Christoph Fröhner¹, Frank Noé¹

¹Fachbereich Mathematik und Informatik , Freie Universität Berlin , Arnimallee 6 , 14195 Berlin , Germany.

The Journal of Physical Chemistry. B

|August 21, 2018

Summary

This study introduces interacting-particle reaction dynamics with detailed balance (iPRD-DB) for accurate simulations of chemical reactions. iPRD-DB ensures correct thermodynamics and kinetics across all concentrations, crucial for complex systems.

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Area of Science:

Computational chemistry and physics
Biophysics and chemical kinetics

Background:

Interacting-particle reaction dynamics (iPRD) models particle interactions and reactions.
Simulating complex reactive systems requires computationally efficient and statistically correct methods.
Challenges exist in evolving dynamical equations for systems with both interactions and reactions.

Purpose of the Study:

To derive microscopic simulation parameters for reversible reactions in the dilute limit.
To introduce a Monte Carlo algorithm ensuring detailed balance in iPRD simulations.
To guarantee correct thermodynamics and kinetics in simulations across all concentrations.

Main Methods:

Derivation of iPRD simulation parameters for equilibrium constant and dissociation rate.
Development of a Monte Carlo algorithm (iPRD-DB) to enforce detailed balance.
Validation of iPRD-DB in dilute and dense particle systems.

Main Results:

Expressions for microscopic iPRD parameters were derived for dilute systems.
The iPRD-DB algorithm ensures detailed balance, maintaining correct thermodynamics and kinetics.
Detailed balance was shown to be essential for physically realistic solutions in dense systems.

Conclusions:

iPRD-DB provides a statistically correct and computationally efficient method for simulating reactive systems.
The algorithm guarantees accurate thermodynamic and kinetic properties at all particle concentrations.
iPRD-DB, implemented in ReaDDy 2, is crucial for realistic simulations of dense particle systems.