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Generalized Energy-Conserving Dissipative Particle Dynamics with Reactions.

Martin Lísal1,2, James P Larentzos3, Josep Bonet Avalos4

  • 1Department of Molecular and Mesoscopic Modelling, The Czech Academy of Sciences, Institute of Chemical Process Fundamentals, Prague 165 01, Czech Republic.

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|March 16, 2022
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Summary
This summary is machine-generated.

A new method, generalized energy-conserving dissipative particle dynamics with reactivity (GenDPDE-RX), enables micro- and mesoscale simulation of chemical reactions. It uses many-body force fields for enhanced transferability and scalability in materials science.

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Area of Science:

  • Computational Chemistry and Physics
  • Materials Science
  • Chemical Engineering

Background:

  • Existing dissipative particle dynamics methods lack the capability to simulate chemical reactivity.
  • Many-body force fields offer improved transferability and scalability over pairwise models for complex systems.

Purpose of the Study:

  • To extend the generalized energy-conserving dissipative particle dynamics method to incorporate chemical reactivity (GenDPDE-RX).
  • To enable simulation of chemical reactions at micro- and mesoscales using advanced force fields.

Main Methods:

  • Introduced a coarse-grain reactor construct within particles to model intra-particle reactivity.
  • Utilized extent-of-reaction variables to track reaction mechanisms and kinetics within each particle.
  • Employed density- and temperature-dependent many-body force fields (ideal gas, Lennard-Jones, exponential-6 EOS).

Main Results:

  • Developed and verified the GenDPDE-RX algorithm, equations of motion, and numerical discretization.
  • Demonstrated the method's flexibility through simulations of reversible, irreversible, and multi-step reactions under adiabatic conditions.
  • Validated against theoretical reaction kinetics models.

Conclusions:

  • GenDPDE-RX successfully simulates chemical reactivity at micro- and mesoscales.
  • The method is versatile, applicable to diverse material systems from fluids to solids.
  • The framework allows for future adaptations and extensions for broader applications.