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Coalescence of fluid droplets is complex, involving multiple forces. Molecular dynamics simulations show droplet merging probability follows a Poisson distribution, aiding fluid mechanics and chemical engineering simulations.

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Area of Science:

  • Fluid dynamics
  • Physical chemistry
  • Chemical engineering

Background:

  • Coalescence, the merging of fluid particles, is a complex process driven by hydrodynamic, electrostatic, and physicochemical phenomena across various scales.
  • Understanding droplet coalescence is crucial for processes like solvent extraction, a key aspect of the circular economy.

Purpose of the Study:

  • To investigate the stochastic effects governing liquid bridge formation during droplet coalescence using molecular dynamics simulations.
  • To analyze the coalescence of heptane droplets in water, a relevant system for solvent extraction.

Main Methods:

  • Conducted a series of molecular dynamics simulations to model the coalescence of two identical droplets.
  • Analyzed the probability distribution of coalescence events.

Main Results:

  • Confirmed that the probability function for the coalescence of two identical, contacting droplets follows a Poisson distribution.
  • Proposed a criterion for initiating coalescence based on nucleation theory.

Conclusions:

  • Provided a comprehensive description of the stochastic initiation of droplet coalescence.
  • The findings offer new perspectives for simulating coalescence in continuous fluid mechanics and chemical engineering approaches.
  • The methodology is adaptable to various systems, including droplets of different sizes/compositions and gas-liquid interfaces.