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Phase separation in H2O:N2 mixture: molecular dynamics simulations using atomistic force fields.

Amitesh Maiti1, Richard H Gee, Sorin Bastea

  • 1Lawrence Livermore National Laboratory, University of California, California 94551, USA. maiti2@llnl.gov

The Journal of Chemical Physics
|February 9, 2007
PubMed
Summary
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This study uses atomistic simulations to accurately model the equations of state for nitrogen (N2) and water (H2O) detonation products. It also investigates their mixture behavior, confirming phase separation predictions and guiding chemical kinetic models.

Area of Science:

  • Computational chemistry
  • Materials science
  • Chemical engineering

Background:

  • High explosive detonation products like N2 and H2O require accurate thermodynamic models.
  • Understanding their behavior under extreme conditions is crucial for safety and performance.

Purpose of the Study:

  • To develop and validate an atomistic force field for N2 and H2O.
  • To investigate the equations of state (EOS) and phase behavior of N2 and H2O mixtures.

Main Methods:

  • Utilized a class II atomistic force field with Lennard-Jones 6-9 interactions.
  • Employed a sixth-order parameter-mixing scheme for H2O:N2 mixtures.
  • Simulated systems across temperatures of 700-2500 K and pressures of 0.1-10 GPa.

Main Results:

Related Experiment Videos

  • Accurate computation of EOS for N2 and H2O over the specified ranges.
  • Precise prediction of the mixing-demixing phase boundary, aligning with experimental data.
  • Observed deviations in mixing free energy from ideal mixing predictions.

Conclusions:

  • The developed force field accurately describes N2 and H2O properties and mixture behavior.
  • Simulation results provide valuable data for refining chemical kinetic models.
  • This work enhances understanding of detonation product thermodynamics and phase transitions.