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Determination of Intermolecular Potential Functions From Macroscopic Measurements.

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|December 12, 2019
PubMed
Summary

Transport properties are the most sensitive probes for determining intermolecular potentials. The second virial coefficient is least sensitive, proving useless for the (12, 6) potential between reduced temperatures of 2.0 and 8.0.

Keywords:
Joule-ThomsonPotential functiondiffusion coefficientpotential parameterssecond virialviscosity

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Area of Science:

  • Physical Chemistry
  • Chemical Physics
  • Thermodynamics

Background:

  • Understanding intermolecular potentials is crucial for predicting gas properties.
  • Various physical properties can serve as probes for these potentials.

Purpose of the Study:

  • To compare the sensitivity of different physical properties in probing intermolecular potentials.
  • To evaluate the effectiveness of the (12, 6) potential against others.

Main Methods:

  • Calculated second virial, adiabatic Joule-Thomson, viscosity, and diffusion coefficients.
  • Compared these coefficients for various potentials against the (12, 6) potential.
  • Analyzed property sensitivity as a function of temperature.

Main Results:

  • Transport properties (viscosity and diffusion) showed the highest sensitivity.
  • Adiabatic Joule-Thomson coefficient demonstrated moderate sensitivity.
  • Second virial coefficient exhibited the lowest sensitivity, particularly in the reduced temperature range of 2.0 < T* < 8.0.

Conclusions:

  • Transport properties are superior probes for characterizing intermolecular potentials.
  • The second virial coefficient is unreliable for potential determination within the studied temperature range.
  • The (12, 6) potential's accuracy is best assessed using transport and Joule-Thomson data.