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Related Experiment Videos

Thermodynamic properties of solid CH(4).

S M Ma1, H Eyring

  • 1Department of Chemistry, University of Utah, Salt Lake City, Utah 84112.

Proceedings of the National Academy of Sciences of the United States of America
|June 1, 1979
PubMed
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A new model using liquid structure calculations accurately predicts thermodynamic properties of solid ethylene (C2H4), including entropy and specific heat, across a wide temperature range.

Area of Science:

  • Physical Chemistry
  • Materials Science
  • Thermodynamics

Background:

  • Understanding the thermodynamic properties of solid materials is crucial for predicting their behavior under various conditions.
  • Ethylene (C2H4) is a fundamental molecule with applications in polymer science and chemical synthesis, necessitating accurate property data.

Purpose of the Study:

  • To calculate the thermodynamic properties of solid ethylene (C2H4) using a novel approach based on liquid structure calculations.
  • To evaluate the model's accuracy in predicting phase transitions and key thermodynamic parameters.

Main Methods:

  • Employed the significant structures procedure, typically used for liquids, to model solid C2H4.
  • Incorporated two degeneracy terms to account for behavior near phase transitions.

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  • Calculated thermodynamic properties including entropy, specific heat, compressibility, and thermal expansion coefficients.

    • Main Results:

    • The model demonstrated good agreement with experimental data for entropy and specific heat from low temperatures up to the melting point.
    • Calculations for compressibility and thermal expansion coefficients showed less satisfactory agreement with experimental values.
    • The model effectively captured the phase transitions occurring in solid ethylene.

    Conclusions:

    • The significant structures procedure, adapted from liquid state calculations, provides a surprisingly effective method for modeling solid-state phase transitions.
    • While accurate for some properties, further refinement may be needed for precise prediction of compressibility and thermal expansion in solid C2H4.