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Related Experiment Videos

Radial distribution function of freely jointed hard-sphere chains in the solid phase.

T W Cochran1, Y C Chiew

  • 1Department of Chemical and Biochemical Engineering, Rutgers University, Piscataway, New Jersey 08854, USA. cochrant@comcast.net

The Journal of Chemical Physics
|February 25, 2006
PubMed
Summary

Monte Carlo simulations generated the radial distribution function for hard-sphere chains. This data enabled an accurate analytical expression for the disordered solid phase, aiding molecular thermodynamics.

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Area of Science:

  • Thermodynamics and Statistical Mechanics
  • Computational Chemistry

Background:

  • Understanding the solid phase of matter is crucial for molecular thermodynamics.
  • Freely jointed tangent-bonded hard-sphere chains are a fundamental model system.

Purpose of the Study:

  • To generate accurate radial distribution functions for hard-sphere chains in the disordered solid phase.
  • To develop an analytical expression for these functions across a wide density range.

Main Methods:

  • Utilizing Monte Carlo simulation techniques.
  • Analyzing chain lengths of three, four, six, and eight segments.

Main Results:

  • Successfully generated radial distribution functions for the specified chain lengths.

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  • Developed an accurate analytical expression covering densities from solidification to a packing fraction of 0.71.

    • Conclusions:

    • The derived analytical expression provides a valuable tool for studying the solid phase.
    • This work facilitates advancements in molecular thermodynamic treatments, particularly for perturbed chain theories.