On the Adequacy of the LJ Potential for Liquid Argon by Means of MD Calculations

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  • On the Adequacy of the LJ Potential for

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Abstract

Computer MD calculations for liquid argon have been made at five states over the number density range 0.01312 Å−3 to 0.02040 Å−3 and the temperature range 93 K to 145 K using the Lennard-Jones (LJ) potential and the Barker-Fisher-Watts (BFW) pair potential with the Axilrod-Teller (AT) three-body interactions; the latter potential being considered to be a more realistic potential for argon. From an essential agreement of various static and dynamic quantities with the BFW–AT results as well as with experimental data, the availability of the LJ potential as an effective potential for liquid argon was clarified. The behaviors of velocity auto-correlation functions at intermediate times for both potential functions, including its long-time behaviors, were also examined extensively.

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