Monte-Carlo Simulation of Nitrogen

نویسنده

  • S. Romano
چکیده

The subject of the present paper is computer simulation of a-solid and liquid nitrogen, using a Lennard-Jones atom-atom potential and the isothermal-isobaric Monte-Carlo method. Two sets of calculations were performed, both at the same pressure (1 atm) and temperatures (a-solid at 25 and 35.6 K, liquid at 63.15 and 77.35 K). In the first set the molecules are assumed to be rigid, whereas in the second they are allowed to vibrate; the molecular vibration is treated classically and assumed to be harmonic. Comparison are mode between the two models and with experiment.

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تاریخ انتشار 2013