A Monte Carlo computer simulation of the thermodynamic properties of solid N2

✍ Scribed by Trevor G. Gibbons; Michael L. Klein

• Publisher: Elsevier Science
• Year: 1974
• Tongue: English
• Weight: 401 KB
• Volume: 29
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(74)85145-6

✦ Synopsis

Selected thermodyrkmic

properties of solid Nz z&e investigated.by canying out cIa.ssical Monte Carlo cahfafions for a system of 108 rigid linear molecules initially disposed in the cubic Pa3 structure ami interactir? vi3 M$A.Eunard-Jones pair potentials between their ends. One run was carried out at (7' = 96.4 K, v = 23.6. cm mole ) usi& a (12-6) potential, the other at T= 192.8 5 and the same volume using a (9-6) poten&l. Only the lztter potentid appears to correlate well with recent experimentalpYT data. In both runs the molecules were found to be orient.& tionally disordered.

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i. Ititroduction

For this technique to be applied in a~meaningful fashion we must study the solid at sufficiently high tem-.peratures that classic4 statistical. mechtiics applies. Accordingly, we decided to study First the compressed solid at the ,+ighest temperature for which pVT data are available. Moreover, in this preliminary study we have restricted ourselves to etom-atom potentials.