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Structure and thermodynamic properties from molecular dynamics simulations of the polyethylene crystal

✍ Scribed by Emmanuel Duffour; Patrice Malfreyt

Book ID
108366707
Publisher
Elsevier Science
Year
2002
Tongue
English
Weight
394 KB
Volume
43
Category
Article
ISSN
0032-3861

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✍ BjΓΆrn Winkler; Martin T. Dove πŸ“‚ Article πŸ“… 1992 πŸ› Springer-Verlag 🌐 English βš– 954 KB

A molecular dynamics simulation study of MgSiO3 has been performed using a large sample containing 4096 unit cells. Thermodynamic properties have been extracted using a semiclassical approximation to the correct quantum mechanical treatment, using the calculated density of states and the quantum har