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Calculation of equilibrium entropy differences from non-equilibrium molecular dynamics simulations

✍ Scribed by Baranyai, András; Evans, Denis J.


Book ID
118170516
Publisher
Taylor and Francis Group
Year
1991
Tongue
English
Weight
300 KB
Volume
72
Category
Article
ISSN
0026-8976

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Non-equilibrium molecular dynamics simul
✍ A.D. Simmsons; P.T. Cummings 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 603 KB

We present a non-equilibrium molecular dynamics simulation of 125 methane molecules using a variant of the isokinetic "sllod" algorithm. The shear viscosity, pressure and internal energy of methane in a dense, supercritical fluid state (temperature 285.7 K and mass density 0.288 g/cm3) are calculate