hw8 - Homework 8 PHZ 5156 Due Thursday December 3 2009...

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Homework 8 PHZ 5156 Due Thursday, December 3, 2009 Molecular dynamics of Lennard-Jones liquid To understand the properties of solids and liquids, it is common to use atomic-scale models. One approach for understanding the equilibrium properties is molecular dynamics simulation. This topic is treated in Chapter 9 in Giordano. The advantage of this approach becomes evident in practice, where thermodynamic properties can be readily obtained for a complex system that is not easily treated with theoretical approaches. Perhaps the simplest model we can imagine for molecular dynamics simulation is given by the Lennard-Jones (one person!) potential, V ( r ) = 4 ± ± ² σ r ³ 12 - ² σ r ³ 6 ´ This potential describes the relatively weak interactions between noble gas atoms (e.g. He, Ne, Ar, Kr). The choice of the two parameters σ and ± sets the appropriate scale and approximately identifies the potential with a particular element. For ex- ample, Ar is best modeled with σ = 3 . 4 ˚ A and ± k B = 120 K . A plot of the potential in
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hw8 - Homework 8 PHZ 5156 Due Thursday December 3 2009...

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