Question

A).Typical sets of Lennard-Jones parameters for argon and krypton are \sigmaAr = 3.41oA, \sigma \epsilonAr/kB =119.8 K and \sigmaKr = 3.38oA, \epsilonKr/kB=164.0K [19]. Molar masses are 40 g/mol and 83.8 g/mol for Ar and Kr, respectively. 1) At the reduced temperature T*=2.0, what is the temperature in kelvin of argon and krypton. 2) A typical time step for MD is \Deltat*=0.001. what is this in SI units for argon and krypton. 3) If we simulate argon at T=278 K and density \rho=2000Kg/m3 with a Lennard-Jones potential for which conditions of krypton can we use the same data. If we assume ideal gas behavior, compute the pressure in reduced and normal units. 4) List the main reasons to use reduced units. B). sentences outline a general approach to reduced unit conversion to use sfter the units for at least three basic quantities have been defined!

Answer 1