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Equations of Motion

The equations of motion used to generate the flux-statted   dynamics in general will be of the form

 

The intermolecular forces are given by . In these equations, and are computed by a Nosé-Hoover feedback   mechanism to keep the flux J, and the temperature

fluctuating about fixed mean values and . Specifically, we have and The phase variables and are are chosen so that

For example, in the case of constant colour current dynamics, , where is the charge on the ion, and

. In the case of stress-statted dynamics [Brown and Clarke [1986] , Hood et al. [1987]] , the flux to be kept constant is the xz component of the stress tensor, namely  

 

with and given by and .

Consider an initial ensemble characterized by the distribution function ,

If we assume adiabatic incompressibility of phase space    (AI ), then the Kawasaki expression for the average of an   arbitrary phase variable, B, can be derived [Morriss and Evans [1985]]

 

Here the subscript J denotes that is evolved under constant flux dynamics. The ensemble average is taken with respect to the distribution function .

By differentiating and reintegrating (gif) in the usual way, a transient time correlation function expression for the    nonequilibrium phase average is generated. Thus

 

in the thermodynamic limit, where . Since the   flux-statted propagators do not depend on the average flux , the only dependence on in the above expression is either explicit, or comes in indirectly through . By the chain rule,

. The first derivative can be evaluated by the inverse function theorem

and the second derivative is simply

So

The derivatives of (gif) with respect to can be easily evaluated around , and the first three are:

 

 

 

In comparing these results with Evans and Lynden-Bell [1988], it should be noted that one is interested in computing the phase average of the force required to maintain a steady current. This phase variable is antisymmetric with respect to a reflection in space, whereas J is independent of position, and so all the averages of the form will vanish. Similarly, and all odd moments of J will vanish. The quantity can be evaluated, and is found to be .

Similar simplifications will also apply with the case of planar Couette flow, where one is attempting to deduce the nonlinear    viscosity, defined by

where is the shear stress, and the strain rate associated with it.    Both and J are antisymmetric under a reflection in the x direction in both position and velocity space ), but under a time reversal , is antisymmetric, and J is symmetric. Thus the Burnett coefficients simplify to

where and

with being the infinite frequency shear modulus [Brown and Clarke [1986]] .  



next up previous contents index
Next: Relation between canonical Up: Nonlinear Burnett Coefficients Previous: Nonlinear Burnett Coefficients



Russell Standish
Thu May 18 11:43:52 EST 1995