1549380323-Statistical Mechanics Theory and Molecular Simulation

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Hamiltonian formulation 23

Another fundamental property of Hamilton’s equations is known asthe condi-
tion ofphase space incompressibility. To understand this condition, consider writing
Hamilton’s equations directly in terms of the phase space vector as


̇x =η(x), (1.6.23)

whereη(x) is a vector function of the phase space vector x. Since


x = (q 1 ,...,q 3 N,p 1 ,...,p 3 N),

it follows that


η(x) =

(


∂H


∂p 1

,...,


∂H


∂p 3 N

,−


∂H


∂q 1

,...,−


∂H


∂q 3 N

)


. (1.6.24)


Eqn. (1.6.23) illustrates the fact that the general phase space “velocity” ̇x is a function
of x, suggesting that motion in phase space described by eqn. (1.6.23) can be regarded
as a kind of “flow field” as in hydrodynamics, where the flow pattern of a fluid is
described by a velocity fieldv(r). Thus, at each point in phase space, there will be a
velocity vector ̇x(x) equal toη(x). In hydrodynamics, the condition forincompressible
flow is that there be no sources or sinks in the flow, which means thatthe flow field is
divergence free:∇·v(r) = 0. In phase space flow, the analogous condition is∇x· ̇x(x) =
0, where∇x=∂/∂x is the phase space gradient operator. Hamilton’s equations of
motion guarantee that the incompressibility condition in phase spaceis satisfied. To
see this, consider the compressibility in generalized coordinates


∇x· ̇x =

∑^3 N


α=1

[


∂p ̇α
∂pα

+


∂q ̇α
∂qα

]


=


∑^3 N


α=1

[




∂pα

∂H


∂qα

+



∂qα

∂H


∂pα

]


=


∑^3 N


α=1

[



∂^2 H


∂pα∂qα

+


∂^2 H


∂qα∂pα

]


= 0, (1.6.25)


where the second line follows from Hamilton’s equations of motion.
One final important property of Hamilton’s equations that merits comment is the
so-calledsymplectic structureof the equations of motion. Given the form of the vector
function,η(x), introduced above, it follows that Hamilton’s equations can be recast as


̇x = M

∂H


∂x

, (1.6.26)


where M is a matrix expressible in block form as


M =

(


0 I


−I 0


)


, (1.6.27)


where 0 andIare the 3N× 3 N zero and identity matrices, respectively. Dynami-
cal systems expressible in the form of eqn. (1.6.26) are said to possess a symplectic

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