Convective term and Virial term in Green Kubo

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1

Dear all,

To calculate the thermal conductivity of the nanofluid system (Cu and water in my case), the heat current term in Green Kubo is divided into Convective and virial term. I am unable to determine the individual contribution of both the terms towards the total thermal conductivity. As far I know for a gas based system the convective term should be bigger than the virial term and for liquid based nanofluid the virial term dominates. But how much they are individually contributing towards the total thermal conductivity that is a bit difficulty to me in the LAMMPS? What variation do I have to made in the Green Kubo code to get the same? Any kind of help is appreciated.

Best,
Zeeshan Ahmed

2

For LAMMPS I presume you are asking about the compute heat/flux

command. It takes 3 additional compute IDs as arguments

for the ke/atom, pe/atom, stress/atom. The compute stress/atom

has options to include/exclude a kinetic energy term. You

effectively turn off any of these 3 contributions to the heal/flux

compute by defining the 3 computes with a group that is empty,

so that each atom has a value of 0.0.

Not sure if that can segragate the convective vs virial term. You’ll

need to look at the formulas.

Steve