Dear Maosheng,

The number of moles used to calculate any per mol quantity is simply 1/N_A

where N_A = Avogadro’s number.

Te conversion factor does not depend on the actual no. of atoms (moles) in the system.

Best,

Mario

Dear Maosheng,

The number of moles used to calculate any per mol quantity is simply 1/N_A

where N_A = Avogadro’s number.

Te conversion factor does not depend on the actual no. of atoms (moles) in the system.

Best,

Mario

Dear Mario，

Thank you for your letters. I know what you say. But when we calculate the kappa, we need know the heat flux. For the units：real, the thremal quantity: heat_swap, its units is Kcal/mol, for example, the heat_swap I get is:

#TimeStep f_heat_swap

200000 15545.4

300000 46405.2

400000 77496

500000 108924

600000 140580

for Total_Time_Elapsed 600000*dt, heat_swap is 140580Kcal/mol=140580*4186/6.02e23 **J/atom**.(Avogadro’s number=6.02e23 )

In the “Thermal conductivity= (heat flux/2/Total_Time_Elapsed)/ Temperature Slope/Cross Section”, I think the heat flux is different from heat_swap .Am I right?

Please help me verify whether it is right. Any comments will be highly appreciated.

Best

Maosheng

Dear Maosheng,

The units of heat_swap, after multiplication of conversion factors,

is J and not J/atom.

As described below, the total kinetic energy transferred by these swaps is computed by the fix and can be output. Dividing this quantity by time and the cross-sectional area of the simulation box yields a heat flux. The ratio of heat flux to the slope of the temperature profile is the thermal conductivity of the fluid, in appopriate units. See the Muller-Plathe paper for details.

Best,

Mario

2010/11/15 maosheng chai <ms8759144@…24…>

Dear Mario，

Thank you for your response. That means the result I get multiply conversion factors (kCal2J = 4186.0/6.02214e23) is OK !

Best,

Maosheng

在 2010年11月15日 下午5:04，Mario Pinto <mariocpinto@…24…>