about temperatureProfile in NonEquilibriumMomentumExchange Methods

[hydro]

Hi,I found "NonEquilibriumMomentumExchange Methods"
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.nonequilibriummomentumexchange.html
one of methods is "temperatureProfile()" .
so, how can i to use it? Is there a example?

[Julian Schneider]

This method essentially does the same as the "Temperature Profile" analysis in the MDAnalyzer tool. So if you set up your momentum-exchange-hook as

Code

momentum_exchange_hook = NonEquilibriumMomentumExchange(
    configuration=bulk_configuration,
    exchange_interval=100,
    heat_source='right',
    heat_sink='left',
    update_profile_interval=20,
    profile_resolution=2.0*Ang
)

To activate the calculation of the temperature profile make sure that the update_profile_interval is larger than zero, as this value determines how often the temperature profile is sampled. Via the parameter profile_resolution the bin width of the temperature profile can be set. Then, after the simulation has finished, you can query the temperature profile via

Code

(z_values, t_profile) = momentum_exchange_hook.temperatureProfile()

It will give you two PhysicalQuantity arrays z_values and t_profile, which you for example can plot it using pylab

Code

import pylab

pylab.plot(z_values.inUnitsOf(Ang), t_profile.inUnitsOf(Kelvin))
pylab.show()

or process the data in any other way you want. However, I would recommend to use the corresponding feature in the MDAnalyzer, as this allows you to specify a start time which makes it easier to check for convergence of the profile.

[Anders Blom]

See http://quantumwise.com/publications/tutorials/item/834-calculating-interfacial-thermal-conductance-using-molecular-dynamics for a lot of nice details

[hydro]

This method essentially does the same as the "Temperature Profile" analysis in the MDAnalyzer tool. So if you set up your momentum-exchange-hook as

Code

momentum_exchange_hook = NonEquilibriumMomentumExchange(
    configuration=bulk_configuration,
    exchange_interval=100,
    heat_source='right',
    heat_sink='left',
    update_profile_interval=20,
    profile_resolution=2.0*Ang
)

To activate the calculation of the temperature profile make sure that the update_profile_interval is larger than zero, as this value determines how often the temperature profile is sampled. Via the parameter profile_resolution the bin width of the temperature profile can be set. Then, after the simulation has finished, you can query the temperature profile via

Code

(z_values, t_profile) = momentum_exchange_hook.temperatureProfile()

It will give you two PhysicalQuantity arrays z_values and t_profile, which you for example can plot it using pylab

Code

import pylab

pylab.plot(z_values.inUnitsOf(Ang), t_profile.inUnitsOf(Kelvin))
pylab.show()

or process the data in any other way you want. However, I would recommend to use the corresponding feature in the MDAnalyzer, as this allows you to specify a start time which makes it easier to check for convergence of the profile.

I will try it, thanks a lot

[hydro]

See http://quantumwise.com/publications/tutorials/item/834-calculating-interfacial-thermal-conductance-using-molecular-dynamics for a lot of nice details

Thank you!