Thermal Conductivity Viewer Panel
Plot the results of a thermal conductivity calculation, perform fitting to obtain a temperature gradient value, and calculate the thermal conductivity.
To display this panel: click the Tasks button and browse to Materials → Classical Mechanics → Thermal Conductivity → Thermal Conductivity Results
To open this panel from the entry group for the results of a job
.
The following licenses are required to use this panel: MS Maestro, MS Transport
- Features
- Additional Resources
Thermal Conductivity Viewer Panel Features
- Load from Workspace button
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Load the data associated with the structure in the Workspace, which must be the output structure from a job run from the Thermal Conductivity Calculation Panel.
- Summary tab
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This tab displays the value of various properties in noneditable text boxes, obtained from the simulation parameters, results, and from the fitting of the temperature vs. length data from the reverse nonequilibrium molecular dynamics (RNEMD) simulations.
- System Information section
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For the loaded structure, this section provides the number of atoms (Atom #), number of molecules or repeat units (Molecule #), Total Weight in atomic mass units, and Total Charge.
- Temperature gradient direction text
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Displays the direction of the temperature gradient along the a, b, or c vectors of the simulation box as set in the Thermal Conductivity Calculation Panel. Noneditable.
- Number of bins text
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Displays the number of bins used to calculate the local temperature during the simulation as set in the Thermal Conductivity Calculation Panel. This value corresponds to the number of data points in the Temperature Gradient tab. Noneditable.
- Bin width text
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Displays the width of each of the bins, in angstroms. The bin width is calculated by dividing the cell length in the direction of the temperature gradient by the number of bins. A bin width of approximately 9 angstroms is recommended. Too small of a bin width can cause temperature fluctuations. Noneditable.
- Cross-section area text
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Displays the cross-sectional area in Å2. Noneditable.
- Thermal conductivity text
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Displays the thermal conductivity as calculated from the temperature gradient determined in the Temperature Gradient tab, in milli-W/mK. The value of thermal conductivity changes as the temperature gradient determined from fitting the temperature vs. length data from the RNEMD simulations changes. Noneditable.
- Correction factor for frozen phonon text
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Displays the correction factor calculated for frozen phonons. Only present if the correction for frozen phonons option was selected. Noneditable.
- Corrected thermal conductivity text
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Displays the corrected thermal conductivity, in milli-W/mK, as calculated using the Thermal conductivity and Correction factor for frozen phonon reported above. Only present if the correction for frozen phonons option was selected. Noneditable.
- Temperature Gradient tab
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Plots the temperature gradient in the system. The fit of the temperature vs. length data to obtain the temperature gradient can be adjusted.
- Plot toolbar
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The toolbar has tools for manipulating the plot and for saving images. The buttons that are common to all plot toolbars are described in the Plot Toolbar topic.
- Plot area
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This area displays the plot of the temperature, in Kelvin, against the length of the cell, in angstroms, in the specified direction of temperature gradient, and displays the fit that is used to determine the temperature gradient and thereby the thermal conductivity.
The points used for the fits are indicated by the two colored regions: green and blue. These two regions establish the temperature gradient. You can drag the boundaries of these regions to change the sets of points included in each fit. The data for the fits are updated in the panel when you make the changes.
The fits in the colored regions are expected to be linear. If needed, adjust the boundaries of the blue and green colored regions to include only the linear regions of the plot. If no linear region is found, then the simulation has not yet reached steady state and either the simulation time should be increased or the number of swaps and swap frequency parameters should be tuned.
- Temperature gradient text
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Displays the temperature gradient as calculated from the fit of temperature vs cell length in Kelvin per angstrom. Noneditable.
- Thermal conductivity text
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Displays the thermal conductivity as calculated from the temperature gradient determined in the Temperature Gradient tab, in milli-W/mK. The value of thermal conductivity changes as the temperature gradient determined from fitting the temperature vs. length data from the RNEMD simulations changes. Only present if the correction for frozen phonons option was not selected. Noneditable.
- Corrected thermal conductivity text
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Displays the corrected thermal conductivity, in milli-W/mK, as calculated from the temperature gradient determined in the Temperature Gradient tab and the Correction factor for frozen phonon reported in the Summary tab. The value of thermal conductivity changes as the temperature gradient determined from fitting the temperature vs. length data from the RNEMD simulations changes. Only present if the correction for frozen phonons option was selected. Noneditable.
- Convergence tab
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Plots the thermal conductivity as a function of simulation time.
- Plot toolbar
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The toolbar has tools for manipulating the plot and for saving images. The buttons that are common to all plot toolbars are described in the Plot Toolbar topic.
- Plot area
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This area displays the thermal conductivity in milli-W/mK as determined in the Temperature Gradient tab as a function of simulation time in ps. If the correction for frozen phonons option was selected, then the corrected thermal conductivity is used for the y-axis.
It can be useful to check the simulation time at which the thermal conductivity value converges.
- Status bar
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to reset the panel to its default settings and clear any data from the panel.If you can submit a job from the panel, the status bar displays information about the current job settings and status for the panel. The settings include the job name, task name and task settings (if any), number of subjobs (if any) and the host name and job incorporation setting. The job status can include messages about job start, job completion and incorporation.
The status bar also contains the Help button
, which opens an option menu with choices to open the help topic for the panel (Documentation), launch Maestro Assistant, or if available, choose from an option menu of Tutorials. If the panel is used by one or more tutorials, hover over the Tutorials option to display a list of tutorials. Choosing a tutorial opens the tutorial topic.