Diffusion Coefficient
Description
This function calculates the diffusion coefficient of a specific component based on the Einstein relation. By default, the analysis is performed on all three spatial dimensions, although it can be limited to certain dimensions if desired.
In case the system contains more than one phase, and one is interested in computing the diffusion coefficient only in a single phase, for example in the case of some additives migration within a polymer matrix at the interface with a liquid, it is possible to define a specific molecular environment to limit the analysis (useful in the context of the design of bio-packaging). In that case, the analysis will be limited to the frames in which the component is within the phase corresponding to the defined molecular environment. If the system is single phase, no molecular environment should be specified (keep it as "empty"), and all the frames of the simulation will be used for the analysis.
Latest version
Allowed number of parents: 1
| Parameter | Description | Value type | Value restrictions | Default value | Units |
|---|---|---|---|---|---|
Component name |
Name of the component whose diffusion coefficient is being studied |
selector |
component types |
N/A |
N/A |
Molecular environment |
Name of the component of the system that acts as diffusion environment of interest. Only needed for multi-phase systems. |
selector |
component types |
N/A |
N/A |
Diffusion dimensions to analyze |
Indicate the dimensions along which the diffusion shall be analyzed. The most common case would be full 3-dimensional diffusion. |
boolean |
True, False |
[True, True,True] |
N/A |