CED and solubility parameter

Author: Stephen Todd

Description

A script to calculate the Cohesive Energy Density from a trajectory outputted from an Amorphous Cell construct calculation. It has an NPT density equilibration cycle and an NVT equilibration and production run. The calculation has several steps:

1. Read in the trajectory and split out the frames
2. Read in a frame and run some NPT equilibration dynamics at a specific pressure
3. Repeat step 2 using a restart until the density of the system has equilibrated. The density check uses a simple difference from the average approach for each restarted cycle. If the density does not equilibrate within a certain number of restarts, stop and go back to step 2 on the next frame.
4. Rescale lattice parameters for the final equilibrated structure to the average density of the last equilibration cycle.
5. Run an NVT equilibration cycle followed by an NVT production cycle
6. Calculate the CED and Solubility Parameter and store them in summary study tables.

The main output is two study tables, each containing the CED and solubility parameter data. Sub-folders are used to store the trajectories from the equilibration and production runs.

Modules: Materials Visualizer, Forcite Plus

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