TLVMiePredictions
The TLVMie (Transferable Liquid Viscosity Mie) force field and its associated simulation methodology were developed to accurately replicate experimental liquid viscosities of both pure-component and complex mixtures. These are detailed in (10.1016/j.fluid.2022.113522 and 10.1016/j.fluid.2022.113681).
One can reproduce the results of these works by implementing the suggested parameters and running these simulations independently, but to simplify the submission of TLVMie simulation predictions to BYU's FSL supercomputing cluster and the Knotts Simulation Group poise GPU-accelerated cluster, the tlvmie-simulation software package has been developed. This software package allows for turn-key TLVMie viscosity predictions without any required user intervention.
The tlvmie-simulation package can be downloaded here: tlvmie-simulation.tar.gz
Extract the .tar.gz via: tar -xzvf tlvmie-simulation.tar.gz.
NOTE: This package REQUIRES the python package, bokeh (https://pypi.org/project/bokeh/) for generating interactive plots of the resulting viscosity prediction. This can be installed via pip3 install --user bokeh (on FSL, this would need to be preceded by loading the python3 module via module load python/3.8. The python modules provided by FSL may change overtime, after which module load python/3.X would be used.
It should also be noted that this package will only work when submitting jobs on BYU's FSL supercomputing cluster or the Knotts Simulation Group poise GPU-accelerated cluster.
This rest of this section details how to prepare the .sjob files required by the tlvmie-simulation software package, submit the requisite TLVMie simulation and data-processing jobs, and interpret the resulting predictions. Additional discussion follows on how to add more compounds to this package.