/saftvrmie

SAFT-VR Mie equation of state implementation for perturbation terms calculation

Primary LanguagePython

SAFT-VR Mie

About this project

This repository centralizes the code used to compute perturbation thermos from the SAFT-VR Mie equation of state, this work is related to my master's of science dissertation, additional information can be found on:

Important: This code implements only the calculation of the perturbation terms ($\tilde{a}_1$, $\tilde{a}_2$) of the SAFT-VR Mie correspondent to equations 34 and 36 of the reference paper.

Running the program

After clonin the repository, the first step is to install the SAFTVRMie library with. First, cd into the project folder and run:

$ pip install .

For running a simulation, it is necessary to execute:

$ python <path_to_project>/scripts/run_simulation.py <path_to_input_file>.yaml

Where <path_to_input_file>.yaml is the appropriate input file in .yaml extension.

The .yml file follows this structure:

segment_diameter: 3.7412
potential_depth: 153.36
repulsive_exponent: 12.650
attractive_exponent: 6
ms: 1
molar_mass: 16.04

temperature: 600

density: 100
output_filename: c1

Where the parameters are:

  • Mie potential parameters:
    • Segment diameter ($\sigma$) corresponding to the particle diameter in $\mathring{A}$
    • Potential depth ($\varepsilon) which is the potential depth
    • Repulsive exponent ($\lambda_r$) and attractive exponent ($\lambda_a$): the exponents for the Mie potential
  • SAFT parameters:
    • Number of particles per chain ($m_s$)
  • Molar mass in g/mol
  • Temperature in K
  • Density in kg/m³

References

  1. Lafitte T, Apostolakou A, Avendaño C, Galindo A, Adjiman CS, Müller EA, Jackson G. Accurate statistical associating fluid theory for chain molecules formed from Mie segments. J Chem Phys. 2013 Oct 21;139(15):154504. doi: 10.1063/1.4819786. PMID: 24160524.