This program calculates critical temperatures necessary to estimate surface tensions of either pure solvents or binary mixtures at elevated temperatures using a modified Lydersen-Joback-Reid Method.
git clone git://github.com/orlandoacevedo/mLJR.git
Or
Download zip file
pip install mljr
Or
python[3] setup.py install
Note: Script mljr.py is a standalone file, which can be used for updates or modifications.
For helpful information, use
mljr
or
mljr -h
usage: mljr [-h] [-v] [-f FILE] [-s] [-t] [--CCl] [--CCG] [-g] [-o] [-e] [-x CALC [CALC ...]]
Critical Properties Calculation
Optional arguments:
-h, --help show this help message and exit
-v, --version show program's version number and exit
-f FILE, --file FILE Input file path
-s, --sample Template shows on screen (default)
-t, --template Template writes into a file
--CCl Template molecule, Choline Chloride <purity> (default)
--CCG Template molecule, Choline Chloride Glycerol <mixture>
-g, --avail-group-name
Available Group Names <include nick names>
-o, --output Append results to input file (default False)
-e, --examples Show command line examples
-x CALC [CALC ...], --calc CALC [CALC ...]
If only one input, it will be thought as T, the density
value will be calculated, if it has three inputs,
which has to be input in a sequence (T-ref, Q-ref, T),
then both density and surface tension will be
calculated, if else, wrong
Free formats. Char < # > is used for comments
Note: keyword < name > will be ignored
Note: keyword < M > is precendent of < S >, they both are used to get molecular weight
Note: keyword < S > structrue in a format: (atomType & number) separated by "-" OR blank space
Note: Case-insensitive, number of "-" or spaces or quotes does not matter
- Example 1: C2H3O4N5
- Example 2: C2 - H3 - O4 - N5
- Example 3: C2 H3 O4 N5
- Example 4: C2 H3 - O4 - N5
Choline Chloride
type : purity
name : Choline Chloride
m : 139.62
s : C5H14NO Cl
mark : no-ring
-CH3 : 3
-CH2- : 2
-OH : 1
>N- : 1
-Cl : 1
Choline Chloride Glycerol
type : mixture
name : Choline Chloride Glycerol
ratio : 1:2
m1 : 139.62
s1 : C5H14NO Cl
m2 : 92.09
s2 : C3H8O3
t-ref : 298.15
q-ref : 56.0
t : 425
mark : no-ring-1
-CH3 : 3
-CH2- : 2
-OH : 1
>N- : 1
-Cl : 1
mark : no-ring-2
-CH2- : 2
-OH : 3
>CH- : 1
For more information
mljr -e
OR,
Please have a look on samples folder
Zhong, X.; Velez, C.; Acevedo, O. "Partial Charges Optimized by Genetic Algorithms for Deep Eutectic Solvent Simulations" J. Chem. Theory Comput., 2021, 17, (in press). doi:10.1021/acs.jctc.1c00047
Mirza, N.R.; Nicholas, N.J; Wu, Y.; Kentish, S.; Stevens, G.W. "Estimation of Normal Boiling Temperatures, Critical Properties, and Acentric Factors of Deep Eutectic Solvents." J. Chem. Eng. Data 2015, 60, 1844−1854. Link
Valderrama, J.O.; Reátegui, A.; Sanga, W.W. "Thermodynamic Consistency Test of Vapor−Liquid Equilibrium Data for Mixtures Containing Ionic Liquids." Ind. Eng. Chem. Res., 2008, 47, 8416-8422. Link
Contributing Authors: Xiang Zhong and Orlando Acevedo*
Funding: Gratitude is expressed to the National Science Foundation (CHE-1562205) for funding this project.
Software License: mLJR. Copyright (C) 2021 Xiang Zhong and Orlando Acevedo, University of Miami