Package: mljr
Modified Lydersen-Joback-Reid MethodThis 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.Downloadgit clone git://github.com/orlandoacevedo/mLJR.gitOrDownload zip fileInstallationpython[3] setup.py installNote:Scriptmljr.pyis a standalone file, which can be used for updates or modifications.UsageFor helpful information, usemljrormljr -husage: 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, wrongExamplesFree formats. Char <#> is used for commentsNote: keyword < name > will be ignoredNote: keyword < M > is precendent of < S >, they both are used to get molecular weightNote: keyword < S > structrue in a format: (atomType & number) separated by "-" OR blank spaceNote: Case-insensitive, number of "-" or spaces or quotes does not matterExample 1:   C2H3O4N5Example 2:   C2 - H3 - O4 - N5Example 3:   C2   H3   O4   N5Example 4:   C2   H3 - O4 - N5Choline Chloridetype  : purity
name  : Choline Chloride
m     : 139.62
s     : C5H14NO Cl
mark  : no-ring
    -CH3    :    3
    -CH2-   :    2
    -OH     :    1
    >N-     :    1
    -Cl     :    1Choline Chloride Glyceroltype  : 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-    :    1For more informationmljr -eOR,Please have a look onsamplesfolderReferencesZhong, X.; Velez, C.; Acevedo, O. "Partial Charges Optimized by Genetic Algorithms for Deep Eutectic Solvent Simulations."2021(in preparation for submission).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. Data2015,60, 1844−1854.LinkValderrama, 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.LinkAboutContributing Authors: Xiang Zhong and Orlando Acevedo*Funding: Gratitude is expressed to the National Science Foundation for funding the project.Software License:
mLJR.
Copyright (C) 2021 Xiang Zhong andOrlando Acevedo, University of Miami