Modified Lydersen-Joback-Reid Method

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.

Download

git clone git://github.com/orlandoacevedo/mLJR.git

Or

Download zip file

Installation

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.

Usage

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

Examples

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

References

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

About

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