Metadata-Version: 2.1
Name: mljr
Version: 0.51
Summary: Modified Lydersen-Joback-Reid method
Home-page: https://github.com/orlandoacevedo/mLJR
Author: Orlando Acevedo
Author-email: orlando.acevedo@miami.edu
Maintainer: Xiang Zhong
Maintainer-email: xxz385@miami.edu
License: MIT
Description: ### 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
        ```
        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 Glycerol](images/CCG.png)
        
        
        **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." **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. Data* **2015**, *60*, 1844−1854. [Link](https://pubs.acs.org/doi/abs/10.1021/acs.jced.5b00046)
        
        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](https://pubs.acs.org/doi/10.1021/ie800763x)
        
        #### About
        **Contributing 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 and [Orlando Acevedo](http://www.acevedoresearch.com), University of Miami
        
        
        
Keywords: Modified Lydersen-Joback-Reid method
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: Environment :: Console
Classifier: Intended Audience :: Developers
Classifier: Topic :: Software Development :: Build Tools
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.5
Description-Content-Type: text/markdown
