Commit 83fc801f authored by Devi Sribala Ganapathi's avatar Devi Sribala Ganapathi
Browse files

added data files and code description from A

parent 3b4a9634
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Binary files /dev/null and b/Data/20180917/20180917_Q2-Q6-5050-2.txt differ
Binary files /dev/null and b/Data/20180919/20180919-Q2-Q5-5050-2.txt differ
Binary files /dev/null and b/Data/20210410/20210410_Q6Q5_5050_rerun.txt differ
Binary files /dev/null and b/Data/20210415/20210415_Q2-Q5-Q6-ideal-A.txt differ
Binary files /dev/null and b/Data/20210415/20210415_Q2-Q5-Q6-regular-A.txt differ
===
reg_sol_model_get_eutectic.py
===
This code applies a regular solution model to a multicomponent solution to obtain the eutectic melting points (in Celsius) and compositions of the eutectics.
To use, in the inputs section, put:
-Filename for a .csv file with the single component melting points and enthalpies of melting (they should be labeled “mp_C” and “Hfus”, respectively)
-Filename for a .csv file with the binary interaction parameters (this could be the output of the reg_sol_model_get_L_from_binary.py code)
-List of components (the codes/names for the components should match with what is in the .csv files) in the mixture
-Number of components in the mixture (can be multiple). For example, putting [2,3] would calculate all binary and ternary mixtures
-Filename for output
The output file will contain all the eutectic melting points (in Celsius) and compositions, ordered by eutectic melting point.
The code applies the regular solution model derived in Baclig et al. "Large Decrease in Melting Point of Benzoquinones via High-n Eutectic MixingPredicted by a Regular Solution Model," which assumes immsicible solid phases, a single liquid phase, only binary non-ideal interactions, and the Turnbull approximation.
===
reg_sol_model_get_L_from_binary.py
===
This code applies a regular solution model to the eutectic melting point measured from a binary solution to obtain the binary interaction parameter.
To run this code for a single mixture, set analysis_type = 1.
The properties of the components of the binary mixture are hardcoded in the file and must be changed there. These include the name, enthaly of melting, and temperature of melting, given by Xname, Hmelt_X, and Tmelt_X, where X is A or B. The measured eutectic is specified by Te. The seed for the solver (fsolve) is specified by Lguess (the interaction parameter) and xeguess (the molar fraction of B at the eutectic point), and different values for these can be tried if the solver does not converge.
To run this code in a loop over many mixtures, set analysis_type = 2.
The single component data should be in a .csv with filename specified in singledf, and containing columns labeled “mp_C” and “Hfus”
The binary component data should be in a .csv with filename specified in binarydf, and contain a column labeled “T_e” (in Celsius!).
The output file will be a .csv file with the binary interaction parameters calculated.
The code applies the regular solution model derived in Baclig et al. "Large Decrease in Melting Point of Benzoquinones via High-n Eutectic MixingPredicted by a Regular Solution Model," which assumes immsicible solid phases, a single liquid phase, only binary non-ideal interactions, and the Turnbull approximation.
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......@@ -6,39 +6,6 @@
- Also assumes that there is another folder ../plots/ which has subfolders for different plots.
- Also assumes that there is another folder ../pub_out/
Virtual Environment Information:
Make sure you have conda installed on your computer and up to date
Following these instructions: https://uoa-eresearch.github.io/eresearch-cookbook/recipe/2014/11/20/conda/
To create a new virtual environment:
- In the terminal, type: conda create -n eutecticquinones python=3.7 anaconda
- You can replace eutecticquinones with whatever you want your virtual environment to be called, as long as it is a single word (no spaces)
- To activate virtual environnment, in the terminal, type: conda activate eutecticquinones
- You should see (eutecticquinones) in front of your command line input now
- When (if) in vscode, make sure you select the right interpreter by clicking on Python X.X.X in the bottom left corner, then selecting the (eutecticquinones) interpreter from the top menu. You can also navigate to this by pressing command+shift+p and typing interpreter -> select interpreter -> choose the one in the virtual environment. You might need to restart VSCode to get it to show up.
Python version: 3.7
This installation of python already includes all the necessary packages required for this code (see below for details). If any of the packages are not installed in your version of python, you can look up how to install them with conda
Python version: 3.7
- Packages that are used in this code:
- os
- platform
- csv
- ast
- re
- time
- sys
- itertools
- math
- copy
- pandas
- numpy
- matplotlib
- scipy
# Data Files:
- Included are the raw data files for the Q2-Q5 Binary system (at the 50-50 composition) and the Q2-Q5-Q6 Ternary system (at the eutectic composition calculated by both the ideal solution model and the regular solution model, and including the 50-50 binary mixtures of each "pair" in this sytem)
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20190110_7Q-14-2.txt
20210415_7c-ideal-A.txt
20210415_7c-regular-A.txt
\ No newline at end of file
# This file may be used to create an environment using:
# $ conda create --name <env> --file <this file>
# platform: osx-64
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