Autogasuptake: A simple Python script for automating the calculation and visualization of gas uptake from a raw data file

GitHub - wjgoarxiv/Autogasuptake: :: A simple Python script for automating the calculation and visualization of gas uptake from a raw data file ::A simple Python script for automating the calculation and visualization of gas uptake from a raw data file :: - GitHub - wjgoarxiv/Autogasuptake: :: A simple Python script for automating the calculation and visualization of gas uptake from a raw data file ::github.com

Introduction

Autogasuptake is a convinient tool for automating the calculation and visualization of gas uptake from a raw csv file that contains the cylinder volume and the pressure of the gas in the experimental system.

Requirements

You will need below packages to run Autogasuptake. But don't worry, you can install them all with pip or pip3. Personally, I'm highly recommend you to use Anaconda as your Python distribution.

pandas
matplotlib
numpy
scipy
scikit-learn
seaborn
pyfiglet
tabulate

Features

Can polish the raw data file
z value calculation based on Peng-Robinson & Redlich-Kwong EOS models
Can calculate the gas uptake based on the z value
Supply various user options
Can decorate the graph with research figure style
Can export the graph as a png, pdf, or svg file

How to Install

It is easy to install Autogasuptake. Just use pip or pip3 to install it.

pip install autogasuptake

pip3 install autogasuptake

How to Use

(1) Graph plotting

After installing Autogasuptake, you can execute it right in the terminal. But before you use it, you need to prepare csv files from your experimental data (mainly came from the LabVIEW program). Note that LabVIEW program exports the data in a csv file with space as the delimiter (but it's ok if you use comma (',') as delimiter. The program automatically recognizes this and proceeds with data processing normally). It looks like this:

570.000000 406.754852
569.799988 406.006744
569.799988 404.104126
569.799988 401.781738

The first column is the pressure (psi) of your system, and the second column is the volumn (mL) of the cylinder. Make sure to remember the location where you save these raw csv files.

Then, deploy Autogasuptake in your terminal.

autogasuptake

The program initiates, and firstly asks you to make the settings.txt file if you don't have one.

ERROR There is no `settings.txt` file in the current directory. I will make a new `settings.txt` file for you.
INFO The `settings.txt` file has been created. Please edit the file and run the program again.

If you have already have your own settings.txt file, you won't see this message.

The exported settings.txt file looks like this:

###################################
############ SETTINGS.TXT #############
###################################
# NOTE: This file should be located in the directory where you are executing the program. This can be done by typing `pwd` in the terminal. Check your current location. 
# NOTE: You can mark `#` in front of the lines you don't want to use. 
# NOTE: This file should be named as `settings.txt`. If isn't, the program cannot load the settings. 

###########################################################
# Target directory where the raw data files are located. 
directory = ./ 

# Data collection frequency (in ms); the value when you set in the LabVIEW program. 
frequency = 300000

# Experimental temperature (in K) 
temperature = 276.3 

# Critical temperature of your interested gas (in K) 
tc = 209.5389

# Critical pressure of your interested gas (in bar) 
pc = 55.034

# Acentric factor of your interested gas 
omega = 0 

# Time unit (h, m, or s) 
tunit = m

# Whether to decorate the graph with research figure style (options: y, n) 
graph-decorate = y

# Plot type (options: line, scatter) 
plot-type = scatter

# Whether to include the title in the graph (options: y, n) 
include-title = n

# Output file type (options: png, pdf, svg) 
output-file-type = png 

# Equation of state model (options: rk, pr) 
eos = pr 

# Water mass you used in the experiment (in g) 
water-mass = 50

# Type of the clathrate (options: sI, sII, sH, SCS-I, TS–I, HS-I, and none)
clathrate-type = sII

Basically, you should choose your interested gas and find its critical temperture, critical pressure, and acentric factor. And carefully modify settings.txt file according to your found values. Note that the demo settings.txt file is written for the calculation of gas uptake of $K r$ molecules.
After then, you can choose whether to decorate the graph with research figure style, whether to include the title in the graph, and the output file type. Especially, if you choose y for the graph decoration, the program will change the font-style, font-size, and line-width of the graph. If you write n for the graph decoration, the plot will be exported with the default style. If you want to know more about the decorated style and the default style, refer to the below comparison.
(n) Default style

(y) Decorated style
You can also choose the equation of state model you want to use. Currently, the program supports two EOS models: Redlich-Kwong (RK) and Peng-Robinson (PR). The detailed information about the EOS models is given in the below section.
The plot type can be either line or scatter.
(line) Line plot

(scatter) Scatter plot
If you choose line, the program will plot the gas uptake data with a line. Consecutively, the program will ask the line width that you want to use.
If you choose scatter, the program will plot the gas uptake data with a scatter plot. Consecutively, the program will ask the total number of points that you want to include in the plot. The program will divide the total number of points by the number of data points you have, and then plot the data points with the same interval.

(2) Making a new output CSV

After the program outputs the graph, it collects the processed data and creates a new CSV file to provide to the user. After the program runs, check the target directory again. The file looks like this:

Pressure (psi)	Cylinder volume (mL)	Pressure (bar)	Cylinder volume (L)	Time (min)	Delta_V (L)	Gas uptake (mol of gas)	Gas uptake (mol of gas / mol of water)
...	...	...	...	...	...	...	...

Equation of State (EOS) information

Redlich-Kwong (RK) EOS

Redlich-Kwong EOS is one of the most popular EOSs. To calculate the compressibility factor ( $z$ ) the program uses the following equations:

T r = \frac{T}{T _{c}}, P r = \frac{P}{P _{c}}

a = 0.42748 \frac{R ^{2} T _{c}^{2.5}}{P _{c}}, b = 0.08664 \frac{R T _{c}}{P _{c}}

A = a P / R T^{2.5}, B = b P / R T

z, w h er e z^{3} - z^{2} + (A - B - B^{2}) z - A B = 0

Where $T$ is the experimental temperature, $T_{c}$ is the critical temperature, $P$ is the experimental pressure, $P_{c}$ is the critical pressure, $R$ is the gas constant, and $ω$ is the acentric factor. $a, b, A,$ and $B$ are the parameters of the EOS.
The $z$ value is calculated by using the Newton's method.

Peng-Robinson (PR) EOS

Peng-Robinson EOS is more newer than Redlich-Kwong EOS and also one of the most popular EOSs. To calculate the compressibility factor ( $z$ ), the program uses the following equations:

T r = \frac{T}{T _{c}}, P r = \frac{P}{P _{c}}

a = 0.45724 \frac{R ^{2} T _{c}^{2}}{P _{c}}, b = 0.07780 \frac{R T _{c}}{P _{c}}

κ = 0.37464 + 1.54226 ω - 0.26992 ω^{2}

α = (1 + κ (1 - T_{r}))^{2}

A = \frac{α a p}{R ^{2} T ^{2}}, B = \frac{b p}{R T}

z, w h er e z^{3} - (1 - B) z^{2} + (A - 2 B - 3 B^{2}) z - (A B - B^{2} - B^{3}) = 0

Where $T$ is the experimental temperature, $T_{c}$ is the critical temperature, $P$ is the experimental pressure, $P_{c}$ is the critical pressure, $R$ is the gas constant, and $ω$ is the acentric factor. $a$ , $b$ , $κ$ and $α$ are the parameters of the Peng-Robinson EOS.

A huge thanks for @CorySimon making the Peng-Robinson Equation of State solver. It was helpful to make a function for Peng-Robinson EOS.

Equation used

Gas uptake equation

The gas uptake (mol of gas / mol of water) is simply calculated by using the following equation:

\frac{n _{g a s}}{n _{w a t er}} = \frac{P _{e x p} Δ V}{z R T _{e x p}} \frac{1}{\frac{m _{w a t er}}{M _{w a t er}}}

Where $n_{g a s}$ is the moles of gas molecules, $n_{w a t er}$ presents the moles of water molecules, $P_{e x p}$ is the experimental pressure, $Δ V$ is the volume change in ISCO syringe pump, $z$ is the compressibility factor, $R$ is the gas constant, $T_{e x p}$ is the experimental temperature, $m_{w a t er}$ is the mass of water, and $M_{w a t er}$ is the molar mass of water.

When the user select the clathrate-typeoption as sI, sII, sH, SCS-I, TS-I, and HS-I, the program will calculate the theoretical maximum gas uptake value. The program uses the following equation to calculate the theoretical maximum gas uptake value:

(s I) 2 S \cdot 6 L \cdot 46 H_{2} O \to \frac{8}{46} = 0.1739

(s I I) 8 S \cdot 16 L \cdot 136 H_{2} O \to \frac{24}{136} = 0.1765

(sH) 3 S \cdot 2 M \cdot 1 L \cdot 34 H_{2} O \to \frac{6}{34} = 0.1765

(S C S - I) 48 T \cdot 16 D \cdot 368 H_{2} O \to \frac{16}{368} = 0.0435

(T S - I) 4 P \cdot 16 T \cdot 10 D \cdot 172 H_{2} O \to \frac{10}{172} = 0.0581

(H S - I) 4 P \cdot 4 T \cdot 6 D \cdot 80 H_{2} O \to \frac{6}{80} = 0.0750

Where $S$ stands for the small cage, $M$ stands for the medium cage, and $L$ stands for the large cage. For semi-clathrates, $D$ stands for the pentagon-dodecahedron cage, $P$ stands for the pentadecahedron cage, and $T$ stands for the tetradecahedron cage.

If you don't want to mark the theoretical maximum gas uptake value in your plot, you can simply select the clathrate-type option as none.

When clathrate-type is on — **When** **`clathrate-type`** **is on**

When clathrate-type is none — When `clathrate-type` is `none`

For advanced users

By utilizing the bash script, you can automate the sequence to treat several .csv files in your target folder. But make sure to check if it is okay to use the same settings.txt to treat your raw CSV files.

Let's see the example.

.
├── Raw1.csv
├── Raw2.csv
├── Raw3.csv
├── Raw4.csv
└── settings.txt

I put 4 raw csv files in the same directory with the pre-written settings.txt file. It looks like this:

###################################
############ SETTINGS.TXT #############
###################################
# NOTE: This file should be located in the directory where you are executing the program. This can be done by typing `pwd` in the terminal. Check your current location. 
# NOTE: You can mark `#` in front of the lines you don't want to use. 
# NOTE: This file should be named as `settings.txt`. If isn't, the program cannot load the settings. 

###########################################################
# Target directory where the raw data files are located. 
directory = ./ 

# Data collection frequency (in ms); the value when you set in the LabVIEW program. 
frequency = 300000

# Experimental temperature (in K) 
temperature = 276.3 

# Critical temperature of your interested gas (in K) 
tc = 209.5389

# Critical pressure of your interested gas (in bar) 
pc = 55.034

# Acentric factor of your interested gas 
omega = 0 

# Time unit (h, m, or s) 
tunit = m

# Whether to decorate the graph with research figure style (options: y, n) 
graph-decorate = y

# Plot type (options: line, scatter) 
plot-type = scatter

# Whether to include the title in the graph (options: y, n) 
include-title = n

# Output file type (options: png, pdf, svg) 
output-file-type = png 

# Equation of state model (options: rk, pr) 
eos = pr 

# Water mass you used in the experiment (in g) 
water-mass = 50

# Type of the clathrate (options: sI, sII, sH, SCS-I, TS–I, HS-I, and none)
clathrate-type = sII

Note that the gas type used in those raw files is $K r$ . I wrote every $T_{c}$ , $P_{c}$ , $ω$ values for $K r$ , and I chose EOS as Peng-Robinson. Kr hydrate is known as sII structure, therefore, I wrote clathrate-type as sII. For the scatter plot, I chose to contain 50 points of data in every plot. The automation code looks like this:

#!/bin/bash
# advanced.sh
for filenum in 0 2 4 6
do
  autogasuptake << EOF
  $filenum
  50
EOF
done

Unfortunately, autogasuptake cannot distinguish output CSV data exported from running it. Thus, we might use the even number while the sequence loops. Authorize advanced.sh.

chmod +x advanced.sh

Then, execute it!

./advanced.sh

Then, the overall files inside the current directory might be like this:

.
├── Raw1.csv
├── Raw1.png
├── Raw1_OUTDATA.csv
├── Raw2.csv
├── Raw2.png
├── Raw2_OUTDATA.csv
├── Raw3.csv
├── Raw3.png
├── Raw3_OUTDATA.csv
├── Raw4.csv
├── Raw4.png
├── Raw4_OUTDATA.csv
├── advanced.sh
└── settings.txt

The output looks like this:

Outputs

Raw 1

Raw 2

Raw 3

Raw 4

License

MIT License

Author

wjgoarxiv