Done by: Varsha Tumburu - 1901CS69
Click here to visit deployed project
- Python - Streamlit
Download the whole repo and move to that directory. Run the following commands:
pip install -r requirements.txt
streamlit run index.py
Then visit the local url that shows in cmd and voila!
Write a computer programming to deduce the total number of atoms and surface atoms for different shell of cuboctahedral/spherical shape. Plot % of atoms in bulk/surface versus particle size. The user should get idea to generate the thickness or size of nanoparticle for a particular application.(namely optical/electrical/magnetic/strength)
- Shape (Cuboctahedral/Spherical)
- Application (Optical/Electrical/Magnetic/Strength/None)
- Range of size of nanoparticle (default: 1-50 nm): Depends on user choice of application
- Table with deduced values of bulk and surface atoms for each particular layer
- Graph that plots the surface atom % and bulk atom % w.r.t. particle sizes
- Graph that shows relation between bulk/surface atom ratio w.r.t. particle sizes
- Firstly, a user must choose one of the shapes (Cuboctahedral/Spherical). Cuboctahedral is given as the default option.
- Then, the user can optionally choose one of the following applications. None is the default option in this case. This option can be used when the user wants to given in a custom range. The nanoparticle sizes are mentioned below:
| Application | Radius Range (nm) |
|---|---|
| Optical | 40-100 |
| Electrical | 10-20 |
| Magnetic | 1-10 |
| Strength | 1-50 |
| None | User Choice |
Finally, the user can click the Plot Graphs button.
The code uses the following formulae:
1. Total Number of atoms in Cuboctahedral shape = (10k^3 + 15k^2 + 11k + 3)/3
2. Number of atoms on the surface of Cuboctahedral shape = (10k^2 + 2)
3. Total Number of atoms in Spherical shape = (10k^3 - 15k^2 + 11k - 3)/3
4. Number of atoms on the surface of Spherical shape = (10k^2 - 20k + 12)
where k is the size of nanoparticle here
After the user gives the inputs, the application will apply the appropriate formulae to calculate surface atoms, bulk atoms and total atoms. First 5 rows of the dataset are then displayed in a table for the viewer.
Then we calculate the % of surface atoms and bulk atoms for the specified shape . These percentages are plotted for all particle sizes in the size range specified. Another graph for ratio between these atoms is also plotted.
You may interact with the interface here.
