Ayan Basu

Welcome to my website! My name is Ayan Basu, and I am a Ph.D. student at the Indian Institute of Technology (IIT) Delhi, specializing in molecular scale fracture mechanics under Prof. Gaurav Singh.

This website is a space where I can share my research and findings with fellow academics, researchers, and anyone interested in the field of molecular mechanics. My work focuses on the study of the mechanical behavior of molecules and how they interact with each other in presence of defects and cracks.

For detail please refer to the CV.

As a researcher, I am constantly exploring new avenues of inquiry and striving to deepen my understanding of the subject matter. This website is an extension of that pursuit, where I aim to share my knowledge and insights with others who share my passion for molecular mechanics.

I invite you to explore this site and discover more about my work. Here, you will find a range of content, including research papers, presentations, and useful links that discuss the latest developments in the field.

Thank you for visiting my website, and I hope that you find the information and resources here useful and informative.

What am I currently doing?

I am focused on investigating crack growth near boundaries at an atomistic scale, with a specific focus on how temperature and pressure influence this process. To achieve this, I am using LAMMPS and Python to conduct computational simulations that model the behavior of atoms and molecules in anisotropic materials. Additionally, I am studying hydrogen diffusion into solids, which is an important area of research in materials science and explains a key step of a nanometer-thin layer-splitting process. My work involves a combination of simulation, analysis, and experimentation and requires a strong background in materials science and continuum and fracture mechanics, as well as proficiency in computational techniques and programming. Ultimately, my goal is to contribute to a better understanding of the ion-diffused layer-splitting process.

Make yourself familiar with the basics

If you are looking to get familiar with molecular mechanics using LAMMPS, there are a few basic things you can do to get started. Molecular mechanics is a computational method used to study the behavior of molecules and materials, and LAMMPS is a popular software package that is widely used for molecular dynamics simulations.

Here are some steps you can take to begin your exploration of molecular mechanics with LAMMPS:

Familiarize yourself with the LAMMPS documentation: LAMMPS has extensive documentation that can help you understand how to use the software, including a user manual, tutorials, and examples, some of them can be found in the resources tab. Take some time to read through this documentation to get a sense of how LAMMPS works and what it can do.
Set up a simple simulation: Once you are familiar with the basics of LAMMPS, try setting up a simple simulation, such as a simulation of a small cluster of atoms, start with crystals. This will give you a sense of how LAMMPS works and how to set up simulations.
Explore different force fields: Force fields are mathematical models that describe the interactions between atoms and molecules in a system. LAMMPS supports a variety of different force fields, so try exploring different force fields to see how they affect the behavior of your system.
Run simulations with different parameters: LAMMPS allows you to vary a wide range of parameters in your simulations, such as temperature, pressure, and time step. Try running simulations with different parameters to see how they affect the behavior of your system.
Try to obtain the overall stress-strain diagrams and show which variables do and do not affect the material properties.
Analyze the results of your simulations: LAMMPS provides a range of tools for analyzing the results of your simulations, such as tools for visualizing trajectories and calculating the properties of your system. Try using these tools to analyze the results of your simulations and gain insights into the behavior of your system.
Get yourself familiar with three things (i) visualization tools like Ovito, VMD, etc. (ii) coding platforms like Python or MATLAB which help you to plot important diagrams from the data you obtain from LAMMPS. (iii) Molecular design tools like Nanoengineer-1, VESTA, VMD, etc. to help you design CNTs, silica-glass, multilayered graphene and more complex structures.

Overall, getting familiar with molecular mechanics using LAMMPS requires some initial effort and patience, but can be a rewarding experience. By following these steps and exploring different aspects of LAMMPS, you can gain a deeper understanding of molecular mechanics and how to use computational tools to study the behavior of materials and molecules.

Presentations

ISTAM PPTX

Crack very near to the loading boundary

ICCMS PPTX

Deformation mapping at atomistic scale

ECCOMAS PPTX

Elastoplastic Stress ahead of the crack tip silicon

ICAM PPTX

Elastoplastic Stress ahead of the crack tip and plastic yield

Animations

animation_edge.mp4

Edge bulk crack propagation

animation_50.mp4

Embedded bulk crack propagation

animation_95.mp4

Embedded near boundary crack propagation

Get in touch

Officially:

Mail: Ayan.Basu@am.iitd.ac.in or ayanbasu55@gmail.com

Call: +91 90380 12135

ORCID: 0000-0002-9178-0780