Interactive Concepts
Educational tools to understand complex scientific ideas
A collection of interactive web-based explanations for key concepts in molecular dynamics, polymer physics, and computational materials science. These visualizations were created to make abstract scientific ideas more intuitive and accessible.
Available Visualizations
Einstein Mean Square Displacement (MSD) Analysis
Interactive tutorial on calculating diffusion coefficients from molecular dynamics trajectories. Learn about center-of-mass calculations, unwrapping periodic boundary conditions, the sliding window algorithm, and linear fitting techniques to extract transport properties from polymer chain motion.
Demonstration using LAMMPS trajectory data with real-time MSD calculation and visualization
Orientational Autocorrelation Function (OACF)
Understanding how molecular segments relax and rotate over time. Explore the geometry of vector definitions, Legendre polynomials, time evolution of correlation functions, and how to interpret relaxation time ratios to distinguish between diffusional and jump-like motion.
Based on: Horinaka et al., "Molecular dynamics simulation of local motion of polystyrene chain end—comparison with the fluorescence depolarization study"
Educational Resources
Computational Techniques — Python Basics
A practical guide for CHL7002 students at IIT Delhi. Learn Python fundamentals including variables, data types, control flow, functions, NumPy, Pandas, and how to read and fix common errors.
Course: CHL7002 Computational Techniques for Chemical Engineers
More concepts coming soon…