Nanomaterial Simulation Lab
Explore, Simulate, Innovate — The Nanomaterial Simulation Lab empowers researchers and students with a robust suite of computational tools and workflows. Our core modules span quantum and classical simulation techniques, crystallographic refinement, and molecular packing strategies. From DFT with Quantum ESPRESSO and WIEN2k to molecular dynamics with LAMMPS and advanced structure generation using ATOMSK and PACKMOL, learners gain hands-on experience in building, visualizing, and analyzing nanoscale systems.
Core Modules
1). Density Functional Theory (DFT) with Quantum ESPRESSO
- Geometry optimization, SCF, NSCF, DOS, and band structure workflows
- Pseudopotential selection and convergence strategies
- High-symmetry k-path generation and plotting
- Integration with XCrySDen and VESTA for visualization
2). All-Electron DFT with WIEN2k
- LAPW method fundamentals
- Structure generation and symmetry analysis
- Band structure and DOS visualization
- XCrySDen for Fermi surface and charge density plots
3). Classical Molecular Dynamics with LAMMPS
- Force field selection and simulation setup
- Thermostat/barostat implementation
- Nanoparticle and thin film simulations
4). Structure Generation with ATOMSK
- Supercells, defects, grain boundaries
- Format conversion for QE, LAMMPS, VASP
- Lattice manipulation and stacking faults
5). Molecular Packing with PACKMOL
- Solvated systems and nanocomposites
- Organic-inorganic hybrid packing
- Input preparation for MD simulations
6). Visual analysis of Crystallographic structures
- OVITO
- XcrySDen
- VESTA
8). Crystallographic Refinement with FullProf Suite
- Rietveld refinement and phase analysis
- Texture and microstrain modeling
- Integration with experimental XRD data
7). Trajectory Analysis with OVITO
- Atomic trajectory visualization
- Defect and dislocation tracking
- Python scripting for custom analysis
9). Crystal & Electronic Visualization with XCrySDen
- Visualization of crystal structures from DFT outputs
- Fermi surface and charge density plots
- k-point path generation and Brillouin zone visualization
- Integration with Quantum ESPRESSO, WIEN2k, and VASP
Advanced Modules: Facet Engineering & Crystal Modeling
10. Crystal Morphology & Facet Engineering
- Wulff constructions: Predicting equilibrium shapes
- Surface energy calculations: DFT-based assessment of {100}, {110}, {111} planes
- Different materials tuning using dopants, strain, or synthesis conditions
- Interface modeling: Grain boundaries, epitaxial matching, heterostructures
- Correlating facet exposure with reactivity, electronic properties, and catalytic activity
Learning Outcomes
- Simulate and visualize nanomaterials across quantum and classical scales
- Refine crystal structures and analyze electronic properties
- Design sustainable materials and drug delivery systems
- Integrate multiple tools for comprehensive material analysis
- Prepare publication-ready plots and simulation reports