Molecular Dynamics Simulations
We recreate the behaviour of atoms and molecules in motion — predicting material properties, nanoscale interactions, and surface phenomena with atomistic precision. MD simulations uncover fundamental mechanisms that cannot be observed experimentally at such small scales.
What Are Molecular Dynamics Simulations?
Molecular Dynamics (MD) tracks the motion of atoms by numerically solving Newton’s equations using well-defined interatomic potentials. With MD, we observe atomic vibrations, diffusion, adsorption, phase changes, mechanical response, and thermal transport at femtosecond resolution.
We use classical MD (Lennard-Jones, EAM, Tersoff, CHARMM, AMBER) for large systems and ab-initio MD (DFT-based) for highly accurate chemistry-driven systems. This enables deep insights into nanostructures, biomolecules, surfaces, interfaces, polymers, and material stability.
- Atomic-level clarity: Observe interactions that cannot be captured by experiments.
- Predict material performance: Strength, elasticity, diffusion rates, thermal conductivity.
- Accelerate material discovery: Screen new alloys, polymers, and nanomaterials.
- Understand surface behaviour: Adsorption, friction, wear, coating interactions.
- Bridge nano to macro: Provide parameters for continuum models (MD → FEM → CFD).
Our MD Simulation Process
What We Can Simulate
- Nanoscale materials: Nanotubes, nanoparticles, graphene, 2D materials.
- Polymers & soft matter: Chain mobility, swelling, crosslinking effects.
- Crystalline solids: Dislocation motion, defect formation, mechanical strength.
- Interfaces & surfaces: Adhesion, friction, lubrication, coating behaviour.
- Biomolecular systems: Protein folding, ligand interactions, DNA stability.
- Thermal transport: Phonon scattering and molecular-level heat conduction.
- Phase transitions: Melting, amorphisation, crystallisation.
Scientific References
Materials Today, 2021 — Force field accuracy, ensemble selection, and MD reliability.
Computational Materials Science, 2022 — Predicting mechanical and thermal behaviour at nanoscale.
Journal of Chemical Physics, 2023 — Polymer chain dynamics and interface behaviour.
Ready to Explore Atomic-Scale Material Behaviour?
From nanostructures to biomolecules — MD reveals interactions atom by atom.
Get an MD Simulation QuoteMolecular Dynamics Simulations
We recreate the behaviour of atoms and molecules in motion — predicting material properties, nanoscale interactions, and surface phenomena with atomistic precision. MD simulations uncover fundamental mechanisms that cannot be observed experimentally at such small scales.
What Are Molecular Dynamics Simulations?
Molecular Dynamics (MD) tracks the motion of atoms by numerically solving Newton’s equations using well-defined interatomic potentials. With MD, we observe atomic vibrations, diffusion, adsorption, phase changes, mechanical response, and thermal transport at femtosecond resolution.
We use classical MD (Lennard-Jones, EAM, Tersoff, CHARMM, AMBER) for large systems and ab-initio MD (DFT-based) for highly accurate chemistry-driven systems. This enables deep insights into nanostructures, biomolecules, surfaces, interfaces, polymers, and material stability.
- Atomic-level clarity: Observe interactions that cannot be captured by experiments.
- Predict material performance: Strength, elasticity, diffusion rates, thermal conductivity.
- Accelerate material discovery: Screen new alloys, polymers, and nanomaterials.
- Understand surface behaviour: Adsorption, friction, wear, coating interactions.
- Bridge nano to macro: Provide parameters for continuum models (MD → FEM → CFD).
Our MD Simulation Process
What We Can Simulate
- Nanoscale materials: Nanotubes, nanoparticles, graphene, 2D materials.
- Polymers & soft matter: Chain mobility, swelling, crosslinking effects.
- Crystalline solids: Dislocation motion, defect formation, mechanical strength.
- Interfaces & surfaces: Adhesion, friction, lubrication, coating behaviour.
- Biomolecular systems: Protein folding, ligand interactions, DNA stability.
- Thermal transport: Phonon scattering and molecular-level heat conduction.
- Phase transitions: Melting, amorphisation, crystallisation.
Scientific References
Materials Today, 2021 — Force field accuracy, ensemble selection, and MD reliability.
Computational Materials Science, 2022 — Predicting mechanical and thermal behaviour at nanoscale.
Journal of Chemical Physics, 2023 — Polymer chain dynamics and interface behaviour.
Ready to Explore Atomic-Scale Material Behaviour?
From nanostructures to biomolecules — MD reveals interactions atom by atom.
Get an MD Simulation Quote