Calyx Molecular

Technical Capabilities

Calyx Molecular provides free-energy–based molecular simulation workflows designed for structured integration into Horizon Europe consortia, particularly in materials discovery, separations, and digital twin architectures.

1. Adsorption & Interfacial Thermodynamics

  • Standard-state adsorption free energy (ΔGads) calculations
  • Curvature-dependent adsorption on graphitic and porous systems
  • Charge-state dependent binding (ionizable compounds)
  • Orientation-resolved adsorption landscapes (ΔG(s,θ))
  • Confinement-driven selectivity in nanoporous materials

2. Simulation Methodology

  • Molecular Dynamics (MD) simulations in aqueous and gas environments
  • Grand Canonical Monte Carlo (GCMC) for adsorption isotherms
  • Umbrella Sampling and Potential of Mean Force (PMF)
  • MBAR / WHAM reweighting for rigorous free-energy reconstruction
  • Thermodynamic integration and statistical mechanical analysis

3. Decision Metrics Delivered to Consortia

  • Material screening and ranking matrices
  • Selectivity and partition coefficients
  • Capacity and adsorption site classification
  • Regeneration and stability indicators
  • Physics-informed descriptors for AI surrogate models

4. Typical Horizon Role

  • WP2–WP3 simulation and descriptor generation
  • Digital twin building block for material screening
  • Integration with experimental WP validation loops
  • Physics-grounded dataset production for AI partners

Calyx Molecular does not replace experimental development; it reduces uncertainty before prototyping.