Calyx Molecular

Molecular simulation · adsorption · confined systems

Free-Energy–Driven Molecular Simulation for Adsorption and Confined Systems

Physics-grounded workflows combining MD, Monte Carlo, and free-energy reconstruction to screen, rank, and de-risk materials before experimental scale-up.

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WORKFLOW Molecular Simulation MD • MC • Sampling in confinement Systems MOFs • Carbons Free-Energy Layer PMF / Umbrella • MBAR / WHAM ΔG(s), ΔG(θ) Charge Decision Metrics Screen • Rank • De-risk Selectivity Capacity Consortium Integration WP task • dataset • validation loop Digital Twin

Technical scope

  • Gas adsorption and separation in MOFs, ZIFs, carbons, nanotubes
  • Aqueous adsorption of pharmaceuticals, ions, and organics
  • Curvature-, orientation-, and charge-state–dependent binding
  • Interfacial thermodynamics and confinement-driven selectivity

Methodological core

  • Molecular Dynamics (MD)
  • Grand Canonical Monte Carlo (GCMC)
  • Umbrella sampling / PMF
  • MBAR / WHAM reconstruction
  • Thermodynamic integration

Outputs are structured for integration into digital/AI workflows.

Output metrics

  • Standard-state adsorption free energies ΔG_ads
  • Selectivity, partition coefficients, and capacity indicators
  • Orientation-resolved binding landscapes and order parameters
  • Thermodynamic stability and regeneration-relevant signals

Contact

For collaboration, proposals, or technical discussions:

Email: info@calyxmolecular.com