Solutions are obtainable using any combination of three different methods

  1. QSAR  for statistical correlations
  2. Thermodynamics based on quasi-chemical engineering thermodynamics (group contributions or COSMO surface charge profiles)
  3. Simulations on quantum, molecular or coarse-grained level


  • crude oil composition generation (QSAR, simulation)
  • molecular SARA analysis
  • conversion spectral information to molecular composition
  • emulsion composition calculation (simulation)
  • surfactant adsorption calculation (simulation)
  • geochemical surface chemistry construction (quantum, atomistic and coarse-grained simulation)
  • brine modeling (atomistic and coarse-grained simulation)
  • asphaltene precipitation modeling (thermodynamics and simulation)
  • lumped modeling through group contributions and SMARTS (chemical informatics/themrodynamics)
  • shale chemicals composition calculation