Materials

 

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

Properties of soft materials

  • emulsion stability
  • Balanced emulsion prediction
  • surfactant adsorption (simulation, thermodynamics)
  • surface tension prediction (simulation, thermodynamics
  • polymer film formation for electronics (simulation)
  • polymer surface reconstruction (simulation)
  • 3D amorphous builder (simulation)
  • filler-polymer interface adhesion strength (simulation)
  • mechanical modulus prediction (QSAR and simulation)
  • surface decoration (simulation)
  • Micelle formation and CMC prediction (QSAR and simulation)
  • HLB prediction (QSAR)
  • prediction of small molecule permeability in polymers (QSAR and simulation)
  • Overview of commercial surfactants with annotated properties
  • glue/thermoharder formation kinetics (coarse-grained simulation)

Properties of hard materials

  • import and modificaiton of .cif crystal cell format
  • reconstruction of 3D periodic modeling boxes
  • modification inorganic surfaces with chemically bound organics
  • modeling inorganic crystal structures (quantum and atomistic simulation)
  • surface construction for catalysis optimization (quantum plane wave)
  • adsorption of small organics on clay (atomistic simulation)
  • mineral surface reconstruction for geochemistry
  • zeolite charge calculation (quantum simulation)
  • zeolite absorption modeling (atomistic simulation)
  • MOF charge calculation (quantum calculation)
  • MOF absorption modeling (atomistic simulation)

All solutions are obtainable as workflows, in Tcl, Python or CULGI scripts.