- Build predictive models which correlate molecular descriptors to materials properties
- Predict thermophysical properties of polymers, surfactants, and bulk chemicals
- Design protective coatings by understanding surface chemical processes such as absorption and corrosion at the atomic scale
- Predict the bulk scale properties of mixtures of chemicals such as lubricants, polymer blends with Quantitative Structure-Property Relationship models
- Determine how changes in catalyst structure can impact the overall efficiency of bulk chemical production
- Gain an understanding of chemical reaction mechanisms in order to optimize chemical processes
- Model reactions across a solid catalyst surface to optimize reaction kinetics for a chemical conversion processes
- Perform reaction kinetics simulations to predict concentrations of reactants and products under various reactor and combustion models, conditions, and geometries
- Calculate further thermodynamic properties such as solubility and vapor pressure with BIOVIA COSMOtherm