Accelerate Product Development with BIOVIA Materials Studio

Catalysts enable more efficient and selective chemical synthesis by controlling chemical reaction pathways. They underpin the processing of oil into specialty chemicals and the manufacture of many everyday chemical products and pharmaceuticals. They also enable technology such as fuel cells and catalytic converters and thus play a key role in preserving the environment. Improving the overall efficiency of existing catalysts – their activity, selectivity and stability – is therefore an active area of research. Even marginal improvements in catalytic activity can net tens or hundreds of millions of dollars in savings through reduced energy consumption.

Catalysts > Dassault Systemes

Providing a Unique Insight

BIOVIA Materials Studio provides a comprehensive suite of methods to predict and characterize the behavior of catalysts in silico, which provides provide unique insight into these interactions and significantly accelerate catalyst design and optimization.



Predicting Catalysts Properties

  • Locate the most stable adsorption sites in materials such as zeolites
  • Calculate the impacts of local geometries and/or defects on the catalyst’s mechanism of action
  • Screen new catalysts based on their chemical structures via statistical and Machine Learning methods
  • Assess the electronic and chemical properties of metal-ligand complexes
  • Predict catalyst structure and properties for large systems such as nanoparticles (>500 atoms)
BIOVIA-Materials-Studio-Chemicals and Catalyst-Catalyst-Properties > Dassault Systemes

Reaction Modeling

  • Predict reaction energies, activation barriers, and kinetic rate constants
  • Conduct simulations of chemical reactions taking place at crystal surfaces
  • Predict concentrations of reactants and products under various reactor conditions and geometries
BIOVIA-Materials-Studio-Chemicals and Catalyst-Specialty-Chemicals2 > Dassault Systemes

Specialty Chemicals

  • 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
BIOVIA-Materials-Studio-Chemicals and Catalyst-Specialty-Chemicals > Dassault Systemes

Bulk Chemicals & Solvents

  • 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
BIOVIA-Materials-Studio-Chemicals and Catalyst-Bulk-Chemicals > Dassault Systemes

Explore Our Methods

The world of Chemicals & Catalysts is changing. Discover how to stay a step ahead with BIOVIA

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