Chemical and Petrochemical
Beyond Green
With a growing green consciousness around the world, the chemical industry is often under pressure to reinvent. While computational materials science has never been more important to developing environmentally friendly processes, there are also benefits to consider such as improved cost-effectiveness, better process efficiency and a greater competitive advantage.
Materials Design can help you understand and improve chemical reactions, catalysts, and separation processes.
Now is the time to explore design options at the materials level.
What can Materials Design do for you? Here are just a few examples of how we can work with your team:
- Remove sulfur from Diesel fuels by novel catalysts
- Find new catalysts for the processing of biofuels
- Improve environmentally friendly processes for synthesis
- Optimize of heterogeneous catalysts, e.g. selective oxidation catalysts
- Replace HFC refrigerants, e.g. by finding additives to supercritical CO2
- Improve high-performance polymeric batteries
- Use advanced materials for the electronics industry (liquid crystals, functional polymers)
- Replace toxic elements such as cadmium through environmentally responsible pigments
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- A DFT Study of CoMoS and NiMoS Catalysts: from Nano-Crystallite Morphology to Selective Hydrodesulfurization
- Catalytic isomerization of 2-pentene in H-ZSM-22—A DFT investigation
- Acidity of Amorphous Silica-Alumina: From Coordination Promotion of Lewis Sites to Proton Transfer
- Ab initio thermodynamics of oxide surfaces: O₂ on Fe₂O₃ (0001)
- Framework dynamics including computer simulations of the water adsorption isotherm of zeolite Na-MAP
- Reconciliation of ab initio theory and experimental elastic properties of Al₂O₃
- Molecular Modeling High-Throughput Experimentation (HTE): Meeting the Challenges of Catalysts, Chemicals and Materials Design
- Understanding and predicting improved sulfide catalysts: Insights from first principles modeling
- Design of new materials whose use produces a chemical bond with a descriptor of said bond
- Derivation of an Optimized Potential Model for Phase Equilibria (OPPE) for Sulfides and Thiols