Successful Chemicals and Materials Deisgn Webinar Series

Webinar Abstracts:

Design and Optimization of Catalysts: Using Molecular Modeling to Improve Performance

Many chemical processes would be commercially infeasible or even impossible without the use of catalysts: catalysis-based chemical synthesis accounts for 60% of chemical products and 90% of current chemical processes. Indeed, starting from the earliest commercial processes – such as the Haber process for ammonia synthesis – catalysts have become a $2 billion global industry, and have an impact on billions more in production. The rising cost of feedstock and energy demands a continual improvement in the efficiency of catalysts and processes in current use. Choosing the right catalyst can lower the needed amount of raw materials; reduce the cost of energy; and decrease the quantity of by product and associated separations cost.

Molecular modeling has proven to be an effective tool in the design and optimization of catalysts. Modern modeling approaches are applicable to virtually all catalyst materials such as metallocenes, metal oxide surfaces, or zeolites.

This webinar will provide an overview of the ways that chemical companies have benefited from using molecular modeling to understand reactions and improve catalysts. Attendees will get an overview of the methods available as well as examples of how they can be applied to challenging industrial research problems. Specific case studies will be taken from to the across the chemical industry including segments like petrochemicals, performance polymers, coatings, and fine & specialty chemicals.

Introduction to Modeling and Simulation

Refine and drive your experimentation with virtual research from the quantum to the mesoscale. Over the last 15 years Accelrys has developed solutions implemented by 100s of organizations worldwide in areas including pharmaceutical development, petrochemicals, and performance polymers. This webinar will provide an introduction to modeling and simulation and how it would fit into your workflow. This will be demonstrated using Materials Studio.

It offers tools spanning the length scales from the quantum to the mesoscale, enabling you to study, for example, crystal structure and crystallization processes, polymer properties, catalysis, and structure-activity relationships.

Best Practices in Molecular Modeling

Dr Anne Chaka, the Division Chief for Computational Chemistry at the NIST (National Institute of Standards and Technology) in Gaithersburg, Maryland, presents a webinar about how organizations have succeeded or failed in their use of modeling.

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