How is Computational Chemistry Used in Optimization?
Computational Chemistry is a powerful tool in the optimization of catalytic processes. It involves the use of computer simulations to understand and predict the behavior of catalysts under various conditions. By modeling molecular interactions and reaction mechanisms, computational chemistry can: 1. Predict Optimal Conditions: Simulate different scenarios to find the most efficient reaction conditions. 2. Design New Catalysts: Help in designing catalysts with desired properties and improved performance. 3. Understand Mechanisms: Provide insights into the underlying mechanisms of catalysis, enabling better optimization strategies.
