Chemical Kinetics Simulation

From the rapid combustion of fuels to the subtle processes occurring within living cells, chemical reactions encompass a vast array of phenomena. Chemical kinetics simulation enables us to investigate the intricacies of these reactions by providing a virtual laboratory where we can explore and analyze their behavior. By simulating the motion of atoms and molecules, we can uncover the pathways, intermediates, and rate-limiting steps involved in a reaction.

One of the most impactful applications of chemical kinetics simulation lies in the realm of catalysis. By simulating the behavior of catalysts and their interaction with reactants, researchers can design and optimize catalytic systems for enhanced performance and selectivity. This plays a vital role in various industries, including pharmaceuticals, petrochemicals, and environmental sciences.

Running a reaction and measuring the end-point yield is analogous to skipping to the end of a book – you’ll find an answer but learn very little along the way. By profiling the reaction kinetics, you read the story of the reaction and can uncover elegant solutions that would otherwise be difficult to find.

In this talk, we investigate the use of kinetic simulations to aid understanding and guide experimentation in complex catalytic reactions. Using simulations, we challenge our preconceptions, allowing for novel solutions and new understanding.