My group specializes in molecular simulation in application to chemical engineering problems, material science and bimolecular systems.
Over the last 50 years, since the first Monte Carlo simulations by Metropolis and co-workers, molecular simulations have been playing an increasingly important role in a range of research areas, from thermodynamic properties of matter to material design and drug discovery.
There are several reasons for this. Simulations often provide an efficient alternative to experiments when conditions of interest are difficult or expensive to achieve (such as extreme pressures and temperatures); moreover, we can consider a much larger number of systems and conditions, thus significantly reducing the optimization cycle. Using computers one can imagine unphysical, chimerical systems, properties of which nevertheless may provide an important thermodynamic insight.
This "what if?" approach has been particularly useful in proposing new materials and structures for specific applications. Most importantly, molecular simulations provide a unique look at the system on a detailed molecular scale, thus underpinning physical effects responsible for its behaviour.
Sarkisov Research Group