Theory and Computation Group

We focus on theoretical and computational modelling activities in the Advanced Technology Institute, bringing together a large variety of advanced research tools used on dedicated high-performance computing platforms.

What we are doing

Our nanofluidic activity employs state-of-the-art computational methods to perform simulations and calculations in order to better understand molecular interactions with nanotubes. Amongst these are quantum studies of the interaction of a water molecule with a nanotube, as well as molecular dynamics simulations to allow the study of continuously flowing water through and around carbon nanotubes.

Nature offers a large variety of systems that very efficiently transform energy or fulfill a specific function. Examples are photosynthesis in plants and molecular motors performing specific tasks in the human body. Theory and computational modelling help us to understand these complex nanosystems and to learn how to replicate the underlying processes for applications in novel biotechnological systems.

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Find us


Theory and Computation Group
Advanced Technology Institute
University of Surrey
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