We focus on theoretical and computational modelling activities in the ATI, bringing together a large variety of advanced research tools used on dedicated high-performance computing platforms.
The Theory and Computation group’s nanofluidics 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. There is a strong biological driver also. 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.
The Theory and Computation group research in the field of physics of cement materials has the aim of developing a fundamental understanding of water transport thereby producing improved cement binders and concrete materials with improved longevity, thereby reducing global CO2 emissions. Concrete is the most widely used construction material on Earth and, whilst an inherently low CO2 emission material per tonne, huge annual production volumes means that concrete production is responsible for 5-8% of global CO2 emissions. Most emissions come from the production of the cement binder. Critical to improving cement materials is the understanding of water transport in cement. We are exploiting both molecular dynamics and Monte Carlo computer simulation techniques to model the transport of water on the nanoscale in cement-like materials. This forms part of two funded projects, one a European project with numerous academic and industrial collaborators. The computer modelling is designed to generate NMR relaxation rate data for comparison with experiments performed in Surrey laboratories.
Another research theme pursued in the Theory and Computation group deals with light-matter interaction in micro and nanostructured photonic materials. An important class of such materials is represented by photonic band gap (PBG) materials that present frequency ranges over which the electromagnetic light propagation is prohibited for all directions and polarizations. Due to their unique ability to mold the flow of light and to control the light-matter interaction, PBG materials lead to a broad new frontier both in basic science and technology. The Theory and Computation is developing a theoretical understanding of these materials and explores some of their novel functionalities. Directions of research include photonic band gap formation in hyperuniform disordered and quasiperiodic photonic structures, thermal radiation control in photonic crystals and all-information processing in photonic band gap architectures.
In the research direction of quantum computation, we study the physics of superconducting circuits. Our motivation comes from their potential usefulness as future quantum computational elements as well as devices such as single photon detectors or quantum limited amplifiers operating in the microwave regime. With a huge potential impact in applications, superconducting qubits are leading the way as a solid state based architecture especially with respect to their potential scalability and integration. Our research is focused on understanding the optical response of these devices and improving the control of the quantized degrees of freedom. Theoretically these challenges motivate us to develop efficient and large scale computer simulations for exact modelling and to deepen our understanding of the quantum optics of open driven systems in new regimes. This research area is a frontier of quantum engineering that is progressing rapidly with new laboratories joining the effort every year.