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Towards A Predictive First Principles Understanding Of Molecular Adsorption On Graphene

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Technical Report,30 Sep 2012,29 Sep 2016

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University College London London United Kingdom

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The adsorption of atoms and molecules on surfaces is of central importance to an almost endless list of practical applications and everyday phenomena, such as corrosion, lubrication, friction, catalysis, coatings, and sensors to name but a few. In terms of understanding the properties of surfaces and the processes that occur on them, computer simulation techniques have been incredibly useful. However, even the most sophisticated quantum mechanical approaches struggle to make accurate predictions about the adsorption of molecules on surfaces, especially for the case of weakly interacting adsorbates. In this project we used and developed state-of-the-art quantum mechanical methods to make accurate predictions about the interaction strength and adsorption structure of molecules on a range of substrates and under confinement. This has led to new insight into how e.g. water binds to clay surfaces. An additional very positive outcome of this project is the development of an improved algorithm for quantum Monte Carlo simulations of complex materials, which provides both improved accuracy and improved computational efficiency.

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