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Under ambient conditions, most surfaces are covered with a thin film of water. As such solid-water interfaces are of relevance to a huge array of scientific and technologic areas. Exciting recent advances in computational algorithms and hardware mean it is now possible to examine in intimate details structures and dynamics at solid-liquid interfaces entirely from first principles. Over the last few years we have studied a variety of systems such as water on salt, the controversial water/TiO2 interfaces and water on ZnO.

Other types of interfaces that are of interest to the group are oil/water and oil/solid substrate interfaces, which play an important role in the oil and gas industry. For example, in many enhanced oil recovery techniques surface active substances (e.g. surfactants) are added into the system to lower the interfacial tension between water and oil which help reduce the capillary force and promote the detachment of oil or gas molecules from pore surfaces. We conduct extensive molecular dynamics simulations to obtain molecular level insights into the factors affecting the water/oil interfacial tension. The results could be used to improve the design of effective surfactant formulation at specific system conditions (e.g. temperature, salinity).




Related Publications 

Visualization of Water-Induced Surface Segregation of Polarons on Rutile TiO2(110).
CM Yim, J Chen, Y Zhang, B-J Shaw, CL Pang, DC Grinter, H Bluhm, M Salmeron, CA Muryn, A Michaelides, G Thornton – Journal of Physical Chemistry Letters (2018) 9, 4865
Structure of a model TiO2 photocatalytic interface
H Hussain, G Tocci, T Woolcot, X Torrelles, CL Pang, DS Humphrey, CM Yim, DC Grinter, G Cabailh, O Bikondoa, R Lindsay, J Zegenhagen, A Michaelides, G Thornton – Nat Mater (2016) 16, 461