Understanding complex aqueous systems

Water remains the most fascinating liquid in our world. It is not only the “elixir of life”, but its understanding is also crucial to tackle some of the most pressing societal challenges of our time, such as climate change, ocean accidification, and clean water supply.

In our research, we follow a bottoms up approach by using molecular simulations in order to provide atomistic insight into the aqueous phase. Examples are recent work on water flow in nanotubes, important for water purification technologies, or insight into the phase behavior of monolayer confined water, with great implications for nanotechnology and battery science. Furthermore, many of our projects in this field touch upon previously unknown fundamental phenomena, thus pushing forward our general understanding of the aqueous phase.[1][2]

Hexatic phase of monolayer confined water. The hexatic phase is neither a solid nor a liquid, but an intermediate, which agrees with previous theories about two-dimensional materials. It is characterized by almost freely rotating but immobile water molecules.[3]

References

  1. Fabian L. Thiemann and Christoph Schran and Patrick Rowe and Erich A. Müller and Angelos Michaelides (2022): Water flow in single-wall nanotubes: Oxygen makes it slip, hydrogen makes it stick. In: ACS Nano, vol. 16, no. 7, pp. 10775–10782, 2022.
  2. Nick Clark and Daniel J. Kelly and Mingwei Zhou and Yi-Chao Zou and Chang Woo Myung and David G. Hopkinson and Christoph Schran and Angelos Michaelides and Roman Gorbachev and Sarah J. Haigh (2022): Tracking single adatoms in liquid in a Transmission Electron Microscope. In: Nature, pp. 1–3, 2022, ISSN: 1476-4687.
  3. Venkat Kapil and Christoph Schran and Andrea Zen and Ji Chen and Chris J. Pickard and Angelos Michaelides (2022): The first-principles phase diagram of monolayer nanoconfined water. In: Nature, vol. 609, pp. 512-516, 2022, ISSN: 1476-4687.