Angelos Michaelides

Structure and Dynamics of Interfacial Water

There are few molecules, if any, more important than water. However, remarkably little is known about how it interacts with surfaces, particularly at the molecular level. In this talk I will discuss some of our recent work on the application and development of a variety of state of the art computer simulation methods to better understand the structure and dynamics of water at surfaces and under confinement. Specific topics discussed will include work carried out in collaboration with experimentalists to understand the growth and diffusion of ice clusters at metal surfaces, heterogenous ice nucleation, and water confined within 1- and 2-dimensional membranes [1-5]. Methodological developments aimed at providing more accurate treatments of adsorption on and bonding within solids will also be covered, as well as an efficient machine learning strategy for simulating complex aqueous interfaces [7-8].

1. Fitzner et al., Proc. Nat. Acad. Sci. 116, 2009 (2019)
2. Fang et al., Nano Letters 22, 340 (2022)
3. Gerrard et al., J. Am. Chem. Soc. 141 8599 (2019)
4. Kapil et al, https://arxiv.org/abs/2110.14569
5. Thiemann et al., https://arxiv.org/abs/2202.04955
6. Zen et al., Proc. Nat. Acad. Sci. 115, 1724 (2018)
7. Schran et al., PNAS 118 (38) e2110077118 (2021)