Grants and Contributions:

Grant or Award spanning more than one fiscal year. (2017-2018 to 2022-2023)

Water, the liquid that bathes our planet and is essential for life, is a strange substance. For example, its thermal expansion coefficient, specific heat and compressibility all show anomalous behavior compared to simple substances, the latter two appearing to diverge at low temperature. A hypothesis that accounts for water's anomalous behaviour sounds stranger still: the existence of two distinct metastable liquid forms of water separated by a line of first order transitions that terminates in a liquid-liquid critical point (LLCP) thought to exist at pressures between 50-200MPa and temperatures below -50°C. Despite an increasing body of experimental evidence consistent with this hypothesis and a growing number of computer simulations of water-like models that exhibit this exotic phenomenon, no experiment has directly shown the liquid-liquid transition, since none has successfully avoided the rapid crystallization that prevents the study of the liquid state in the temperature and pressure range of the proposed LLCP.

The LLCP hypothesis is emblematic of the richness of liquid state physics. Two other liquid state phenomena of fundamental importance to materials science are the glass transition, the dramatic increase in viscosity of a liquid until it becomes an amorphous solid, and crystal nucleation, the process that initiates the transformation of a liquid to an ordered, crystalline solid. The overarching goal of my research is to use computer simulations to better understand the LLCP, glassy dynamics, crystal nucleation, and the connections between them.

One proposed idea is to study water nanodroplets, the surface tension and small radii of which can produce high internal pressures in the range proposed for the LLCP. They are miniature pressure chambers. Nucleation is also suppressed in nanodroplets, so they may prove to be ideal experimental probes to study liquid water at conditions that so far have remained out of reach. In terms of unifying our understanding of water, silica, and related network-forming liquids, we want to continue our progress in mapping their properties onto tetravalent colloidal systems, which have relatively simple, tunable interactions that are easier to understand. We want to further develop our surprising discovery of a model material with the potentially useful property of melting on cooling, the exact opposite of what one typically expects, and find ways of replicating the behaviour in real colloidal systems. Finally, building on success in applying the statistical mechanical and simulation techniques developed for the study of liquids to interdisciplinary work on fish-derived antimicrobial peptides, a lung surfactant protein and an anti-cell-proliferative drug candidate, we propose to study magnetic nanoparticles and how they can be used in tissue repair.